Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6560. 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 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.15385 -0.56923 0. C -2.15384 0.89062 -0.00039 C -1.00814 1.57442 0.58571 C 0.04303 0.88495 1.09115 C 0.0429 -0.56304 1.09178 C -1.00832 -1.25275 0.58679 C -3.29501 -1.25261 -0.34567 C -3.29509 1.57382 -0.34594 H -1.02576 2.66417 0.58506 H 0.90987 1.39288 1.51265 H 0.90955 -1.07077 1.51391 H -1.02617 -2.34249 0.58708 H -3.98738 -0.93168 -1.11817 H -3.98741 1.2528 -1.11846 H -3.41146 2.6262 -0.11352 H -3.41153 -2.30494 -0.11309 S -4.62056 0.16112 1.01551 O -5.93569 0.1604 0.46501 O -4.23105 0.16193 2.38514 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 -2.153846 -0.569231 0.000000 2 6 0 -2.153843 0.890621 -0.000386 3 6 0 -1.008140 1.574416 0.585714 4 6 0 0.043029 0.884945 1.091146 5 6 0 0.042896 -0.563039 1.091775 6 6 0 -1.008324 -1.252750 0.586786 7 6 0 -3.295006 -1.252613 -0.345673 8 6 0 -3.295085 1.573818 -0.345939 9 1 0 -1.025756 2.664165 0.585057 10 1 0 0.909872 1.392880 1.512653 11 1 0 0.909555 -1.070768 1.513907 12 1 0 -1.026166 -2.342494 0.587083 13 1 0 -3.987378 -0.931685 -1.118173 14 1 0 -3.987408 1.252798 -1.118460 15 1 0 -3.411455 2.626201 -0.113523 16 1 0 -3.411529 -2.304938 -0.113092 17 16 0 -4.620557 0.161119 1.015512 18 8 0 -5.935694 0.160400 0.465013 19 8 0 -4.231045 0.161934 2.385136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459852 0.000000 3 C 2.500185 1.457300 0.000000 4 C 2.851576 2.453104 1.354913 0.000000 5 C 2.453097 2.851597 2.435054 1.447984 0.000000 6 C 1.457305 2.500205 2.827166 2.435049 1.354909 7 C 1.374317 2.452535 3.753576 4.216169 3.699102 8 C 2.452501 1.374263 2.469432 3.699022 4.216076 9 H 3.474151 2.181922 1.089892 2.136364 3.437096 10 H 3.940097 3.453679 2.137976 1.089533 2.180460 11 H 3.453676 3.940119 3.396483 2.180460 1.089533 12 H 2.181924 3.474163 3.916952 3.437095 2.136368 13 H 2.177963 2.816398 4.249663 4.942208 4.611169 14 H 2.816504 2.177894 3.447272 4.611084 4.942242 15 H 3.435877 2.146305 2.714978 4.051748 4.853508 16 H 2.146447 3.435997 4.616708 4.853814 4.052033 17 S 2.765744 2.765664 3.902780 4.720030 4.719959 18 O 3.879558 3.879719 5.127845 6.054927 6.054728 19 O 3.246264 3.245993 3.952232 4.523811 4.523819 6 7 8 9 10 6 C 0.000000 7 C 2.469493 0.000000 8 C 3.753497 2.826431 0.000000 9 H 3.916954 4.621353 2.684300 0.000000 10 H 3.396478 5.304056 4.600953 2.494645 0.000000 11 H 2.137973 4.601026 5.303948 4.307890 2.463648 12 H 1.089890 2.684308 4.621258 5.006659 4.307893 13 H 3.447424 1.085878 2.711671 4.960074 6.025604 14 H 4.249774 2.711771 1.085888 3.696662 5.561091 15 H 4.616463 3.887499 1.084006 2.486165 4.779058 16 H 2.715202 1.084002 3.887483 5.556196 5.915354 17 S 3.902699 2.368237 2.367730 4.401491 5.687709 18 O 5.127455 3.102749 3.102936 5.512780 7.034083 19 O 3.952382 3.214721 3.213753 4.446945 5.357750 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 5.561218 3.696898 0.000000 14 H 6.025659 4.960237 2.184483 0.000000 15 H 5.915001 5.555932 3.741599 1.796624 0.000000 16 H 4.779338 2.486285 1.796556 3.741642 4.931139 17 S 5.687537 4.401281 2.479465 2.479209 2.968716 18 O 7.033732 5.512064 2.737711 2.737981 3.575844 19 O 5.357645 4.447067 3.678118 3.677571 3.603836 16 17 18 19 16 H 0.000000 17 S 2.969332 0.000000 18 O 3.575403 1.425705 0.000000 19 O 3.605303 1.423935 2.567626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053701 0.7011645 0.6546643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7152827354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400176458254E-02 A.U. after 22 cycles NFock= 21 Conv=0.29D-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=1.45D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.81D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10205 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948779 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412665 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844517 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849775 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824313 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824303 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834108 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659611 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672857 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643915 Mulliken charges: 1 1 C 0.051221 2 C 0.051208 3 C -0.172158 4 C -0.125517 5 C -0.125504 6 C -0.172172 7 C -0.412613 8 C -0.412665 9 H 0.155483 10 H 0.150225 11 H 0.150226 12 H 0.155487 13 H 0.175687 14 H 0.175697 15 H 0.165892 16 H 0.165885 17 S 1.340389 18 O -0.672857 19 O -0.643915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051208 3 C -0.016675 4 C 0.024708 5 C 0.024722 6 C -0.016684 7 C -0.071041 8 C -0.071076 17 S 1.340389 18 O -0.672857 19 O -0.643915 APT charges: 1 1 C 0.051221 2 C 0.051208 3 C -0.172158 4 C -0.125517 5 C -0.125504 6 C -0.172172 7 C -0.412613 8 C -0.412665 9 H 0.155483 10 H 0.150225 11 H 0.150226 12 H 0.155487 13 H 0.175687 14 H 0.175697 15 H 0.165892 16 H 0.165885 17 S 1.340389 18 O -0.672857 19 O -0.643915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051221 2 C 0.051208 3 C -0.016675 4 C 0.024708 5 C 0.024722 6 C -0.016684 7 C -0.071041 8 C -0.071076 17 S 1.340389 18 O -0.672857 19 O -0.643915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2209 Y= -0.0001 Z= -1.9535 Tot= 3.7670 N-N= 3.377152827354D+02 E-N=-6.035294943916D+02 KE=-3.434134904145D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.080 0.020 83.337 27.283 0.010 56.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035712 -0.000025299 -0.000029940 2 6 0.000039172 -0.000025669 0.000012786 3 6 0.000004081 0.000000433 0.000003469 4 6 0.000000987 0.000000128 -0.000000403 5 6 -0.000000332 0.000001422 0.000004393 6 6 -0.000005389 -0.000000361 -0.000000672 7 6 0.000031695 0.000030395 0.000025348 8 6 -0.000029403 0.000016482 -0.000019026 9 1 -0.000001264 0.000000073 0.000002502 10 1 -0.000000210 0.000000296 0.000000905 11 1 0.000001815 -0.000000409 -0.000002412 12 1 0.000000540 -0.000000496 -0.000000979 13 1 0.000000237 -0.000000136 -0.000002963 14 1 -0.000005491 0.000003394 -0.000002894 15 1 -0.000002780 0.000003555 -0.000004774 16 1 0.000007366 0.000005313 0.000003285 17 16 0.000007197 -0.000013561 0.000006803 18 8 -0.000001471 0.000006985 0.000000813 19 8 -0.000011038 -0.000002546 0.000003758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039172 RMS 0.000013252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 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 0.701643 -0.727343 -0.663284 2 6 0 0.701645 0.726910 -0.663671 3 6 0 1.843995 1.412824 -0.080828 4 6 0 2.896773 0.722847 0.425669 5 6 0 2.896641 -0.722765 0.426298 6 6 0 1.843813 -1.412984 -0.079757 7 6 0 -0.453973 -1.404835 -0.998234 8 6 0 -0.454056 1.404215 -0.998494 9 1 0 1.826655 2.502441 -0.081333 10 1 0 3.762768 1.232375 0.846921 11 1 0 3.762454 -1.232087 0.848174 12 1 0 1.826249 -2.502595 -0.079312 13 1 0 -1.125783 -1.095563 -1.794336 14 1 0 -1.125804 1.094857 -1.794634 15 1 0 -0.572314 2.454957 -0.758793 16 1 0 -0.572391 -2.455515 -0.758368 17 16 0 -1.758964 0.000204 0.341429 18 8 0 -3.080339 -0.000507 -0.198467 19 8 0 -1.378752 0.001018 1.715890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454254 0.000000 3 C 2.494903 1.454354 0.000000 4 C 2.847361 2.450564 1.356816 0.000000 5 C 2.450556 2.847384 2.434334 1.445612 0.000000 6 C 1.454359 2.494925 2.825808 2.434328 1.356812 7 C 1.380809 2.447800 3.749866 4.216874 3.704203 8 C 2.447763 1.380758 2.474514 3.704127 4.216781 9 H 3.469269 2.181118 1.089755 2.137559 3.435770 10 H 3.935950 3.450776 2.138918 1.089504 2.179374 11 H 3.450773 3.935974 3.396923 2.179375 1.089504 12 H 2.181120 3.469282 3.915460 3.435768 2.137563 13 H 2.180447 2.817677 4.248258 4.941254 4.609782 14 H 2.817788 2.180374 3.443535 4.609692 4.941290 15 H 3.429157 2.148991 2.717393 4.054346 4.851392 16 H 2.149135 3.429281 4.611077 4.851703 4.054632 17 S 2.755605 2.755526 3.892956 4.712239 4.712170 18 O 3.879141 3.879298 5.124491 6.052987 6.052791 19 O 3.243304 3.243036 3.950632 4.523917 4.523925 6 7 8 9 10 6 C 0.000000 7 C 2.474568 0.000000 8 C 3.749785 2.809050 0.000000 9 H 3.915463 4.616143 2.692383 0.000000 10 H 3.396917 5.304750 4.606158 2.494646 0.000000 11 H 2.138915 4.606226 5.304641 4.307899 2.464462 12 H 1.089753 2.692380 4.616043 5.005037 4.307902 13 H 3.443696 1.086627 2.708038 4.959526 6.024406 14 H 4.248376 2.708149 1.086640 3.692385 5.558314 15 H 4.610827 3.869021 1.084204 2.493243 4.781837 16 H 2.717614 1.084199 3.869002 5.549335 5.913636 17 S 3.892878 2.339195 2.338680 4.392787 5.680079 18 O 5.124106 3.083758 3.083935 5.509724 7.031426 19 O 3.950782 3.193448 3.192477 4.445421 5.357852 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 H 5.558449 3.692634 0.000000 14 H 6.024463 4.959699 2.190420 0.000000 15 H 5.913277 5.549065 3.739634 1.796994 0.000000 16 H 4.782116 2.493353 1.796926 3.739686 4.910471 17 S 5.679910 4.392583 2.482563 2.482322 2.940142 18 O 7.031078 5.509016 2.750679 2.750960 3.554357 19 O 5.357749 4.445544 3.686214 3.685682 3.577180 16 17 18 19 16 H 0.000000 17 S 2.940759 0.000000 18 O 3.553921 1.427418 0.000000 19 O 3.578648 1.426081 2.561282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208244 0.7030180 0.6561176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0061570215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 5.391899 -0.304081 -1.256839 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369888412445E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-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=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.64D-08 Max=7.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.61D-08 Max=2.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.01D-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 0.001012885 0.000947803 0.000608840 2 6 0.001087488 -0.000998089 0.000651381 3 6 -0.000519533 -0.000139169 -0.000489797 4 6 0.000232024 -0.000527210 -0.000003024 5 6 0.000231028 0.000529033 0.000001397 6 6 -0.000528394 0.000139133 -0.000494122 7 6 -0.003523766 0.002035495 0.002799899 8 6 -0.003585973 -0.001988534 0.002756677 9 1 -0.000019547 -0.000016576 -0.000012988 10 1 -0.000015219 0.000004957 -0.000003558 11 1 -0.000013139 -0.000005027 -0.000006902 12 1 -0.000017660 0.000016165 -0.000016579 13 1 0.000363756 -0.000212340 -0.000131030 14 1 0.000358331 0.000215820 -0.000130948 15 1 -0.000224192 -0.000199199 0.000289813 16 1 -0.000214110 0.000208174 0.000297778 17 16 0.005037458 -0.000015155 -0.005390573 18 8 0.000666465 0.000008540 0.000507933 19 8 -0.000327901 -0.000003822 -0.001234198 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390573 RMS 0.001407720 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 = 0.000004819 at pt 43 Maximum DWI gradient std dev = 0.054949308 at pt 41 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 0.704616 -0.724023 -0.661078 2 6 0 0.704634 0.723587 -0.661435 3 6 0 1.842527 1.412067 -0.082518 4 6 0 2.897390 0.721227 0.425511 5 6 0 2.897253 -0.721149 0.426126 6 6 0 1.842343 -1.412226 -0.081476 7 6 0 -0.467084 -1.395965 -0.985983 8 6 0 -0.467183 1.395389 -0.986341 9 1 0 1.825641 2.501517 -0.082203 10 1 0 3.762100 1.232819 0.846786 11 1 0 3.761812 -1.232543 0.847953 12 1 0 1.825279 -2.501673 -0.080289 13 1 0 -1.114960 -1.101038 -1.807387 14 1 0 -1.115015 1.100313 -1.807736 15 1 0 -0.584198 2.445421 -0.742263 16 1 0 -0.584196 -2.445906 -0.741606 17 16 0 -1.751013 0.000181 0.332911 18 8 0 -3.078331 -0.000477 -0.196860 19 8 0 -1.379822 0.001002 1.712161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447610 0.000000 3 C 2.488464 1.450500 0.000000 4 C 2.842126 2.447374 1.359445 0.000000 5 C 2.447381 2.842117 2.433469 1.442375 0.000000 6 C 1.450512 2.488460 2.824293 2.433471 1.359443 7 C 1.389227 2.443513 3.746411 4.218353 3.710552 8 C 2.443525 1.389257 2.480310 3.710549 4.218320 9 H 3.463510 2.180184 1.089582 2.139125 3.433996 10 H 3.930787 3.447049 2.140209 1.089459 2.177821 11 H 3.447058 3.930780 3.397556 2.177819 1.089460 12 H 2.180193 3.463507 3.913779 3.433998 2.139124 13 H 2.183352 2.820175 4.247070 4.940186 4.607684 14 H 2.820298 2.183357 3.438113 4.607656 4.940258 15 H 3.422427 2.152285 2.718838 4.056846 4.849000 16 H 2.152303 3.422455 4.605143 4.849158 4.056954 17 S 2.746379 2.746314 3.883237 4.704905 4.704825 18 O 3.879395 3.879552 5.120860 6.051235 6.051040 19 O 3.240804 3.240532 3.949115 4.524239 4.524241 6 7 8 9 10 6 C 0.000000 7 C 2.480293 0.000000 8 C 3.746384 2.791354 0.000000 9 H 3.913780 4.611266 2.701486 0.000000 10 H 3.397558 5.306180 4.612333 2.494492 0.000000 11 H 2.140207 4.612330 5.306134 4.307802 2.465362 12 H 1.089581 2.701445 4.611226 5.003191 4.307804 13 H 3.438204 1.086936 2.706637 4.960020 6.023059 14 H 4.247209 2.706749 1.086943 3.686230 5.554304 15 H 4.605017 3.850890 1.084358 2.499230 4.783909 16 H 2.718889 1.084349 3.850862 5.542484 5.911539 17 S 3.883145 2.310233 2.309817 4.384227 5.672554 18 O 5.120486 3.064100 3.064282 5.506547 7.028635 19 O 3.949265 3.172474 3.171615 4.443794 5.357761 11 12 13 14 15 11 H 0.000000 12 H 2.494490 0.000000 13 H 5.554370 3.686415 0.000000 14 H 6.023150 4.960212 2.201351 0.000000 15 H 5.911345 5.542340 3.740798 1.796194 0.000000 16 H 4.784008 2.499204 1.796182 3.740865 4.891327 17 S 5.672399 4.384048 2.489603 2.489408 2.914902 18 O 7.028312 5.505903 2.767644 2.767900 3.535616 19 O 5.357694 4.443978 3.697548 3.697064 3.554209 16 17 18 19 16 H 0.000000 17 S 2.915372 0.000000 18 O 3.535192 1.429137 0.000000 19 O 3.555469 1.428326 2.555249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360822 0.7047214 0.6575294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2801502690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000056 0.000000 0.000047 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263318121608E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.45D-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 0.002111767 0.001979468 0.001444936 2 6 0.002113911 -0.001977658 0.001446223 3 6 -0.001059327 -0.000386029 -0.001118472 4 6 0.000484231 -0.001131329 -0.000033888 5 6 0.000485891 0.001130896 -0.000037882 6 6 -0.001057462 0.000386465 -0.001124675 7 6 -0.008007698 0.004973580 0.006715138 8 6 -0.008008248 -0.004966816 0.006701293 9 1 -0.000046314 -0.000042750 -0.000038349 10 1 -0.000036257 0.000017583 -0.000003522 11 1 -0.000035914 -0.000017665 -0.000004329 12 1 -0.000045904 0.000042805 -0.000039702 13 1 0.000714597 -0.000393532 -0.000447485 14 1 0.000714465 0.000392664 -0.000449233 15 1 -0.000537180 -0.000453651 0.000725702 16 1 -0.000537043 0.000454757 0.000727789 17 16 0.011932005 -0.000011742 -0.012777958 18 8 0.001575220 0.000008920 0.001178296 19 8 -0.000760739 -0.000005966 -0.002863884 ------------------------------------------------------------------- Cartesian Forces: Max 0.012777958 RMS 0.003294804 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 = 0.000005572 at pt 69 Maximum DWI gradient std dev = 0.025407669 at pt 21 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 0.708023 -0.720660 -0.658590 2 6 0 0.708041 0.720229 -0.658947 3 6 0 1.840880 1.411334 -0.084417 4 6 0 2.898150 0.719347 0.425409 5 6 0 2.898015 -0.719270 0.426018 6 6 0 1.840699 -1.411494 -0.083384 7 6 0 -0.480627 -1.387195 -0.974011 8 6 0 -0.480724 1.386628 -0.974388 9 1 0 1.824689 2.500608 -0.082970 10 1 0 3.761340 1.233284 0.846802 11 1 0 3.761057 -1.233009 0.847955 12 1 0 1.824335 -2.500763 -0.081079 13 1 0 -1.102881 -1.107826 -1.820649 14 1 0 -1.102926 1.107090 -1.821021 15 1 0 -0.595089 2.436394 -0.727192 16 1 0 -0.595088 -2.436866 -0.726500 17 16 0 -1.743246 0.000175 0.324589 18 8 0 -3.076286 -0.000468 -0.195352 19 8 0 -1.380791 0.000995 1.708489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440889 0.000000 3 C 2.481620 1.446042 0.000000 4 C 2.836428 2.443851 1.362566 0.000000 5 C 2.443857 2.836422 2.432602 1.438617 0.000000 6 C 1.446052 2.481619 2.822829 2.432603 1.362564 7 C 1.398803 2.439966 3.743333 4.220430 3.717718 8 C 2.439982 1.398839 2.486464 3.717725 4.220405 9 H 3.457578 2.179082 1.089395 2.140947 3.432012 10 H 3.925155 3.442839 2.141736 1.089403 2.175972 11 H 3.442847 3.925150 3.398375 2.175971 1.089404 12 H 2.179091 3.457577 3.912134 3.432014 2.140946 13 H 2.186242 2.823256 4.245750 4.938783 4.604959 14 H 2.823376 2.186248 3.431378 4.604932 4.938856 15 H 3.416108 2.155928 2.719899 4.059489 4.846636 16 H 2.155939 3.416132 4.599441 4.846781 4.059581 17 S 2.737694 2.737632 3.873580 4.697864 4.697786 18 O 3.879982 3.880135 5.117032 6.049575 6.049384 19 O 3.238363 3.238096 3.947497 4.524561 4.524565 6 7 8 9 10 6 C 0.000000 7 C 2.486436 0.000000 8 C 3.743311 2.773823 0.000000 9 H 3.912135 4.606891 2.711182 0.000000 10 H 3.398376 5.308159 4.619021 2.494234 0.000000 11 H 2.141734 4.619006 5.308120 4.307672 2.466293 12 H 1.089394 2.711128 4.606854 5.001371 4.307674 13 H 3.431467 1.087218 2.706572 4.960946 6.021356 14 H 4.245890 2.706684 1.087228 3.678810 5.549260 15 H 4.599325 3.833256 1.084525 2.504889 4.785750 16 H 2.719935 1.084515 3.833227 5.536072 5.909631 17 S 3.873489 2.281527 2.281130 4.375891 5.665133 18 O 5.116666 3.044137 3.044318 5.503413 7.025763 19 O 3.947649 3.151693 3.150861 4.442126 5.357476 11 12 13 14 15 11 H 0.000000 12 H 2.494233 0.000000 13 H 5.549325 3.678990 0.000000 14 H 6.021448 4.961135 2.214916 0.000000 15 H 5.909451 5.535936 3.743660 1.794829 0.000000 16 H 4.785831 2.504847 1.794816 3.743728 4.873260 17 S 5.664981 4.375716 2.497955 2.497781 2.891309 18 O 7.025447 5.502783 2.786066 2.786330 3.518165 19 O 5.357415 4.442317 3.709654 3.709190 3.532850 16 17 18 19 16 H 0.000000 17 S 2.891751 0.000000 18 O 3.517740 1.430850 0.000000 19 O 3.534072 1.430578 2.549375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511991 0.7063543 0.6588948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5444356237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.605074682142E-03 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.85D-09 Max=3.23D-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 0.003439080 0.003033068 0.002537610 2 6 0.003438289 -0.003028591 0.002536825 3 6 -0.001731299 -0.000672100 -0.001963289 4 6 0.000842394 -0.001956780 -0.000060723 5 6 0.000844681 0.001956580 -0.000065561 6 6 -0.001728226 0.000672086 -0.001969572 7 6 -0.013405731 0.008538556 0.011356892 8 6 -0.013404483 -0.008532638 0.011345426 9 1 -0.000078098 -0.000073240 -0.000056697 10 1 -0.000066852 0.000036151 0.000007487 11 1 -0.000066467 -0.000036163 0.000006716 12 1 -0.000077599 0.000073303 -0.000058093 13 1 0.001154358 -0.000665245 -0.000858803 14 1 0.001155043 0.000664829 -0.000860109 15 1 -0.000860082 -0.000735834 0.001165347 16 1 -0.000860375 0.000736689 0.001167162 17 16 0.019869890 -0.000013061 -0.021309265 18 8 0.002727119 0.000010378 0.001878587 19 8 -0.001191642 -0.000007989 -0.004799940 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309265 RMS 0.005518847 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 = 0.000003315 at pt 70 Maximum DWI gradient std dev = 0.010977782 at pt 15 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # 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 0.711560 -0.717551 -0.655899 2 6 0 0.711577 0.717125 -0.656256 3 6 0 1.839133 1.410637 -0.086470 4 6 0 2.899015 0.717307 0.425332 5 6 0 2.898883 -0.717229 0.425936 6 6 0 1.838955 -1.410797 -0.085442 7 6 0 -0.494387 -1.378387 -0.962147 8 6 0 -0.494483 1.377827 -0.962532 9 1 0 1.823782 2.499733 -0.083608 10 1 0 3.760499 1.233781 0.846962 11 1 0 3.760220 -1.233506 0.848107 12 1 0 1.823434 -2.499888 -0.081732 13 1 0 -1.090073 -1.115552 -1.833366 14 1 0 -1.090111 1.114813 -1.833752 15 1 0 -0.605419 2.427652 -0.713094 16 1 0 -0.605422 -2.428114 -0.712384 17 16 0 -1.735590 0.000171 0.316368 18 8 0 -3.074145 -0.000460 -0.193943 19 8 0 -1.381670 0.000990 1.704769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434677 0.000000 3 C 2.474845 1.441180 0.000000 4 C 2.830695 2.440230 1.366016 0.000000 5 C 2.440235 2.830692 2.431758 1.434536 0.000000 6 C 1.441190 2.474846 2.821434 2.431757 1.366013 7 C 1.408830 2.437025 3.740426 4.222820 3.725343 8 C 2.437042 1.408869 2.492855 3.725357 4.222799 9 H 3.451880 2.177755 1.089208 2.142940 3.429916 10 H 3.919478 3.438389 2.143412 1.089344 2.173956 11 H 3.438396 3.919477 3.399339 2.173955 1.089345 12 H 2.177763 3.451880 3.910559 3.429917 2.142939 13 H 2.188771 2.826700 4.244235 4.936994 4.601617 14 H 2.826821 2.188774 3.423592 4.601587 4.937068 15 H 3.410280 2.159539 2.720811 4.062309 4.844357 16 H 2.159551 3.410303 4.593869 4.844497 4.062395 17 S 2.729281 2.729221 3.863980 4.691026 4.690950 18 O 3.880617 3.880767 5.113027 6.047920 6.047732 19 O 3.235841 3.235579 3.945785 4.524858 4.524863 6 7 8 9 10 6 C 0.000000 7 C 2.492819 0.000000 8 C 3.740406 2.756214 0.000000 9 H 3.910560 4.602777 2.721311 0.000000 10 H 3.399338 5.310400 4.626001 2.493886 0.000000 11 H 2.143410 4.625980 5.310365 4.307547 2.467288 12 H 1.089208 2.721247 4.602740 4.999621 4.307548 13 H 3.423684 1.087634 2.707400 4.962105 6.019266 14 H 4.244375 2.707514 1.087645 3.670393 5.543356 15 H 4.593756 3.815795 1.084739 2.510471 4.787519 16 H 2.720840 1.084729 3.815765 5.529925 5.907817 17 S 3.863891 2.252911 2.252525 4.367714 5.657766 18 O 5.112668 3.023900 3.024080 5.500257 7.022762 19 O 3.945938 3.130877 3.130060 4.440376 5.357006 11 12 13 14 15 11 H 0.000000 12 H 2.493885 0.000000 13 H 5.543425 3.670576 0.000000 14 H 6.019359 4.962296 2.230365 0.000000 15 H 5.907642 5.529791 3.747558 1.792860 0.000000 16 H 4.787594 2.510422 1.792849 3.747628 4.855766 17 S 5.657618 4.367543 2.506569 2.506409 2.868753 18 O 7.022451 5.499637 2.804938 2.805209 3.501407 19 O 5.356948 4.440570 3.721571 3.721121 3.512452 16 17 18 19 16 H 0.000000 17 S 2.869178 0.000000 18 O 3.500982 1.432531 0.000000 19 O 3.513650 1.432800 2.543537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663170 0.7079588 0.6602306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8061535466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247139447055E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-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 0.004659275 0.003727153 0.003772074 2 6 0.004658088 -0.003722205 0.003770877 3 6 -0.002411679 -0.000909200 -0.002885322 4 6 0.001249238 -0.002832829 -0.000101803 5 6 0.001252041 0.002832867 -0.000107263 6 6 -0.002407993 0.000908793 -0.002891689 7 6 -0.018866327 0.012206553 0.016067366 8 6 -0.018865040 -0.012198526 0.016056827 9 1 -0.000104841 -0.000098925 -0.000067779 10 1 -0.000101374 0.000058400 0.000025319 11 1 -0.000100922 -0.000058334 0.000024496 12 1 -0.000104233 0.000098988 -0.000069307 13 1 0.001601692 -0.000977399 -0.001203445 14 1 0.001602460 0.000977122 -0.001204755 15 1 -0.001175845 -0.001012189 0.001578684 16 1 -0.001176305 0.001013223 0.001580361 17 16 0.027755857 -0.000015312 -0.029895274 18 8 0.004050899 0.000011891 0.002482047 19 8 -0.001514990 -0.000010071 -0.006931415 ------------------------------------------------------------------- Cartesian Forces: Max 0.029895274 RMS 0.007758667 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 = 0.000002988 at pt 13 Maximum DWI gradient std dev = 0.007485923 at pt 12 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # 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 0.714941 -0.714916 -0.653045 2 6 0 0.714957 0.714493 -0.653404 3 6 0 1.837375 1.409994 -0.088619 4 6 0 2.899944 0.715209 0.425242 5 6 0 2.899813 -0.715132 0.425843 6 6 0 1.837199 -1.410154 -0.087595 7 6 0 -0.508182 -1.369441 -0.950246 8 6 0 -0.508278 1.368886 -0.950639 9 1 0 1.822936 2.498921 -0.084150 10 1 0 3.759597 1.234323 0.847226 11 1 0 3.759322 -1.234047 0.848365 12 1 0 1.822594 -2.499074 -0.082286 13 1 0 -1.077037 -1.123865 -1.844904 14 1 0 -1.077069 1.123123 -1.845300 15 1 0 -0.615605 2.418975 -0.699423 16 1 0 -0.615613 -2.419428 -0.698701 17 16 0 -1.727975 0.000167 0.308145 18 8 0 -3.071855 -0.000454 -0.192626 19 8 0 -1.382453 0.000984 1.700888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429409 0.000000 3 C 2.468537 1.436149 0.000000 4 C 2.825279 2.436729 1.369610 0.000000 5 C 2.436733 2.825278 2.430968 1.430341 0.000000 6 C 1.436159 2.468540 2.820147 2.430966 1.369607 7 C 1.418719 2.434536 3.737552 4.225289 3.733119 8 C 2.434555 1.418761 2.499370 3.733138 4.225271 9 H 3.446743 2.176201 1.089032 2.145006 3.427811 10 H 3.914112 3.433940 2.145135 1.089289 2.171904 11 H 3.433946 3.914113 3.400407 2.171903 1.089290 12 H 2.176208 3.446745 3.909101 3.427811 2.145005 13 H 2.190651 2.830278 4.242496 4.934788 4.597683 14 H 2.830400 2.190652 3.414998 4.597651 4.934863 15 H 3.404963 2.162816 2.721807 4.065314 4.842212 16 H 2.162827 3.404986 4.588444 4.842349 4.065396 17 S 2.720859 2.720801 3.854446 4.684297 4.684222 18 O 3.881014 3.881161 5.108886 6.046182 6.045998 19 O 3.233045 3.232787 3.943975 4.525077 4.525082 6 7 8 9 10 6 C 0.000000 7 C 2.499327 0.000000 8 C 3.737535 2.738328 0.000000 9 H 3.909102 4.598746 2.731728 0.000000 10 H 3.400406 5.312667 4.633052 2.493456 0.000000 11 H 2.145132 4.633026 5.312634 4.307461 2.468370 12 H 1.089032 2.731655 4.598708 4.997995 4.307462 13 H 3.415094 1.088263 2.708691 4.963333 6.016780 14 H 4.242638 2.708807 1.088275 3.661216 5.536732 15 H 4.588334 3.798230 1.085041 2.516235 4.789354 16 H 2.721832 1.085030 3.798200 5.523980 5.906119 17 S 3.854359 2.224246 2.223869 4.359661 5.650416 18 O 5.108531 3.003420 3.003599 5.497056 7.019594 19 O 3.944128 3.109812 3.109009 4.438532 5.356355 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 5.536805 3.661404 0.000000 14 H 6.016874 4.963525 2.246988 0.000000 15 H 5.905947 5.523846 3.751900 1.790311 0.000000 16 H 4.789425 2.516180 1.790302 3.751974 4.838403 17 S 5.650270 4.359494 2.514516 2.514366 2.846611 18 O 7.019287 5.496445 2.823362 2.823638 3.484773 19 O 5.356300 4.438731 3.732453 3.732012 3.492310 16 17 18 19 16 H 0.000000 17 S 2.847021 0.000000 18 O 3.484347 1.434149 0.000000 19 O 3.493490 1.434963 2.537612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815917 0.7095771 0.6615536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0720926670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652227892112E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005341680 0.003812899 0.004953664 2 6 0.005340110 -0.003807578 0.004952053 3 6 -0.002927143 -0.001034789 -0.003701991 4 6 0.001612562 -0.003531145 -0.000187850 5 6 0.001615787 0.003531378 -0.000193780 6 6 -0.002922993 0.001034029 -0.003708386 7 6 -0.023438901 0.015520368 0.020266671 8 6 -0.023436882 -0.015509593 0.020256204 9 1 -0.000119593 -0.000112747 -0.000073361 10 1 -0.000133009 0.000081245 0.000043828 11 1 -0.000132485 -0.000081113 0.000042959 12 1 -0.000118892 0.000112825 -0.000075005 13 1 0.001951588 -0.001256026 -0.001364738 14 1 0.001952264 0.001255800 -0.001365979 15 1 -0.001471011 -0.001259664 0.001947005 16 1 -0.001471637 0.001260934 0.001948595 17 16 0.034594186 -0.000017903 -0.037537454 18 8 0.005429160 0.000013202 0.002904473 19 8 -0.001664791 -0.000012122 -0.009106908 ------------------------------------------------------------------- Cartesian Forces: Max 0.037537454 RMS 0.009708364 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005916764 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 0.717960 -0.712839 -0.650054 2 6 0 0.717975 0.712420 -0.650413 3 6 0 1.835677 1.409423 -0.090812 4 6 0 2.900899 0.713146 0.425107 5 6 0 2.900770 -0.713068 0.425704 6 6 0 1.835504 -1.409583 -0.089792 7 6 0 -0.521873 -1.360306 -0.938217 8 6 0 -0.521967 1.359758 -0.938615 9 1 0 1.822175 2.498195 -0.084631 10 1 0 3.758657 1.234913 0.847555 11 1 0 3.758386 -1.234636 0.848688 12 1 0 1.821837 -2.498348 -0.082779 13 1 0 -1.064224 -1.132461 -1.854799 14 1 0 -1.064253 1.131718 -1.855203 15 1 0 -0.625946 2.410216 -0.685771 16 1 0 -0.625958 -2.410660 -0.685038 17 16 0 -1.720356 0.000163 0.299845 18 8 0 -3.069380 -0.000449 -0.191393 19 8 0 -1.383131 0.000979 1.696761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425259 0.000000 3 C 2.462933 1.431162 0.000000 4 C 2.820395 2.433496 1.373198 0.000000 5 C 2.433498 2.820397 2.430263 1.426214 0.000000 6 C 1.431171 2.462938 2.819007 2.430261 1.373194 7 C 1.428089 2.432333 3.734640 4.227674 3.740813 8 C 2.432354 1.428133 2.505938 3.740837 4.227659 9 H 3.442344 2.174479 1.088873 2.147063 3.425787 10 H 3.909273 3.429673 2.146821 1.089244 2.169922 11 H 3.429678 3.909275 3.401547 2.169922 1.089245 12 H 2.174485 3.442346 3.907804 3.425786 2.147062 13 H 2.191728 2.833789 4.240548 4.932183 4.593230 14 H 2.833912 2.191726 3.405846 4.593195 4.932259 15 H 3.400123 2.165614 2.723078 4.068505 4.840249 16 H 2.165626 3.400145 4.583207 4.840383 4.068585 17 S 2.712207 2.712150 3.844997 4.677610 4.677536 18 O 3.880956 3.881100 5.104649 6.044297 6.044115 19 O 3.229808 3.229554 3.942063 4.525174 4.525181 6 7 8 9 10 6 C 0.000000 7 C 2.505889 0.000000 8 C 3.734624 2.720063 0.000000 9 H 3.907804 4.594692 2.742322 0.000000 10 H 3.401544 5.314799 4.640015 2.492953 0.000000 11 H 2.146818 4.639983 5.314768 4.307438 2.469550 12 H 1.088873 2.742243 4.594655 4.996543 4.307439 13 H 3.405946 1.089119 2.710090 4.964519 6.013930 14 H 4.240693 2.710207 1.089132 3.651527 5.529558 15 H 4.583099 3.780396 1.085451 2.522381 4.791364 16 H 2.723099 1.085439 3.780366 5.518216 5.904566 17 S 3.844911 2.195457 2.195090 4.351725 5.643065 18 O 5.104299 2.982742 2.982921 5.493808 7.016240 19 O 3.942216 3.088360 3.087570 4.436602 5.355533 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529634 3.651719 0.000000 14 H 6.014026 4.964714 2.264179 0.000000 15 H 5.904395 5.518083 3.756231 1.787244 0.000000 16 H 4.791433 2.522322 1.787236 3.756306 4.820876 17 S 5.642923 4.351562 2.521078 2.520936 2.824452 18 O 7.015938 5.493205 2.840602 2.840881 3.467864 19 O 5.355481 4.436803 3.741652 3.741216 3.471917 16 17 18 19 16 H 0.000000 17 S 2.824848 0.000000 18 O 3.467436 1.435681 0.000000 19 O 3.473079 1.437044 2.531513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971418 0.7112397 0.6628752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3471572939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113614890871E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339767 0.003366240 0.005966794 2 6 0.005337867 -0.003360592 0.005964691 3 6 -0.003196195 -0.001030695 -0.004304833 4 6 0.001873943 -0.003933032 -0.000333627 5 6 0.001877527 0.003933408 -0.000339814 6 6 -0.003191672 0.001029674 -0.004311171 7 6 -0.026668638 0.018208419 0.023658083 8 6 -0.026665195 -0.018194615 0.023646965 9 1 -0.000120471 -0.000113007 -0.000076726 10 1 -0.000157000 0.000101840 0.000057846 11 1 -0.000156419 -0.000101648 0.000056941 12 1 -0.000119698 0.000113092 -0.000078444 13 1 0.002147217 -0.001457342 -0.001319074 14 1 0.002147712 0.001457144 -0.001320210 15 1 -0.001733435 -0.001465211 0.002262484 16 1 -0.001734236 0.001466734 0.002264050 17 16 0.039894795 -0.000020571 -0.043720636 18 8 0.006752711 0.000014222 0.003121753 19 8 -0.001628580 -0.000014062 -0.011195072 ------------------------------------------------------------------- Cartesian Forces: Max 0.043720636 RMS 0.011220633 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004697273 at pt 24 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 0.720502 -0.711306 -0.646933 2 6 0 0.720515 0.710889 -0.647293 3 6 0 1.834085 1.408943 -0.093012 4 6 0 2.901854 0.711178 0.424901 5 6 0 2.901726 -0.711100 0.425495 6 6 0 1.833914 -1.409104 -0.091995 7 6 0 -0.535364 -1.350986 -0.926015 8 6 0 -0.535456 1.350445 -0.926419 9 1 0 1.821519 2.497575 -0.085084 10 1 0 3.757703 1.235547 0.847910 11 1 0 3.757436 -1.235269 0.849038 12 1 0 1.821186 -2.497728 -0.083241 13 1 0 -1.052007 -1.141115 -1.862772 14 1 0 -1.052033 1.140371 -1.863183 15 1 0 -0.636606 2.401307 -0.671882 16 1 0 -0.636623 -2.401742 -0.671140 17 16 0 -1.712715 0.000159 0.291429 18 8 0 -3.066702 -0.000443 -0.190246 19 8 0 -1.383694 0.000973 1.692331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422195 0.000000 3 C 2.458119 1.426374 0.000000 4 C 2.816130 2.430604 1.376677 0.000000 5 C 2.430605 2.816134 2.429669 1.422279 0.000000 6 C 1.426381 2.458126 2.818047 2.429665 1.376673 7 C 1.436759 2.430277 3.731674 4.229889 3.748283 8 C 2.430301 1.436804 2.512511 3.748309 4.229878 9 H 3.438726 2.172680 1.088734 2.149051 3.423907 10 H 3.905046 3.425698 2.148420 1.089210 2.168080 11 H 3.425702 3.905051 3.402733 2.168080 1.089211 12 H 2.172684 3.438729 3.906704 3.423906 2.149050 13 H 2.191982 2.837101 4.238439 4.929244 4.588364 14 H 2.837226 2.191978 3.396367 4.588328 4.929321 15 H 3.395692 2.167924 2.724737 4.071875 4.838503 16 H 2.167936 3.395713 4.578204 4.838636 4.071952 17 S 2.703193 2.703137 3.835656 4.670932 4.670860 18 O 3.880309 3.880451 5.100346 6.042223 6.042045 19 O 3.226010 3.225759 3.940042 4.525118 4.525125 6 7 8 9 10 6 C 0.000000 7 C 2.512458 0.000000 8 C 3.731660 2.701432 0.000000 9 H 3.906705 4.590587 2.753014 0.000000 10 H 3.402729 5.316709 4.646790 2.492388 0.000000 11 H 2.148418 4.646755 5.316680 4.307492 2.470817 12 H 1.088734 2.752928 4.590550 4.995304 4.307492 13 H 3.396470 1.090174 2.711357 4.965621 6.010793 14 H 4.238586 2.711474 1.090188 3.641558 5.522014 15 H 4.578097 3.762252 1.085970 2.529028 4.793612 16 H 2.724756 1.085957 3.762222 5.512644 5.903177 17 S 3.835572 2.166545 2.166187 4.343923 5.635719 18 O 5.100001 2.961924 2.962103 5.490525 7.012699 19 O 3.940195 3.066463 3.065686 4.434593 5.354548 11 12 13 14 15 11 H 0.000000 12 H 2.492390 0.000000 13 H 5.522093 3.641753 0.000000 14 H 6.010890 4.965817 2.281486 0.000000 15 H 5.903007 5.512512 3.760257 1.783742 0.000000 16 H 4.793679 2.528965 1.783735 3.760332 4.803049 17 S 5.635580 4.343763 2.525791 2.525655 2.802052 18 O 7.012400 5.489930 2.856129 2.856408 3.450470 19 O 5.354499 4.434797 3.748752 3.748320 3.450978 16 17 18 19 16 H 0.000000 17 S 2.802435 0.000000 18 O 3.450040 1.437112 0.000000 19 O 3.452123 1.439021 2.525196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130357 0.7129642 0.6642012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6341488432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167704339028E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004761982 0.002627593 0.006789974 2 6 0.004759914 -0.002621667 0.006787371 3 6 -0.003236726 -0.000913772 -0.004673964 4 6 0.002020586 -0.004040617 -0.000536228 5 6 0.002024462 0.004041087 -0.000542479 6 6 -0.003231894 0.000912580 -0.004680160 7 6 -0.028559131 0.020167572 0.026187390 8 6 -0.028553812 -0.020150661 0.026175020 9 1 -0.000109551 -0.000101899 -0.000080846 10 1 -0.000171838 0.000118165 0.000064411 11 1 -0.000171214 -0.000117921 0.000063482 12 1 -0.000108725 0.000101982 -0.000082593 13 1 0.002184229 -0.001573515 -0.001109236 14 1 0.002184514 0.001573343 -0.001110291 15 1 -0.001953263 -0.001622025 0.002523853 16 1 -0.001954241 0.001623810 0.002525446 17 16 0.043594608 -0.000023155 -0.048338935 18 8 0.007944407 0.000014944 0.003142968 19 8 -0.001424305 -0.000015846 -0.013105183 ------------------------------------------------------------------- Cartesian Forces: Max 0.048338935 RMS 0.012283456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003790861 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # 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 0.722514 -0.710248 -0.643677 2 6 0 0.722526 0.709834 -0.644038 3 6 0 1.832618 1.408566 -0.095191 4 6 0 2.902790 0.709345 0.424604 5 6 0 2.902664 -0.709267 0.425195 6 6 0 1.832449 -1.408727 -0.094177 7 6 0 -0.548591 -1.341524 -0.913623 8 6 0 -0.548680 1.340991 -0.914033 9 1 0 1.820984 2.497076 -0.085538 10 1 0 3.756753 1.236216 0.848256 11 1 0 3.756490 -1.235936 0.849378 12 1 0 1.820655 -2.497228 -0.083705 13 1 0 -1.040675 -1.149679 -1.868702 14 1 0 -1.040700 1.148934 -1.869118 15 1 0 -0.647653 2.392238 -0.657602 16 1 0 -0.647676 -2.392663 -0.656851 17 16 0 -1.705053 0.000155 0.282884 18 8 0 -3.063814 -0.000438 -0.189194 19 8 0 -1.384126 0.000968 1.687567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420082 0.000000 3 C 2.454086 1.421887 0.000000 4 C 2.812485 2.428074 1.379987 0.000000 5 C 2.428074 2.812492 2.429201 1.418613 0.000000 6 C 1.421893 2.454094 2.817294 2.429197 1.379983 7 C 1.444676 2.428267 3.728670 4.231896 3.755442 8 C 2.428293 1.444722 2.519057 3.755472 4.231887 9 H 3.435852 2.170890 1.088615 2.150937 3.422209 10 H 3.901435 3.422069 2.149906 1.089186 2.166415 11 H 3.422071 3.901442 3.403951 2.166416 1.089187 12 H 2.170894 3.435856 3.905829 3.422208 2.150936 13 H 2.191489 2.840153 4.236245 4.926068 4.583215 14 H 2.840279 2.191483 3.386766 4.583177 4.926146 15 H 3.391603 2.169806 2.726840 4.075407 4.836997 16 H 2.169818 3.391622 4.573473 4.837128 4.075483 17 S 2.693746 2.693691 3.826445 4.664253 4.664182 18 O 3.879003 3.879142 5.095996 6.039942 6.039767 19 O 3.221561 3.221313 3.937893 4.524878 4.524886 6 7 8 9 10 6 C 0.000000 7 C 2.519000 0.000000 8 C 3.728658 2.682515 0.000000 9 H 3.905829 4.586442 2.763736 0.000000 10 H 3.403947 5.318360 4.653321 2.491775 0.000000 11 H 2.149904 4.653283 5.318332 4.307625 2.472152 12 H 1.088615 2.763646 4.586406 4.994304 4.307625 13 H 3.386870 1.091388 2.712359 4.966647 6.007468 14 H 4.236394 2.712475 1.091402 3.631512 5.514282 15 H 4.573368 3.743840 1.086588 2.536220 4.796122 16 H 2.726857 1.086574 3.743810 5.507288 5.901957 17 S 3.826362 2.137553 2.137207 4.336276 5.628395 18 O 5.095655 2.941029 2.941211 5.487219 7.008977 19 O 3.938046 3.044107 3.043346 4.432515 5.353403 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514362 3.631709 0.000000 14 H 6.007567 4.966845 2.298613 0.000000 15 H 5.901788 5.507157 3.763829 1.779906 0.000000 16 H 4.796187 2.536156 1.779899 3.763903 4.784901 17 S 5.628258 4.336119 2.528406 2.528274 2.779330 18 O 7.008683 5.486632 2.869598 2.869876 3.432513 19 O 5.353356 4.432720 3.753531 3.753102 3.429342 16 17 18 19 16 H 0.000000 17 S 2.779699 0.000000 18 O 3.432079 1.438433 0.000000 19 O 3.430470 1.440878 2.518647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293049 0.7147599 0.6655336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9344016254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225464991171E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003808717 0.001822370 0.007448539 2 6 0.003806669 -0.001816196 0.007445459 3 6 -0.003111496 -0.000716502 -0.004837431 4 6 0.002064071 -0.003914890 -0.000784645 5 6 0.002068182 0.003915407 -0.000790816 6 6 -0.003106420 0.000715224 -0.004843434 7 6 -0.029314165 0.021386333 0.027911907 8 6 -0.029306728 -0.021366369 0.027897819 9 1 -0.000090586 -0.000082990 -0.000087750 10 1 -0.000177669 0.000129216 0.000062422 11 1 -0.000177011 -0.000128931 0.000061479 12 1 -0.000089724 0.000083064 -0.000089489 13 1 0.002087670 -0.001617171 -0.000797904 14 1 0.002087768 0.001617041 -0.000798938 15 1 -0.002123287 -0.001727794 0.002732532 16 1 -0.002124441 0.001729829 0.002734197 17 16 0.045821192 -0.000025594 -0.051471455 18 8 0.008955572 0.000015401 0.002985710 19 8 -0.001078314 -0.000017446 -0.014778201 ------------------------------------------------------------------- Cartesian Forces: Max 0.051471455 RMS 0.012941521 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 = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003169958 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # 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 0.723983 -0.709579 -0.640268 2 6 0 0.723995 0.709167 -0.640631 3 6 0 1.831280 1.408300 -0.097333 4 6 0 2.903695 0.707668 0.424200 5 6 0 2.903571 -0.707590 0.424788 6 6 0 1.831114 -1.408462 -0.096321 7 6 0 -0.561513 -1.331982 -0.901038 8 6 0 -0.561598 1.331459 -0.901454 9 1 0 1.820574 2.496702 -0.086025 10 1 0 3.755825 1.236906 0.848557 11 1 0 3.755565 -1.236625 0.849674 12 1 0 1.820250 -2.496854 -0.084201 13 1 0 -1.030440 -1.158071 -1.872582 14 1 0 -1.030465 1.157326 -1.873004 15 1 0 -0.659093 2.383034 -0.642825 16 1 0 -0.659122 -2.383447 -0.642066 17 16 0 -1.697381 0.000150 0.274211 18 8 0 -3.060719 -0.000433 -0.188256 19 8 0 -1.384411 0.000962 1.682447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418746 0.000000 3 C 2.450774 1.417759 0.000000 4 C 2.809417 2.425893 1.383096 0.000000 5 C 2.425892 2.809426 2.428869 1.415258 0.000000 6 C 1.417764 2.450783 2.816762 2.428863 1.383091 7 C 1.451856 2.426238 3.725660 4.233685 3.762245 8 C 2.426267 1.451904 2.525546 3.762277 4.233679 9 H 3.433647 2.169183 1.088514 2.152701 3.420716 10 H 3.898393 3.418798 2.151268 1.089173 2.164943 11 H 3.418800 3.898401 3.405190 2.164945 1.089174 12 H 2.169185 3.433652 3.905191 3.420714 2.152701 13 H 2.190376 2.842944 4.234055 4.922765 4.577914 14 H 2.843072 2.190370 3.377215 4.577876 4.922845 15 H 3.387796 2.171351 2.729401 4.079075 4.835735 16 H 2.171363 3.387813 4.569046 4.835864 4.079150 17 S 2.683839 2.683785 3.817379 4.657572 4.657503 18 O 3.877006 3.877143 5.091606 6.037445 6.037272 19 O 3.216395 3.216150 3.935592 4.524430 4.524438 6 7 8 9 10 6 C 0.000000 7 C 2.525486 0.000000 8 C 3.725651 2.663441 0.000000 9 H 3.905192 4.582293 2.774430 0.000000 10 H 3.405184 5.319744 4.659573 2.491129 0.000000 11 H 2.151266 4.659532 5.319718 4.307836 2.473531 12 H 1.088514 2.774337 4.582257 4.993556 4.307836 13 H 3.377320 1.092720 2.713055 4.967639 6.004070 14 H 4.234206 2.713169 1.092734 3.621553 5.506523 15 H 4.568942 3.725257 1.087292 2.543953 4.798889 16 H 2.729416 1.087278 3.725227 5.502175 5.900904 17 S 3.817297 2.108550 2.108216 4.328805 5.621112 18 O 5.091270 2.920122 2.920307 5.483900 7.005089 19 O 3.935745 3.021307 3.020561 4.430366 5.352098 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506605 3.621752 0.000000 14 H 6.004170 4.967839 2.315397 0.000000 15 H 5.900736 5.502046 3.766912 1.775842 0.000000 16 H 4.798953 2.543887 1.775836 3.766985 4.766481 17 S 5.620978 4.328651 2.528836 2.528708 2.756290 18 O 7.004798 5.483321 2.880818 2.881095 3.413994 19 O 5.352054 4.430573 3.755914 3.755488 3.406941 16 17 18 19 16 H 0.000000 17 S 2.756643 0.000000 18 O 3.413556 1.439641 0.000000 19 O 3.408050 1.442595 2.511880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459567 0.7166316 0.6668721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2483261405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285168820708E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002666859 0.001093165 0.007977004 2 6 0.002665030 -0.001086750 0.007973477 3 6 -0.002886602 -0.000473334 -0.004836815 4 6 0.002023373 -0.003628120 -0.001066458 5 6 0.002027661 0.003628650 -0.001072479 6 6 -0.002881341 0.000472026 -0.004842597 7 6 -0.029164978 0.021892870 0.028915961 8 6 -0.029155363 -0.021870041 0.028899806 9 1 -0.000067394 -0.000059727 -0.000098581 10 1 -0.000175639 0.000134648 0.000051670 11 1 -0.000174951 -0.000134337 0.000050721 12 1 -0.000066510 0.000059787 -0.000100279 13 1 0.001892676 -0.001608096 -0.000441669 14 1 0.001892641 0.001608024 -0.000442766 15 1 -0.002239132 -0.001782860 0.002891053 16 1 -0.002240449 0.001785132 0.002892816 17 16 0.046743641 -0.000027799 -0.053243864 18 8 0.009756799 0.000015615 0.002667181 19 8 -0.000616321 -0.000018852 -0.016174182 ------------------------------------------------------------------- Cartesian Forces: Max 0.053243864 RMS 0.013248152 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 = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669811 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # 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 0.724920 -0.709213 -0.636680 2 6 0 0.724931 0.708805 -0.637045 3 6 0 1.830067 1.408147 -0.099427 4 6 0 2.904560 0.706155 0.423670 5 6 0 2.904438 -0.706077 0.424256 6 6 0 1.829902 -1.408309 -0.098418 7 6 0 -0.574102 -1.322438 -0.888261 8 6 0 -0.574183 1.321926 -0.888686 9 1 0 1.820291 2.496456 -0.086576 10 1 0 3.754932 1.237605 0.848777 11 1 0 3.754676 -1.237322 0.849889 12 1 0 1.819972 -2.496608 -0.084760 13 1 0 -1.021440 -1.166275 -1.874483 14 1 0 -1.021465 1.165529 -1.874910 15 1 0 -0.670899 2.373739 -0.627470 16 1 0 -0.670936 -2.374140 -0.626701 17 16 0 -1.689716 0.000145 0.265420 18 8 0 -3.057422 -0.000428 -0.187454 19 8 0 -1.384525 0.000955 1.676960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418018 0.000000 3 C 2.448102 1.414015 0.000000 4 C 2.806856 2.424027 1.385986 0.000000 5 C 2.424025 2.806867 2.428674 1.412232 0.000000 6 C 1.414019 2.448112 2.816456 2.428667 1.385982 7 C 1.458354 2.424158 3.722685 4.235262 3.768666 8 C 2.424190 1.458402 2.531952 3.768700 4.235258 9 H 3.432021 2.167609 1.088429 2.154336 3.419435 10 H 3.895852 3.415876 2.152506 1.089169 2.163668 11 H 3.415876 3.895862 3.406439 2.163669 1.089169 12 H 2.167610 3.432026 3.904795 3.419433 2.154336 13 H 2.188797 2.845520 4.231969 4.919449 4.572582 14 H 2.845651 2.188791 3.367854 4.572545 4.919531 15 H 3.384226 2.172657 2.732403 4.082846 4.834710 16 H 2.172669 3.384242 4.564945 4.834838 4.082921 17 S 2.673469 2.673417 3.808471 4.650899 4.650831 18 O 3.874312 3.874446 5.087178 6.034730 6.034559 19 O 3.210456 3.210214 3.933108 4.523747 4.523756 6 7 8 9 10 6 C 0.000000 7 C 2.531890 0.000000 8 C 3.722678 2.644364 0.000000 9 H 3.904795 4.578184 2.785033 0.000000 10 H 3.406432 5.320871 4.665525 2.490467 0.000000 11 H 2.152504 4.665483 5.320846 4.308121 2.474927 12 H 1.088429 2.784938 4.578151 4.993064 4.308121 13 H 3.367958 1.094135 2.713481 4.968666 6.000710 14 H 4.232123 2.713593 1.094148 3.611798 5.498876 15 H 4.564843 3.706630 1.088071 2.552186 4.801884 16 H 2.732417 1.088056 3.706602 5.497331 5.900003 17 S 3.808390 2.079616 2.079297 4.321529 5.613894 18 O 5.086846 2.899262 2.899452 5.480574 7.001048 19 O 3.933260 2.998085 2.997358 4.428140 5.350627 11 12 13 14 15 11 H 0.000000 12 H 2.490472 0.000000 13 H 5.498958 3.611996 0.000000 14 H 6.000812 4.968868 2.331804 0.000000 15 H 5.899836 5.497203 3.769564 1.771658 0.000000 16 H 4.801949 2.552120 1.771652 3.769635 4.747878 17 S 5.613762 4.321378 2.527115 2.526992 2.732981 18 O 7.000762 5.480003 2.889721 2.889997 3.394963 19 O 5.350585 4.428349 3.755929 3.755506 3.383750 16 17 18 19 16 H 0.000000 17 S 2.733317 0.000000 18 O 3.394520 1.440735 0.000000 19 O 3.384840 1.444156 2.504921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629825 0.7185818 0.6682149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5757703589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345361608875E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-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 0.001475915 0.000504988 0.008403083 2 6 0.001474469 -0.000498318 0.008399122 3 6 -0.002614574 -0.000213968 -0.004710953 4 6 0.001917033 -0.003243231 -0.001370492 5 6 0.001921448 0.003243741 -0.001376332 6 6 -0.002609205 0.000212683 -0.004716511 7 6 -0.028305497 0.021729166 0.029276917 8 6 -0.028293776 -0.021703775 0.029258453 9 1 -0.000043149 -0.000034952 -0.000113770 10 1 -0.000167086 0.000134629 0.000032350 11 1 -0.000166374 -0.000134302 0.000031398 12 1 -0.000042258 0.000034995 -0.000115402 13 1 0.001634386 -0.001566187 -0.000083395 14 1 0.001634294 0.001566196 -0.000084630 15 1 -0.002298890 -0.001789073 0.003002376 16 1 -0.002300348 0.001791553 0.003004261 17 16 0.046514629 -0.000029705 -0.053775450 18 8 0.010330567 0.000015617 0.002202933 19 8 -0.000061583 -0.000020058 -0.017263957 ------------------------------------------------------------------- Cartesian Forces: Max 0.053775450 RMS 0.013248607 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 = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283835 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44260 # 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 0.725342 -0.709075 -0.632879 2 6 0 0.725352 0.708669 -0.633246 3 6 0 1.828963 1.408106 -0.101470 4 6 0 2.905376 0.704808 0.422995 5 6 0 2.905257 -0.704729 0.423579 6 6 0 1.828802 -1.408269 -0.100463 7 6 0 -0.586342 -1.312980 -0.875296 8 6 0 -0.586417 1.312480 -0.875729 9 1 0 1.820128 2.496336 -0.087225 10 1 0 3.754087 1.238299 0.848876 11 1 0 3.753835 -1.238015 0.849984 12 1 0 1.819813 -2.496487 -0.085418 13 1 0 -1.013750 -1.174329 -1.874516 14 1 0 -1.013776 1.173584 -1.874950 15 1 0 -0.683022 2.364412 -0.611454 16 1 0 -0.683067 -2.364799 -0.610674 17 16 0 -1.682077 0.000140 0.256523 18 8 0 -3.053932 -0.000423 -0.186818 19 8 0 -1.384444 0.000948 1.671095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417745 0.000000 3 C 2.445983 1.410658 0.000000 4 C 2.804726 2.422430 1.388653 0.000000 5 C 2.422427 2.804738 2.428612 1.409537 0.000000 6 C 1.410661 2.445994 2.816376 2.428604 1.388648 7 C 1.464234 2.422024 3.719788 4.236641 3.774693 8 C 2.422059 1.464282 2.538244 3.774728 4.236640 9 H 3.430882 2.166200 1.088359 2.155843 3.418368 10 H 3.893734 3.413273 2.153623 1.089173 2.162580 11 H 3.413272 3.893746 3.407689 2.162582 1.089174 12 H 2.166200 3.430887 3.904637 3.418365 2.155844 13 H 2.186907 2.847966 4.230093 4.916225 4.567316 14 H 2.848100 2.186902 3.358779 4.567281 4.916310 15 H 3.380868 2.173816 2.735813 4.086682 4.833907 16 H 2.173828 3.380882 4.561184 4.834034 4.086756 17 S 2.662647 2.662596 3.799728 4.644244 4.644177 18 O 3.870926 3.871059 5.082706 6.031797 6.031630 19 O 3.203689 3.203450 3.930402 4.522801 4.522810 6 7 8 9 10 6 C 0.000000 7 C 2.538182 0.000000 8 C 3.719784 2.625460 0.000000 9 H 3.904637 4.574171 2.795481 0.000000 10 H 3.407682 5.321760 4.671161 2.489807 0.000000 11 H 2.153622 4.671118 5.321737 4.308474 2.476314 12 H 1.088359 2.795385 4.574141 4.992823 4.308474 13 H 3.358883 1.095601 2.713744 4.969814 5.997493 14 H 4.230250 2.713855 1.095614 3.602311 5.491442 15 H 4.561085 3.688112 1.088915 2.560855 4.805063 16 H 2.735826 1.088900 3.688085 5.492778 5.899232 17 S 3.799648 2.050838 2.050537 4.314463 5.606764 18 O 5.082379 2.878508 2.878705 5.477242 6.996872 19 O 3.930554 2.974472 2.973764 4.425825 5.348980 11 12 13 14 15 11 H 0.000000 12 H 2.489813 0.000000 13 H 5.491523 3.602507 0.000000 14 H 5.997598 4.970017 2.347913 0.000000 15 H 5.899065 5.492653 3.771922 1.767453 0.000000 16 H 4.805128 2.560790 1.767446 3.771991 4.729211 17 S 5.606635 4.314314 2.523364 2.523246 2.709479 18 O 6.996590 5.476679 2.896328 2.896604 3.375496 19 O 5.348940 4.426035 3.753671 3.753252 3.359759 16 17 18 19 16 H 0.000000 17 S 2.709796 0.000000 18 O 3.375045 1.441713 0.000000 19 O 3.360827 1.445544 2.497805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803620 0.7206125 0.6695594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9162418971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404799088002E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 0.000329509 0.000071365 0.008744183 2 6 0.000328574 -0.000064412 0.008739782 3 6 -0.002332389 0.000038623 -0.004491214 4 6 0.001761519 -0.002809326 -0.001687000 5 6 0.001766014 0.002809790 -0.001692665 6 6 -0.002327000 -0.000039839 -0.004496557 7 6 -0.026881985 0.020939981 0.029056305 8 6 -0.026868344 -0.020912448 0.029035396 9 1 -0.000020152 -0.000010755 -0.000133197 10 1 -0.000153203 0.000129644 0.000004784 11 1 -0.000152474 -0.000129315 0.000003830 12 1 -0.000019263 0.000010778 -0.000134746 13 1 0.001343947 -0.001508754 0.000247490 14 1 0.001343879 0.001508865 0.000246056 15 1 -0.002302475 -0.001749043 0.003069428 16 1 -0.002304043 0.001751693 0.003071446 17 16 0.045256986 -0.000031230 -0.053166520 18 8 0.010666258 0.000015433 0.001607452 19 8 0.000564641 -0.000021050 -0.018024253 ------------------------------------------------------------------- Cartesian Forces: Max 0.053166520 RMS 0.012977809 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= -0.0000931638 Current lowest Hessian eigenvalue = 0.0004008274 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994013 at pt 47 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68687 # 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 0.725271 -0.709102 -0.628820 2 6 0 0.725281 0.708700 -0.629188 3 6 0 1.827953 1.408175 -0.103459 4 6 0 2.906140 0.703621 0.422153 5 6 0 2.906022 -0.703542 0.422734 6 6 0 1.827794 -1.408339 -0.102455 7 6 0 -0.598216 -1.303711 -0.862142 8 6 0 -0.598284 1.303223 -0.862585 9 1 0 1.820077 2.496337 -0.088012 10 1 0 3.753303 1.238977 0.848807 11 1 0 3.753054 -1.238690 0.849909 12 1 0 1.819767 -2.496488 -0.086213 13 1 0 -1.007393 -1.182332 -1.872813 14 1 0 -1.007419 1.181587 -1.873254 15 1 0 -0.695402 2.355120 -0.594677 16 1 0 -0.695456 -2.355493 -0.593886 17 16 0 -1.674490 0.000135 0.247537 18 8 0 -3.050256 -0.000418 -0.186387 19 8 0 -1.384136 0.000941 1.664839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417801 0.000000 3 C 2.444335 1.407673 0.000000 4 C 2.802948 2.421051 1.391097 0.000000 5 C 2.421047 2.802962 2.428675 1.407163 0.000000 6 C 1.407675 2.444347 2.816514 2.428666 1.391093 7 C 1.469564 2.419857 3.717018 4.237842 3.780317 8 C 2.419896 1.469611 2.544389 3.780352 4.237843 9 H 3.430147 2.164971 1.088300 2.157227 3.417508 10 H 3.891962 3.410950 2.154626 1.089186 2.161667 11 H 3.410949 3.891975 3.408933 2.161669 1.089186 12 H 2.164970 3.430153 3.904710 3.417505 2.157228 13 H 2.184855 2.850397 4.228537 4.913189 4.562192 14 H 2.850532 2.184850 3.350052 4.562158 4.913277 15 H 3.377711 2.174910 2.739584 4.090537 4.833300 16 H 2.174922 3.377723 4.557774 4.833425 4.090611 17 S 2.651390 2.651341 3.791158 4.637623 4.637558 18 O 3.866857 3.866988 5.078182 6.028651 6.028487 19 O 3.196034 3.195798 3.927430 4.521559 4.521568 6 7 8 9 10 6 C 0.000000 7 C 2.544326 0.000000 8 C 3.717018 2.606933 0.000000 9 H 3.904710 4.570315 2.805701 0.000000 10 H 3.408925 5.322436 4.676463 2.489166 0.000000 11 H 2.154624 4.676420 5.322415 4.308889 2.477668 12 H 1.088300 2.805607 4.570288 4.992825 4.308889 13 H 3.350154 1.097093 2.714021 4.971187 5.994512 14 H 4.228697 2.714129 1.097104 3.593103 5.484285 15 H 4.557678 3.669881 1.089814 2.569881 4.808368 16 H 2.739597 1.089799 3.669856 5.488539 5.898562 17 S 3.791079 2.022317 2.022036 4.307623 5.599749 18 O 5.077859 2.857922 2.858127 5.473902 6.992577 19 O 3.927581 2.950495 2.949810 4.423400 5.347141 11 12 13 14 15 11 H 0.000000 12 H 2.489172 0.000000 13 H 5.484364 3.593297 0.000000 14 H 5.994620 4.971392 2.363919 0.000000 15 H 5.898395 5.488417 3.774193 1.763319 0.000000 16 H 4.808433 2.569817 1.763311 3.774260 4.710613 17 S 5.599623 4.307476 2.517762 2.517651 2.685869 18 O 6.992300 5.473347 2.900731 2.901007 3.355681 19 O 5.347104 4.423611 3.749273 3.748860 3.334955 16 17 18 19 16 H 0.000000 17 S 2.686165 0.000000 18 O 3.355222 1.442575 0.000000 19 O 3.336001 1.446739 2.490581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980649 0.7227260 0.6709020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2690115829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462390336797E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-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 -0.000713484 -0.000221628 0.009008158 2 6 -0.000713829 0.000228889 0.009003289 3 6 -0.002063802 0.000268032 -0.004201131 4 6 0.001571431 -0.002362736 -0.002007324 5 6 0.001575951 0.002363137 -0.002012852 6 6 -0.002058495 -0.000269143 -0.004206275 7 6 -0.025001291 0.019569823 0.028301217 8 6 -0.024986026 -0.019540697 0.028277843 9 1 0.000000152 0.000011456 -0.000156286 10 1 -0.000134937 0.000120332 -0.000030703 11 1 -0.000134192 -0.000120015 -0.000031660 12 1 0.000001027 -0.000011450 -0.000157740 13 1 0.001047393 -0.001449740 0.000532259 14 1 0.001047417 0.001449963 0.000530585 15 1 -0.002250939 -0.001665826 0.003094682 16 1 -0.002252579 0.001668597 0.003096833 17 16 0.043067158 -0.000032248 -0.051501099 18 8 0.010756993 0.000015082 0.000894943 19 8 0.001242051 -0.000021826 -0.018434740 ------------------------------------------------------------------- Cartesian Forces: Max 0.051501099 RMS 0.012462770 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786014 at pt 71 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93114 # 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 0.724724 -0.709245 -0.624443 2 6 0 0.724734 0.708846 -0.624815 3 6 0 1.827015 1.408351 -0.105398 4 6 0 2.906845 0.702586 0.421114 5 6 0 2.906729 -0.702507 0.421692 6 6 0 1.826858 -1.408515 -0.104396 7 6 0 -0.609704 -1.294749 -0.848797 8 6 0 -0.609765 1.294275 -0.849251 9 1 0 1.820130 2.496456 -0.088980 10 1 0 3.752594 1.239626 0.848509 11 1 0 3.752349 -1.239338 0.849606 12 1 0 1.819825 -2.496608 -0.087189 13 1 0 -1.002348 -1.190440 -1.869503 14 1 0 -1.002373 1.189697 -1.869955 15 1 0 -0.707971 2.345942 -0.577009 16 1 0 -0.708034 -2.346298 -0.576205 17 16 0 -1.666984 0.000129 0.238477 18 8 0 -3.046403 -0.000412 -0.186209 19 8 0 -1.383562 0.000933 1.658180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418091 0.000000 3 C 2.443085 1.405035 0.000000 4 C 2.801448 2.419837 1.393324 0.000000 5 C 2.419833 2.801464 2.428853 1.405093 0.000000 6 C 1.405037 2.443099 2.816866 2.428843 1.393319 7 C 1.474397 2.417703 3.714430 4.238884 3.785525 8 C 2.417745 1.474444 2.550339 3.785561 4.238888 9 H 3.429746 2.163923 1.088251 2.158499 3.416848 10 H 3.890461 3.408863 2.155519 1.089206 2.160911 11 H 3.408861 3.890474 3.410161 2.160914 1.089206 12 H 2.163921 3.429752 3.905007 3.416844 2.158499 13 H 2.182774 2.852955 4.227420 4.910424 4.557252 14 H 2.853094 2.182771 3.341692 4.557220 4.910516 15 H 3.374764 2.176008 2.743656 4.094357 4.832856 16 H 2.176020 3.374773 4.554725 4.832979 4.094431 17 S 2.639718 2.639672 3.782773 4.631060 4.630996 18 O 3.862109 3.862239 5.073593 6.025297 6.025136 19 O 3.187411 3.187180 3.924135 4.519982 4.519992 6 7 8 9 10 6 C 0.000000 7 C 2.550277 0.000000 8 C 3.714434 2.589024 0.000000 9 H 3.905008 4.566689 2.815607 0.000000 10 H 3.410152 5.322926 4.681405 2.488559 0.000000 11 H 2.155518 4.681362 5.322908 4.309358 2.478964 12 H 1.088251 2.815515 4.566666 4.993064 4.309358 13 H 3.341791 1.098586 2.714562 4.972912 5.991852 14 H 4.227582 2.714668 1.098596 3.584134 5.477431 15 H 4.554631 3.652143 1.090763 2.579170 4.811723 16 H 2.743669 1.090748 3.652121 5.484640 5.897954 17 S 3.782694 1.994170 1.993911 4.301028 5.592881 18 O 5.073275 2.837574 2.837788 5.470552 6.988182 19 O 3.924285 2.926188 2.925527 4.420842 5.345093 11 12 13 14 15 11 H 0.000000 12 H 2.488566 0.000000 13 H 5.477508 3.584324 0.000000 14 H 5.991961 4.973117 2.380136 0.000000 15 H 5.897789 5.484520 3.776664 1.759342 0.000000 16 H 4.811789 2.579108 1.759332 3.776729 4.692240 17 S 5.592757 4.300883 2.510533 2.510431 2.662247 18 O 6.987909 5.470006 2.903068 2.903346 3.335620 19 O 5.345058 4.421053 3.742892 3.742486 3.309314 16 17 18 19 16 H 0.000000 17 S 2.662520 0.000000 18 O 3.335153 1.443313 0.000000 19 O 3.310334 1.447718 2.483307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160487 0.7249258 0.6722376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6331146376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517160812323E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001617667 -0.000399551 0.009194892 2 6 -0.001617357 0.000407151 0.009189547 3 6 -0.001822663 0.000463516 -0.003857642 4 6 0.001360218 -0.001929537 -0.002323444 5 6 0.001364739 0.001929834 -0.002328874 6 6 -0.001817541 -0.000464444 -0.003862582 7 6 -0.022743264 0.017664859 0.027049330 8 6 -0.022726750 -0.017634829 0.027023615 9 1 0.000017018 0.000030576 -0.000182073 10 1 -0.000112807 0.000107491 -0.000073705 11 1 -0.000112064 -0.000107192 -0.000074677 12 1 0.000017867 -0.000030602 -0.000183423 13 1 0.000765740 -0.001399635 0.000760064 14 1 0.000765907 0.001399972 0.000758142 15 1 -0.002145961 -0.001542833 0.003079840 16 1 -0.002147626 0.001545662 0.003082129 17 16 0.040024440 -0.000032677 -0.048855069 18 8 0.010597722 0.000014595 0.000080122 19 8 0.001950048 -0.000022358 -0.018476191 ------------------------------------------------------------------- Cartesian Forces: Max 0.048855069 RMS 0.011726218 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652066 at pt 71 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17540 # 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 0.723708 -0.709469 -0.619677 2 6 0 0.723718 0.709074 -0.620050 3 6 0 1.826126 1.408630 -0.107288 4 6 0 2.907490 0.701693 0.419839 5 6 0 2.907377 -0.701614 0.420415 6 6 0 1.825972 -1.408795 -0.106289 7 6 0 -0.620777 -1.286244 -0.835253 8 6 0 -0.620829 1.285786 -0.835722 9 1 0 1.820278 2.496691 -0.090181 10 1 0 3.751980 1.240234 0.847903 11 1 0 3.751740 -1.239944 0.848993 12 1 0 1.819978 -2.496842 -0.088398 13 1 0 -0.998558 -1.198882 -1.864707 14 1 0 -0.998581 1.198141 -1.865171 15 1 0 -0.720645 2.336970 -0.558277 16 1 0 -0.720718 -2.337309 -0.557459 17 16 0 -1.659601 0.000123 0.229361 18 8 0 -3.042381 -0.000407 -0.186351 19 8 0 -1.382669 0.000924 1.651097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418543 0.000000 3 C 2.442173 1.402714 0.000000 4 C 2.800156 2.418736 1.395339 0.000000 5 C 2.418731 2.800173 2.429136 1.403307 0.000000 6 C 1.402715 2.442188 2.817424 2.429125 1.395334 7 C 1.478778 2.415631 3.712090 4.239790 3.790299 8 C 2.415677 1.478823 2.556031 3.790334 4.239796 9 H 3.429619 2.163048 1.088211 2.159668 3.416378 10 H 3.889159 3.406961 2.156307 1.089233 2.160295 11 H 3.406959 3.889174 3.411364 2.160297 1.089233 12 H 2.163046 3.429627 3.905522 3.416374 2.159669 13 H 2.180786 2.855819 4.226876 4.908008 4.552514 14 H 2.855960 2.180786 3.333681 4.552485 4.908103 15 H 3.372049 2.177164 2.747953 4.098073 4.832532 16 H 2.177177 3.372056 4.552046 4.832653 4.098146 17 S 2.627650 2.627608 3.774589 4.624586 4.624524 18 O 3.856678 3.856807 5.068925 6.021742 6.021584 19 O 3.177718 3.177492 3.920449 4.518023 4.518034 6 7 8 9 10 6 C 0.000000 7 C 2.555971 0.000000 8 C 3.712098 2.572030 0.000000 9 H 3.905523 4.563384 2.825088 0.000000 10 H 3.411354 5.323261 4.685950 2.488003 0.000000 11 H 2.156306 4.685908 5.323245 4.309876 2.480178 12 H 1.088211 2.825000 4.563366 4.993533 4.309876 13 H 3.333777 1.100057 2.715707 4.975142 5.989587 14 H 4.227041 2.715812 1.100065 3.575302 5.470865 15 H 4.551956 3.635157 1.091754 2.588612 4.815033 16 H 2.747967 1.091740 3.635138 5.481109 5.897362 17 S 3.774510 1.966544 1.966311 4.294708 5.586204 18 O 5.068612 2.817555 2.817781 5.467193 6.983710 19 O 3.920598 2.901589 2.900954 4.418118 5.342811 11 12 13 14 15 11 H 0.000000 12 H 2.488011 0.000000 13 H 5.470940 3.575489 0.000000 14 H 5.989699 4.975349 2.397023 0.000000 15 H 5.897198 5.480993 3.779714 1.755606 0.000000 16 H 4.815100 2.588552 1.755594 3.779778 4.674279 17 S 5.586082 4.294563 2.501941 2.501851 2.638725 18 O 6.983442 5.466655 2.903521 2.903803 3.315437 19 O 5.342778 4.418329 3.734696 3.734299 3.282791 16 17 18 19 16 H 0.000000 17 S 2.638972 0.000000 18 O 3.314959 1.443917 0.000000 19 O 3.283783 1.448456 2.476057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342530 0.7272167 0.6735592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0072424066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000195 0.000000 0.000465 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568238343598E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002362179 -0.000490339 0.009297546 2 6 -0.002361230 0.000498276 0.009291685 3 6 -0.001615352 0.000618257 -0.003472480 4 6 0.001141156 -0.001527819 -0.002627294 5 6 0.001145601 0.001528018 -0.002632693 6 6 -0.001610535 -0.000618985 -0.003477230 7 6 -0.020173256 0.015278605 0.025335689 8 6 -0.020156033 -0.015248534 0.025307939 9 1 0.000030215 0.000046040 -0.000209201 10 1 -0.000087103 0.000091907 -0.000123861 11 1 -0.000086353 -0.000091650 -0.000124845 12 1 0.000031027 -0.000046075 -0.000210441 13 1 0.000515539 -0.001365539 0.000925699 14 1 0.000515881 0.001365966 0.000923528 15 1 -0.001989629 -0.001384026 0.003025602 16 1 -0.001991264 0.001386846 0.003028006 17 16 0.036203081 -0.000032281 -0.045307118 18 8 0.010184348 0.000013978 -0.000820752 19 8 0.002666086 -0.000022645 -0.018129777 ------------------------------------------------------------------- Cartesian Forces: Max 0.045307118 RMS 0.010790699 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592371 at pt 71 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41965 # 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 0.722219 -0.709748 -0.614423 2 6 0 0.722230 0.709358 -0.614801 3 6 0 1.825261 1.409011 -0.109131 4 6 0 2.908074 0.700930 0.418276 5 6 0 2.907963 -0.700851 0.418849 6 6 0 1.825109 -1.409176 -0.108134 7 6 0 -0.631384 -1.278391 -0.821504 8 6 0 -0.631426 1.277949 -0.821989 9 1 0 1.820517 2.497038 -0.091679 10 1 0 3.751492 1.240788 0.846878 11 1 0 3.751257 -1.240497 0.847962 12 1 0 1.820222 -2.497190 -0.089904 13 1 0 -0.995929 -1.207974 -1.858520 14 1 0 -0.995949 1.207236 -1.858999 15 1 0 -0.733311 2.328324 -0.538253 16 1 0 -0.733395 -2.328644 -0.537418 17 16 0 -1.652396 0.000116 0.220213 18 8 0 -3.038205 -0.000401 -0.186903 19 8 0 -1.381391 0.000915 1.643569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419106 0.000000 3 C 2.441549 1.400676 0.000000 4 C 2.799007 2.417691 1.397147 0.000000 5 C 2.417686 2.799026 2.429511 1.401781 0.000000 6 C 1.400676 2.441565 2.818187 2.429499 1.397143 7 C 1.482727 2.413741 3.710082 4.240581 3.794602 8 C 2.413790 1.482771 2.561378 3.794637 4.240590 9 H 3.429723 2.162334 1.088177 2.160749 3.416090 10 H 3.887992 3.405194 2.156992 1.089266 2.159794 11 H 3.405192 3.888008 3.412532 2.159798 1.089266 12 H 2.162332 3.429731 3.906251 3.416086 2.160751 13 H 2.179000 2.859209 4.227066 4.906012 4.547962 14 H 2.859353 2.179003 3.325955 4.547936 4.906110 15 H 3.369607 2.178419 2.752376 4.101590 4.832269 16 H 2.178432 3.369613 4.549749 4.832387 4.101664 17 S 2.615210 2.615172 3.766637 4.618252 4.618191 18 O 3.850550 3.850679 5.064167 6.018001 6.017847 19 O 3.166819 3.166598 3.916287 4.515625 4.515636 6 7 8 9 10 6 C 0.000000 7 C 2.561320 0.000000 8 C 3.710094 2.556340 0.000000 9 H 3.906251 4.560518 2.834000 0.000000 10 H 3.412522 5.323473 4.690039 2.487512 0.000000 11 H 2.156992 4.689999 5.323459 4.310435 2.481285 12 H 1.088178 2.833917 4.560505 4.994228 4.310434 13 H 3.326048 1.101478 2.717917 4.978073 5.987789 14 H 4.227235 2.718022 1.101484 3.566439 5.464530 15 H 4.549662 3.619256 1.092782 2.598062 4.818171 16 H 2.752390 1.092769 3.619240 5.477988 5.896722 17 S 3.766558 1.939644 1.939439 4.288708 5.579783 18 O 5.063860 2.797993 2.798231 5.463831 6.979200 19 O 3.916435 2.876755 2.876150 4.415193 5.340270 11 12 13 14 15 11 H 0.000000 12 H 2.487522 0.000000 13 H 5.464602 3.566622 0.000000 14 H 5.987904 4.978282 2.415210 0.000000 15 H 5.896560 5.477877 3.783844 1.752195 0.000000 16 H 4.818240 2.598006 1.752181 3.783908 4.656968 17 S 5.579664 4.288565 2.492300 2.492225 2.615443 18 O 6.978938 5.463303 2.902314 2.902603 3.295291 19 O 5.340240 4.415402 3.724865 3.724481 3.255332 16 17 18 19 16 H 0.000000 17 S 2.615663 0.000000 18 O 3.294803 1.444371 0.000000 19 O 3.256294 1.448926 2.468940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525868 0.7296043 0.6748557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3894498568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614861200738E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002934448 -0.000519672 0.009303081 2 6 -0.002932897 0.000527927 0.009296710 3 6 -0.001442447 0.000728238 -0.003053587 4 6 0.000928136 -0.001169531 -0.002910340 5 6 0.000932463 0.001169610 -0.002915752 6 6 -0.001438038 -0.000728699 -0.003058118 7 6 -0.017354926 0.012482233 0.023201418 8 6 -0.017337641 -0.012453153 0.023172148 9 1 0.000039846 0.000057417 -0.000235863 10 1 -0.000057806 0.000074410 -0.000180649 11 1 -0.000057062 -0.000074203 -0.000181656 12 1 0.000040607 -0.000057469 -0.000236991 13 1 0.000309431 -0.001351049 0.001028058 14 1 0.000309950 0.001351526 0.001025674 15 1 -0.001784570 -0.001194445 0.002931468 16 1 -0.001786112 0.001197174 0.002933975 17 16 0.031687893 -0.000030918 -0.040953142 18 8 0.009514415 0.000013263 -0.001788091 19 8 0.003363206 -0.000022660 -0.017378344 ------------------------------------------------------------------- Cartesian Forces: Max 0.040953142 RMS 0.009683508 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616093 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66389 # 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 0.720240 -0.710068 -0.608561 2 6 0 0.720252 0.709683 -0.608943 3 6 0 1.824391 1.409494 -0.110923 4 6 0 2.908600 0.700286 0.416352 5 6 0 2.908492 -0.700206 0.416921 6 6 0 1.824242 -1.409659 -0.109929 7 6 0 -0.641441 -1.271452 -0.807549 8 6 0 -0.641472 1.271028 -0.808052 9 1 0 1.820845 2.497498 -0.093552 10 1 0 3.751179 1.241274 0.845275 11 1 0 3.750950 -1.240981 0.846351 12 1 0 1.820556 -2.497651 -0.091785 13 1 0 -0.994325 -1.218148 -1.851020 14 1 0 -0.994340 1.217414 -1.851518 15 1 0 -0.745802 2.320166 -0.516647 16 1 0 -0.745897 -2.320466 -0.515793 17 16 0 -1.645457 0.000109 0.211066 18 8 0 -3.033899 -0.000395 -0.187995 19 8 0 -1.379635 0.000904 1.635577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419751 0.000000 3 C 2.441175 1.398886 0.000000 4 C 2.797939 2.416647 1.398751 0.000000 5 C 2.416642 2.797959 2.429965 1.400492 0.000000 6 C 1.398886 2.441192 2.819153 2.429953 1.398747 7 C 1.486244 2.412166 3.708515 4.241281 3.798377 8 C 2.412218 1.486286 2.566251 3.798411 4.241293 9 H 3.430021 2.161762 1.088149 2.161755 3.415973 10 H 3.886897 3.403507 2.157574 1.089304 2.159388 11 H 3.403504 3.886914 3.413652 2.159391 1.089304 12 H 2.161760 3.430030 3.907193 3.415968 2.161757 13 H 2.177518 2.863401 4.228191 4.904507 4.543545 14 H 2.863549 2.177524 3.318405 4.543522 4.904608 15 H 3.367498 2.179791 2.756779 4.104772 4.831984 16 H 2.179805 3.367503 4.547846 4.832100 4.104846 17 S 2.602434 2.602401 3.758975 4.612139 4.612079 18 O 3.843705 3.843833 5.059318 6.014106 6.013956 19 O 3.154539 3.154325 3.911543 4.512716 4.512728 6 7 8 9 10 6 C 0.000000 7 C 2.566197 0.000000 8 C 3.708531 2.542480 0.000000 9 H 3.907193 4.558248 2.842137 0.000000 10 H 3.413642 5.323601 4.693587 2.487104 0.000000 11 H 2.157575 4.693550 5.323590 4.311027 2.482255 12 H 1.088149 2.842061 4.558241 4.995149 4.311026 13 H 3.318493 1.102815 2.721817 4.981958 5.986533 14 H 4.228363 2.721922 1.102819 3.557292 5.458316 15 H 4.547762 3.604890 1.093843 2.607323 4.820963 16 H 2.756793 1.093830 3.604879 5.475330 5.895948 17 S 3.758896 1.913764 1.913589 4.283106 5.573724 18 O 5.059017 2.779080 2.779333 5.460487 6.974716 19 O 3.911689 2.851786 2.851215 4.412022 5.337448 11 12 13 14 15 11 H 0.000000 12 H 2.487115 0.000000 13 H 5.458385 3.557470 0.000000 14 H 5.986650 4.982169 2.435562 0.000000 15 H 5.895788 5.475222 3.789721 1.749203 0.000000 16 H 4.821033 2.607270 1.749186 3.789786 4.640633 17 S 5.573608 4.282963 2.482000 2.481942 2.592607 18 O 6.974460 5.459970 2.899731 2.900028 3.275424 19 O 5.337420 4.412230 3.713612 3.713244 3.226886 16 17 18 19 16 H 0.000000 17 S 2.592798 0.000000 18 O 3.274925 1.444652 0.000000 19 O 3.227814 1.449102 2.462114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709048 0.7320932 0.6761094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7765777087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656414446925E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 -0.003325457 -0.000508601 0.009192624 2 6 -0.003323392 0.000517107 0.009185800 3 6 -0.001299583 0.000791015 -0.002606645 4 6 0.000736651 -0.000861988 -0.003162961 5 6 0.000740820 0.000861931 -0.003168423 6 6 -0.001295666 -0.000791137 -0.002610913 7 6 -0.014364981 0.009380389 0.020705576 8 6 -0.014348405 -0.009353496 0.020675564 9 1 0.000046179 0.000064364 -0.000259611 10 1 -0.000024682 0.000055898 -0.000243184 11 1 -0.000023955 -0.000055752 -0.000244222 12 1 0.000046876 -0.000064433 -0.000260625 13 1 0.000156466 -0.001355647 0.001069410 14 1 0.000157134 0.001356113 0.001066871 15 1 -0.001534737 -0.000981364 0.002795884 16 1 -0.001536116 0.000983916 0.002798474 17 16 0.026596503 -0.000028424 -0.035926800 18 8 0.008590033 0.000012481 -0.002795887 19 8 0.004006312 -0.000022371 -0.016210933 ------------------------------------------------------------------- Cartesian Forces: Max 0.035926800 RMS 0.008443217 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738659 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90809 # 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 0.717740 -0.710418 -0.601941 2 6 0 0.717754 0.710040 -0.602328 3 6 0 1.823486 1.410079 -0.112652 4 6 0 2.909080 0.699748 0.413965 5 6 0 2.908975 -0.699669 0.414530 6 6 0 1.823340 -1.410244 -0.111660 7 6 0 -0.650808 -1.265785 -0.793403 8 6 0 -0.650827 1.265381 -0.793929 9 1 0 1.821265 2.498071 -0.095891 10 1 0 3.751125 1.241672 0.842864 11 1 0 3.750902 -1.241378 0.843932 12 1 0 1.820982 -2.498224 -0.094132 13 1 0 -0.993547 -1.229979 -1.842267 14 1 0 -0.993555 1.229248 -1.842787 15 1 0 -0.757845 2.312725 -0.493122 16 1 0 -0.757951 -2.313004 -0.492246 17 16 0 -1.638920 0.000102 0.201979 18 8 0 -3.029513 -0.000388 -0.189808 19 8 0 -1.377286 0.000892 1.627126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420458 0.000000 3 C 2.441022 1.397313 0.000000 4 C 2.796893 2.415547 1.400146 0.000000 5 C 2.415542 2.796914 2.430482 1.399417 0.000000 6 C 1.397313 2.441041 2.820324 2.430470 1.400142 7 C 1.489299 2.411090 3.707534 4.241917 3.801532 8 C 2.411144 1.489338 2.570468 3.801564 4.241932 9 H 3.430490 2.161313 1.088123 2.162697 3.416019 10 H 3.885813 3.401846 2.158046 1.089346 2.159048 11 H 3.401843 3.885831 3.414705 2.159052 1.089346 12 H 2.161311 3.430500 3.908348 3.416013 2.162699 13 H 2.176432 2.868740 4.230503 4.903563 4.539168 14 H 2.868891 2.176441 3.310859 4.539148 4.903667 15 H 3.365796 2.181265 2.760942 4.107413 4.831555 16 H 2.181279 3.365801 4.546345 4.831668 4.107486 17 S 2.589396 2.589369 3.751705 4.606382 4.606323 18 O 3.836130 3.836259 5.054401 6.010126 6.009980 19 O 3.140674 3.140469 3.906095 4.509223 4.509236 6 7 8 9 10 6 C 0.000000 7 C 2.570418 0.000000 8 C 3.707555 2.531166 0.000000 9 H 3.908348 4.556785 2.849215 0.000000 10 H 3.414694 5.323695 4.696471 2.486797 0.000000 11 H 2.158047 4.696436 5.323687 4.311640 2.483050 12 H 1.088123 2.849145 4.556784 4.996296 4.311640 13 H 3.310943 1.104024 2.728239 4.987119 5.985892 14 H 4.230676 2.728346 1.104025 3.547502 5.452052 15 H 4.546265 3.592681 1.094928 2.616096 4.823156 16 H 2.760957 1.094916 3.592676 5.473198 5.894914 17 S 3.751625 1.889345 1.889204 4.278021 5.568197 18 O 5.054105 2.761122 2.761390 5.457213 6.970379 19 O 3.906237 2.826872 2.826337 4.408562 5.334342 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.452118 3.547675 0.000000 14 H 5.986011 4.987330 2.459227 0.000000 15 H 5.894757 5.473095 3.798223 1.746732 0.000000 16 H 4.823226 2.616046 1.746713 3.798291 4.625728 17 S 5.568084 4.277878 2.471548 2.471511 2.570542 18 O 6.970129 5.456706 2.896148 2.896458 3.256219 19 O 5.334317 4.408767 3.701215 3.700865 3.197457 16 17 18 19 16 H 0.000000 17 S 2.570703 0.000000 18 O 3.255710 1.444730 0.000000 19 O 3.198347 1.448964 2.455831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889666 0.7346812 0.6772912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1631908380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692499796740E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003527299 -0.000472800 0.008942363 2 6 -0.003524897 0.000481416 0.008935195 3 6 -0.001177879 0.000805072 -0.002137349 4 6 0.000585236 -0.000608945 -0.003373683 5 6 0.000589188 0.000608763 -0.003379211 6 6 -0.001174515 -0.000804822 -0.002141306 7 6 -0.011311017 0.006134960 0.017942229 8 6 -0.011296047 -0.006111542 0.017912498 9 1 0.000049503 0.000066591 -0.000277103 10 1 0.000012500 0.000037388 -0.000309843 11 1 0.000013211 -0.000037318 -0.000310910 12 1 0.000050121 -0.000066658 -0.000277999 13 1 0.000061645 -0.001373593 0.001055500 14 1 0.000062407 0.001373950 0.001052882 15 1 -0.001247507 -0.000755785 0.002616852 16 1 -0.001248652 0.000758074 0.002619492 17 16 0.021111435 -0.000024666 -0.030428398 18 8 0.007425920 0.000011667 -0.003806276 19 8 0.004546646 -0.000021751 -0.014634932 ------------------------------------------------------------------- Cartesian Forces: Max 0.030428398 RMS 0.007128260 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001979557 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15222 # 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 0.714690 -0.710794 -0.594403 2 6 0 0.714706 0.710423 -0.594796 3 6 0 1.822519 1.410763 -0.114282 4 6 0 2.909544 0.699307 0.410985 5 6 0 2.909442 -0.699228 0.411546 6 6 0 1.822375 -1.410928 -0.113294 7 6 0 -0.659267 -1.261862 -0.779133 8 6 0 -0.659275 1.261475 -0.779684 9 1 0 1.821784 2.498751 -0.098783 10 1 0 3.751466 1.241957 0.839320 11 1 0 3.751250 -1.241663 0.840376 12 1 0 1.821506 -2.498905 -0.097032 13 1 0 -0.993299 -1.244171 -1.832333 14 1 0 -0.993299 1.243442 -1.832879 15 1 0 -0.768994 2.306314 -0.467366 16 1 0 -0.769111 -2.306571 -0.466462 17 16 0 -1.632999 0.000094 0.193060 18 8 0 -3.025151 -0.000381 -0.192592 19 8 0 -1.374210 0.000878 1.618278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421217 0.000000 3 C 2.441067 1.395930 0.000000 4 C 2.795813 2.414339 1.401320 0.000000 5 C 2.414333 2.795837 2.431040 1.398535 0.000000 6 C 1.395930 2.441087 2.821691 2.431027 1.401316 7 C 1.491831 2.410745 3.707319 4.242520 3.803940 8 C 2.410800 1.491867 2.573781 3.803971 4.242538 9 H 3.431104 2.160965 1.088099 2.163582 3.416212 10 H 3.884688 3.400165 2.158399 1.089391 2.158748 11 H 3.400162 3.884708 3.415660 2.158752 1.089390 12 H 2.160963 3.431116 3.909706 3.416207 2.163584 13 H 2.175819 2.875625 4.234289 4.903240 4.534682 14 H 2.875777 2.175831 3.303090 4.534666 4.903346 15 H 3.364580 2.182768 2.764530 4.109211 4.830804 16 H 2.182782 3.364585 4.545234 4.830912 4.109282 17 S 2.576257 2.576238 3.745003 4.601204 4.601147 18 O 3.827865 3.827995 5.049492 6.006203 6.006061 19 O 3.125051 3.124856 3.899823 4.505098 4.505112 6 7 8 9 10 6 C 0.000000 7 C 2.573735 0.000000 8 C 3.707344 2.523337 0.000000 9 H 3.909706 4.556391 2.854843 0.000000 10 H 3.415649 5.323820 4.698530 2.486612 0.000000 11 H 2.158400 4.698497 5.323816 4.312257 2.483621 12 H 1.088099 2.854781 4.556396 4.997657 4.312256 13 H 3.303169 1.105043 2.738230 4.993932 5.985929 14 H 4.234463 2.738340 1.105041 3.536606 5.445497 15 H 4.545157 3.583451 1.096024 2.623932 4.824401 16 H 2.764544 1.096014 3.583452 5.471659 5.893448 17 S 3.744923 1.867042 1.866936 4.273638 5.563482 18 O 5.049203 2.744590 2.744873 5.454103 6.966404 19 O 3.899961 2.802363 2.801868 4.404775 5.331004 11 12 13 14 15 11 H 0.000000 12 H 2.486624 0.000000 13 H 5.445559 3.536772 0.000000 14 H 5.986049 4.994142 2.487613 0.000000 15 H 5.893296 5.471560 3.810432 1.744888 0.000000 16 H 4.824470 2.623884 1.744867 3.810506 4.612885 17 S 5.563372 4.273495 2.461632 2.461617 2.549768 18 O 6.966162 5.453608 2.892091 2.892414 3.238300 19 O 5.330983 4.404976 3.688084 3.687756 3.167212 16 17 18 19 16 H 0.000000 17 S 2.549898 0.000000 18 O 3.237783 1.444582 0.000000 19 O 3.168061 1.448523 2.450482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063787 0.7373475 0.6783531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5399007999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723039346683E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003534031 -0.000422295 0.008527531 2 6 -0.003531524 0.000430785 0.008520243 3 6 -0.001063895 0.000770165 -0.001654890 4 6 0.000496032 -0.000411036 -0.003529109 5 6 0.000499729 0.000410746 -0.003534665 6 6 -0.001061082 -0.000769515 -0.001658457 7 6 -0.008351304 0.002991691 0.015061877 8 6 -0.008338806 -0.002972924 0.015033625 9 1 0.000049976 0.000063886 -0.000283841 10 1 0.000053544 0.000020123 -0.000377536 11 1 0.000054232 -0.000020133 -0.000378626 12 1 0.000050506 -0.000063946 -0.000284617 13 1 0.000024209 -0.001392204 0.000996435 14 1 0.000024981 0.001392345 0.000993829 15 1 -0.000937346 -0.000534509 0.002393934 16 1 -0.000938193 0.000536466 0.002396589 17 16 0.015522040 -0.000019745 -0.024759871 18 8 0.006065318 0.000010882 -0.004761738 19 8 0.004915615 -0.000020781 -0.012700712 ------------------------------------------------------------------- Cartesian Forces: Max 0.024759871 RMS 0.005825448 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002351311 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39623 # 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 0.711103 -0.711188 -0.585842 2 6 0 0.711121 0.710825 -0.586242 3 6 0 1.821478 1.411529 -0.115744 4 6 0 2.910055 0.698952 0.407266 5 6 0 2.909957 -0.698873 0.407821 6 6 0 1.821337 -1.411692 -0.114759 7 6 0 -0.666520 -1.260198 -0.764897 8 6 0 -0.666517 1.259828 -0.765476 9 1 0 1.822400 2.499519 -0.102254 10 1 0 3.752406 1.242106 0.834228 11 1 0 3.752199 -1.241812 0.835271 12 1 0 1.822128 -2.499673 -0.100513 13 1 0 -0.993161 -1.261415 -1.821355 14 1 0 -0.993152 1.260687 -1.821931 15 1 0 -0.778589 2.301311 -0.439287 16 1 0 -0.778714 -2.301547 -0.438350 17 16 0 -1.627998 0.000088 0.184491 18 8 0 -3.021005 -0.000373 -0.196647 19 8 0 -1.370312 0.000863 1.609223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422013 0.000000 3 C 2.441281 1.394721 0.000000 4 C 2.794664 2.412988 1.402250 0.000000 5 C 2.412981 2.794689 2.431604 1.397824 0.000000 6 C 1.394721 2.441302 2.823221 2.431591 1.402247 7 C 1.493760 2.411379 3.708053 4.243127 3.805463 8 C 2.411433 1.493792 2.575904 3.805492 4.243147 9 H 3.431833 2.160696 1.088074 2.164405 3.416528 10 H 3.883488 3.398442 2.158619 1.089435 2.158458 11 H 3.398439 3.883509 3.416479 2.158462 1.089434 12 H 2.160694 3.431846 3.911231 3.416522 2.164407 13 H 2.175720 2.884409 4.239803 4.903558 4.529902 14 H 2.884561 2.175735 3.294840 4.529889 4.903665 15 H 3.363899 2.184143 2.767082 4.109782 4.829500 16 H 2.184159 3.363907 4.544447 4.829604 4.109849 17 S 2.563341 2.563329 3.739143 4.596952 4.596897 18 O 3.819079 3.819209 5.044765 6.002603 6.002466 19 O 3.107670 3.107488 3.892687 4.500397 4.500411 6 7 8 9 10 6 C 0.000000 7 C 2.575862 0.000000 8 C 3.708082 2.520026 0.000000 9 H 3.911231 4.557333 2.858566 0.000000 10 H 3.416467 5.324062 4.699601 2.486566 0.000000 11 H 2.158621 4.699569 5.324062 4.312845 2.483918 12 H 1.088074 2.858510 4.557343 4.999192 4.312844 13 H 3.294913 1.105803 2.752861 5.002731 5.986664 14 H 4.239976 2.752974 1.105798 3.524106 5.438368 15 H 4.544374 3.578118 1.097109 2.630213 4.824280 16 H 2.767095 1.097100 3.578127 5.470739 5.891348 17 S 3.739062 1.847727 1.847655 4.270201 5.559992 18 O 5.044483 2.730140 2.730437 5.451324 6.963157 19 O 3.892820 2.778856 2.778402 4.400664 5.327621 11 12 13 14 15 11 H 0.000000 12 H 2.486579 0.000000 13 H 5.438426 3.524263 0.000000 14 H 5.986783 5.002938 2.522102 0.000000 15 H 5.891202 5.470645 3.827424 1.743744 0.000000 16 H 4.824346 2.630165 1.743722 3.827504 4.602858 17 S 5.559887 4.270059 2.453126 2.453134 2.531052 18 O 6.962924 5.450843 2.888262 2.888600 3.222585 19 O 5.327603 4.400858 3.674841 3.674538 3.136653 16 17 18 19 16 H 0.000000 17 S 2.531153 0.000000 18 O 3.222063 1.444208 0.000000 19 O 3.137456 1.447848 2.446622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225599 0.7400305 0.6792227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8918151383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748379028004E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 -0.003348633 -0.000362518 0.007934572 2 6 -0.003346294 0.000370545 0.007927503 3 6 -0.000940774 0.000689402 -0.001176950 4 6 0.000492206 -0.000265677 -0.003615948 5 6 0.000495641 0.000265315 -0.003621437 6 6 -0.000938420 -0.000688362 -0.001180056 7 6 -0.005700294 0.000282898 0.012283294 8 6 -0.005690885 -0.000269490 0.012257683 9 1 0.000047571 0.000056408 -0.000274552 10 1 0.000097010 0.000005563 -0.000440913 11 1 0.000097667 -0.000005647 -0.000442011 12 1 0.000048014 -0.000056449 -0.000275207 13 1 0.000034504 -0.001391265 0.000907572 14 1 0.000035195 0.001391089 0.000905070 15 1 -0.000630240 -0.000340479 0.002132541 16 1 -0.000630749 0.000342078 0.002135170 17 16 0.010250224 -0.000014147 -0.019338624 18 8 0.004603331 0.000010209 -0.005579528 19 8 0.005024927 -0.000019473 -0.010538181 ------------------------------------------------------------------- Cartesian Forces: Max 0.019338624 RMS 0.004646925 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002844135 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64010 # 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 0.707092 -0.711583 -0.576320 2 6 0 0.707113 0.711230 -0.576729 3 6 0 1.820389 1.412333 -0.116931 4 6 0 2.910735 0.698672 0.402697 5 6 0 2.910642 -0.698594 0.403244 6 6 0 1.820251 -1.412496 -0.115950 7 6 0 -0.672278 -1.261122 -0.750948 8 6 0 -0.672264 1.260766 -0.751558 9 1 0 1.823093 2.500325 -0.106170 10 1 0 3.754207 1.242103 0.827192 11 1 0 3.754010 -1.241812 0.828218 12 1 0 1.822827 -2.500479 -0.104437 13 1 0 -0.992631 -1.282009 -1.809587 14 1 0 -0.992613 1.281275 -1.810198 15 1 0 -0.785893 2.298003 -0.409290 16 1 0 -0.786022 -2.298218 -0.408314 17 16 0 -1.624260 0.000082 0.176521 18 8 0 -3.017350 -0.000363 -0.202230 19 8 0 -1.365645 0.000845 1.600312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422814 0.000000 3 C 2.441616 1.393680 0.000000 4 C 2.793446 2.411511 1.402919 0.000000 5 C 2.411503 2.793473 2.432128 1.397266 0.000000 6 C 1.393679 2.441640 2.824830 2.432115 1.402915 7 C 1.495042 2.413140 3.709815 4.243781 3.806036 8 C 2.413191 1.495071 2.576634 3.806066 4.243804 9 H 3.432616 2.160485 1.088048 2.165147 3.416920 10 H 3.882222 3.396705 2.158704 1.089476 2.158157 11 H 3.396701 3.882245 3.417116 2.158160 1.089476 12 H 2.160483 3.432631 3.912834 3.416914 2.165149 13 H 2.176096 2.895181 4.247076 4.904444 4.524659 14 H 2.895330 2.176112 3.285926 4.524650 4.904549 15 H 3.363705 2.185166 2.768138 4.108800 4.827439 16 H 2.185183 3.363717 4.543839 4.827536 4.108862 17 S 2.551164 2.551160 3.734457 4.594057 4.594005 18 O 3.810151 3.810281 5.040507 5.999732 5.999601 19 O 3.088936 3.088767 3.884847 4.495406 4.495422 6 7 8 9 10 6 C 0.000000 7 C 2.576594 0.000000 8 C 3.709846 2.521888 0.000000 9 H 3.912834 4.559725 2.860042 0.000000 10 H 3.417104 5.324513 4.699622 2.486662 0.000000 11 H 2.158706 4.699591 5.324517 4.313363 2.483915 12 H 1.088048 2.859989 4.559738 5.000804 4.313361 13 H 3.285991 1.106245 2.772682 5.013580 5.988007 14 H 4.247243 2.772797 1.106238 3.509700 5.430439 15 H 4.543769 3.577291 1.098144 2.634316 4.822481 16 H 2.768147 1.098136 3.577306 5.470355 5.888466 17 S 3.734377 1.832241 1.832197 4.267946 5.558228 18 O 5.040232 2.718449 2.718756 5.449088 6.961137 19 O 3.884974 2.757126 2.756713 4.396308 5.324597 11 12 13 14 15 11 H 0.000000 12 H 2.486676 0.000000 13 H 5.430491 3.509845 0.000000 14 H 5.988124 5.013780 2.563284 0.000000 15 H 5.888330 5.470264 3.849683 1.743276 0.000000 16 H 4.822540 2.634264 1.743254 3.849769 4.596221 17 S 5.558128 4.267805 2.446904 2.446933 2.515248 18 O 6.960914 5.448620 2.885429 2.885778 3.210104 19 O 5.324583 4.396493 3.662276 3.661998 3.106694 16 17 18 19 16 H 0.000000 17 S 2.515324 0.000000 18 O 3.209584 1.443660 0.000000 19 O 3.107447 1.447087 2.444849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368665 0.7426099 0.6798110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2002867131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769281456822E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 -0.002997534 -0.000297151 0.007182756 2 6 -0.002995604 0.000304322 0.007176309 3 6 -0.000792667 0.000573003 -0.000732231 4 6 0.000587759 -0.000166398 -0.003627598 5 6 0.000590961 0.000166028 -0.003632856 6 6 -0.000790582 -0.000571650 -0.000734841 7 6 -0.003578706 -0.001657510 0.009853768 8 6 -0.003572470 0.001665706 0.009831574 9 1 0.000042351 0.000045291 -0.000245333 10 1 0.000139448 -0.000004949 -0.000492595 11 1 0.000140067 0.000004814 -0.000493668 12 1 0.000042721 -0.000045308 -0.000245865 13 1 0.000072051 -0.001348091 0.000807770 14 1 0.000072583 0.001347551 0.000805437 15 1 -0.000362734 -0.000196399 0.001848905 16 1 -0.000362908 0.000197680 0.001851453 17 16 0.005779900 -0.000008770 -0.014617880 18 8 0.003195771 0.000009730 -0.006164277 19 8 0.004789593 -0.000017898 -0.008370829 ------------------------------------------------------------------- Cartesian Forces: Max 0.014617880 RMS 0.003692737 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003451534 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88387 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702896 -0.711955 -0.566113 2 6 0 0.702919 0.711612 -0.566531 3 6 0 1.819332 1.413111 -0.117731 4 6 0 2.911770 0.698456 0.397249 5 6 0 2.911681 -0.698378 0.397789 6 6 0 1.819196 -1.413272 -0.116753 7 6 0 -0.676454 -1.264447 -0.737507 8 6 0 -0.676433 1.264100 -0.738147 9 1 0 1.823814 2.501096 -0.110159 10 1 0 3.757114 1.241968 0.817994 11 1 0 3.756927 -1.241679 0.819002 12 1 0 1.823555 -2.501251 -0.108435 13 1 0 -0.991311 -1.305459 -1.797340 14 1 0 -0.991284 1.304711 -1.797988 15 1 0 -0.790505 2.296326 -0.378292 16 1 0 -0.790635 -2.296521 -0.377271 17 16 0 -1.621997 0.000079 0.169363 18 8 0 -3.014445 -0.000352 -0.209424 19 8 0 -1.360532 0.000826 1.591955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423567 0.000000 3 C 2.442004 1.392803 0.000000 4 C 2.792213 2.409993 1.403338 0.000000 5 C 2.409984 2.792242 2.432566 1.396835 0.000000 6 C 1.392802 2.442029 2.826383 2.432552 1.403335 7 C 1.495736 2.415929 3.712464 4.244527 3.805791 8 C 2.415975 1.495763 2.576036 3.805822 4.244553 9 H 3.433373 2.160308 1.088020 2.165784 3.417323 10 H 3.880956 3.395039 2.158673 1.089513 2.157840 11 H 3.395034 3.880981 3.417551 2.157844 1.089512 12 H 2.160307 3.433390 3.914376 3.417317 2.165786 13 H 2.176810 2.907556 4.255751 4.905704 4.518903 14 H 2.907697 2.176827 3.276366 4.518898 4.905806 15 H 3.363819 2.185650 2.767527 4.106275 4.824597 16 H 2.185668 3.363836 4.543200 4.824684 4.106327 17 S 2.540284 2.540287 3.731197 4.592898 4.592849 18 O 3.801608 3.801739 5.037031 5.998034 5.997909 19 O 3.069699 3.069546 3.876740 4.490721 4.490738 6 7 8 9 10 6 C 0.000000 7 C 2.575996 0.000000 8 C 3.712494 2.528547 0.000000 9 H 3.914376 4.563356 2.859329 0.000000 10 H 3.417539 5.325244 4.698766 2.486869 0.000000 11 H 2.158676 4.698734 5.325253 4.313772 2.483647 12 H 1.088020 2.859276 4.563370 5.002347 4.313770 13 H 3.276423 1.106374 2.797082 5.026068 5.989732 14 H 4.255911 2.797197 1.106365 3.493548 5.421677 15 H 4.543133 3.580663 1.099090 2.635999 4.819088 16 H 2.767530 1.099084 3.580684 5.470267 5.884861 17 S 3.731117 1.820848 1.820828 4.266947 5.558583 18 O 5.036767 2.709799 2.710108 5.447554 6.960816 19 O 3.876859 2.737749 2.737377 4.391880 5.322570 11 12 13 14 15 11 H 0.000000 12 H 2.486883 0.000000 13 H 5.421722 3.493678 0.000000 14 H 5.989845 5.026256 2.610170 0.000000 15 H 5.884737 5.470181 3.876451 1.743315 0.000000 16 H 4.819137 2.635940 1.743293 3.876541 4.592847 17 S 5.558491 4.266808 2.443381 2.443426 2.502810 18 O 6.960605 5.447104 2.884069 2.884425 3.201431 19 O 5.322562 4.392053 3.651031 3.650778 3.078333 16 17 18 19 16 H 0.000000 17 S 2.502867 0.000000 18 O 3.200921 1.443049 0.000000 19 O 3.079032 1.446421 2.445485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489729 0.7449292 0.6800457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4511472278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786690820585E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 -0.002538274 -0.000231788 0.006336731 2 6 -0.002536903 0.000237777 0.006331240 3 6 -0.000613018 0.000439244 -0.000352757 4 6 0.000772647 -0.000103093 -0.003572088 5 6 0.000775648 0.000102791 -0.003576917 6 6 -0.000610980 -0.000437711 -0.000354895 7 6 -0.002095486 -0.002681376 0.007932273 8 6 -0.002091904 0.002685392 0.007913636 9 1 0.000035115 0.000032893 -0.000197316 10 1 0.000176153 -0.000010905 -0.000526057 11 1 0.000176728 0.000010755 -0.000527064 12 1 0.000035444 -0.000032880 -0.000197735 13 1 0.000111630 -0.001250527 0.000712867 14 1 0.000111979 0.001249670 0.000710734 15 1 -0.000166561 -0.000111241 0.001568009 16 1 -0.000166471 0.000112293 0.001570419 17 16 0.002437159 -0.000004565 -0.010880808 18 8 0.002009492 0.000009465 -0.006452038 19 8 0.004177602 -0.000016193 -0.006438233 ------------------------------------------------------------------- Cartesian Forces: Max 0.010880808 RMS 0.002987904 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004199359 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12769 # 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 0.698793 -0.712282 -0.555568 2 6 0 0.698818 0.711949 -0.555994 3 6 0 1.818425 1.413797 -0.118077 4 6 0 2.913380 0.698288 0.390949 5 6 0 2.913296 -0.698210 0.391480 6 6 0 1.818294 -1.413954 -0.117103 7 6 0 -0.679268 -1.269454 -0.724585 8 6 0 -0.679243 1.269112 -0.725256 9 1 0 1.824509 2.501764 -0.113715 10 1 0 3.761287 1.241750 0.806646 11 1 0 3.761112 -1.241465 0.807633 12 1 0 1.824257 -2.501918 -0.111999 13 1 0 -0.989084 -1.330608 -1.784816 14 1 0 -0.989051 1.329838 -1.785503 15 1 0 -0.792687 2.295798 -0.347249 16 1 0 -0.792814 -2.295975 -0.346176 17 16 0 -1.621176 0.000077 0.163067 18 8 0 -3.012389 -0.000340 -0.218117 19 8 0 -1.355539 0.000805 1.584420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424231 0.000000 3 C 2.442373 1.392078 0.000000 4 C 2.791057 2.408562 1.403562 0.000000 5 C 2.408552 2.791088 2.432892 1.396498 0.000000 6 C 1.392077 2.442399 2.827751 2.432878 1.403558 7 C 1.496014 2.419401 3.715664 4.245415 3.805055 8 C 2.419442 1.496039 2.574479 3.805088 4.245444 9 H 3.434030 2.160145 1.087993 2.166299 3.417677 10 H 3.879786 3.393552 2.158570 1.089542 2.157521 11 H 3.393546 3.879813 3.417804 2.157525 1.089541 12 H 2.160144 3.434048 3.915724 3.417670 2.166301 13 H 2.177684 2.920797 4.265195 4.907097 4.512734 14 H 2.920927 2.177701 3.266387 4.512734 4.907194 15 H 3.363993 2.185575 2.765565 4.102670 4.821215 16 H 2.185593 3.364015 4.542357 4.821290 4.102711 17 S 2.531037 2.531044 3.729410 4.593651 4.593606 18 O 3.793891 3.794019 5.034537 5.997815 5.997698 19 O 3.050954 3.050817 3.868991 4.487152 4.487169 6 7 8 9 10 6 C 0.000000 7 C 2.574438 0.000000 8 C 3.715694 2.538566 0.000000 9 H 3.915724 4.567729 2.856954 0.000000 10 H 3.417792 5.326288 4.697422 2.487129 0.000000 11 H 2.158572 4.697388 5.326302 4.314055 2.483215 12 H 1.087993 2.856898 4.567742 5.003682 4.314052 13 H 3.266433 1.106262 2.824396 5.039440 5.991555 14 H 4.265342 2.824506 1.106252 3.476263 5.412274 15 H 4.542295 3.586958 1.099928 2.635654 4.814682 16 H 2.765559 1.099923 3.586983 5.470166 5.880845 17 S 3.729334 1.812961 1.812955 4.267059 5.561192 18 O 5.034283 2.703815 2.704121 5.446743 6.962444 19 O 3.869100 2.720736 2.720401 4.387615 5.322292 11 12 13 14 15 11 H 0.000000 12 H 2.487142 0.000000 13 H 5.412311 3.476374 0.000000 14 H 5.991661 5.039611 2.660446 0.000000 15 H 5.880737 5.470084 3.905892 1.743621 0.000000 16 H 4.814718 2.635585 1.743600 3.905982 4.591773 17 S 5.561108 4.266925 2.442234 2.442289 2.493422 18 O 6.962247 5.446311 2.884081 2.884437 3.196248 19 O 5.322288 4.387775 3.641250 3.641020 3.052071 16 17 18 19 16 H 0.000000 17 S 2.493465 0.000000 18 O 3.195756 1.442489 0.000000 19 O 3.052714 1.445963 2.448325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591568 0.7468553 0.6798985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6424760282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801403508499E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.75D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 -0.002041268 -0.000173935 0.005483369 2 6 -0.002040465 0.000178590 0.005478956 3 6 -0.000409016 0.000307966 -0.000058483 4 6 0.001010466 -0.000064574 -0.003470421 5 6 0.001013288 0.000064418 -0.003474675 6 6 -0.000406855 -0.000306407 -0.000060222 7 6 -0.001179285 -0.002927146 0.006503725 8 6 -0.001177522 0.002928376 0.006488281 9 1 0.000027727 0.000021694 -0.000138083 10 1 0.000203639 -0.000013027 -0.000539510 11 1 0.000204166 0.000012893 -0.000540412 12 1 0.000028048 -0.000021651 -0.000138402 13 1 0.000136579 -0.001106406 0.000629654 14 1 0.000136771 0.001105350 0.000627716 15 1 -0.000048673 -0.000074569 0.001310792 16 1 -0.000048418 0.000075480 0.001313005 17 16 0.000216769 -0.000001932 -0.008104064 18 8 0.001134508 0.000009354 -0.006449884 19 8 0.003239542 -0.000014473 -0.004861343 ------------------------------------------------------------------- Cartesian Forces: Max 0.008104064 RMS 0.002476824 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005020909 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37167 # 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 0.695010 -0.712556 -0.544929 2 6 0 0.695037 0.712231 -0.545364 3 6 0 1.817798 1.414346 -0.117963 4 6 0 2.915783 0.698152 0.383800 5 6 0 2.915705 -0.698074 0.384324 6 6 0 1.817671 -1.414500 -0.116992 7 6 0 -0.681091 -1.275269 -0.712020 8 6 0 -0.681063 1.274928 -0.712720 9 1 0 1.825158 2.502290 -0.116379 10 1 0 3.766814 1.241509 0.793261 11 1 0 3.766653 -1.241227 0.794228 12 1 0 1.824914 -2.502443 -0.114669 13 1 0 -0.986086 -1.356168 -1.772066 14 1 0 -0.986047 1.355370 -1.772794 15 1 0 -0.793149 2.295778 -0.316780 16 1 0 -0.793270 -2.295939 -0.315652 17 16 0 -1.621592 0.000076 0.157557 18 8 0 -3.011109 -0.000325 -0.228118 19 8 0 -1.351352 0.000784 1.577788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424788 0.000000 3 C 2.442676 1.391484 0.000000 4 C 2.790066 2.407334 1.403663 0.000000 5 C 2.407324 2.790098 2.433107 1.396226 0.000000 6 C 1.391483 2.442703 2.828846 2.433092 1.403660 7 C 1.496068 2.423151 3.719056 4.246494 3.804217 8 C 2.423185 1.496090 2.572446 3.804252 4.246526 9 H 3.434549 2.159979 1.087970 2.166692 3.417942 10 H 3.878803 3.392325 2.158441 1.089564 2.157221 11 H 3.392319 3.878831 3.417922 2.157225 1.089564 12 H 2.159978 3.434568 3.916797 3.417934 2.166695 13 H 2.178574 2.934152 4.274759 4.908418 4.506337 14 H 2.934267 2.178590 3.256301 4.506342 4.908509 15 H 3.364037 2.185079 2.762878 4.098707 4.817707 16 H 2.185096 3.364062 4.541251 4.817767 4.098735 17 S 2.523484 2.523496 3.729004 4.596332 4.596291 18 O 3.787210 3.787334 5.033067 5.999197 5.999088 19 O 3.033543 3.033421 3.862284 4.485574 4.485592 6 7 8 9 10 6 C 0.000000 7 C 2.572403 0.000000 8 C 3.719084 2.550197 0.000000 9 H 3.916797 4.572310 2.853627 0.000000 10 H 3.417909 5.327655 4.696032 2.487377 0.000000 11 H 2.158443 4.695995 5.327674 4.314223 2.482736 12 H 1.087970 2.853567 4.572321 5.004733 4.314220 13 H 3.256336 1.106013 2.852703 5.052928 5.993237 14 H 4.274891 2.852806 1.106003 3.458614 5.402527 15 H 4.541196 3.594600 1.100667 2.634073 4.810088 16 H 2.762863 1.100663 3.594627 5.469814 5.876869 17 S 3.728931 1.807542 1.807546 4.268044 5.565985 18 O 5.032828 2.699745 2.700041 5.446562 6.966033 19 O 3.862385 2.705694 2.705395 4.383828 5.324520 11 12 13 14 15 11 H 0.000000 12 H 2.487390 0.000000 13 H 5.402555 3.458704 0.000000 14 H 5.993336 5.053079 2.711537 0.000000 15 H 5.876780 5.469738 3.935961 1.744006 0.000000 16 H 4.810109 2.633994 1.743987 3.936049 4.591717 17 S 5.565911 4.267916 2.442685 2.442743 2.486275 18 O 6.965851 5.446153 2.884927 2.885274 3.193634 19 O 5.324522 4.383974 3.632666 3.632459 3.027867 16 17 18 19 16 H 0.000000 17 S 2.486308 0.000000 18 O 3.193167 1.442048 0.000000 19 O 3.028450 1.445713 2.452772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680724 0.7483046 0.6793732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7814693750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813951160437E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-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 -0.001562868 -0.000128572 0.004693975 2 6 -0.001562519 0.000131924 0.004690546 3 6 -0.000196463 0.000193190 0.000148028 4 6 0.001254641 -0.000041497 -0.003344843 5 6 0.001257281 0.000041527 -0.003348460 6 6 -0.000194109 -0.000191718 0.000146598 7 6 -0.000654591 -0.002690716 0.005440172 8 6 -0.000653862 0.002690353 0.005427392 9 1 0.000022425 0.000012941 -0.000078401 10 1 0.000221009 -0.000012772 -0.000536334 11 1 0.000221482 0.000012677 -0.000537110 12 1 0.000022764 -0.000012875 -0.000078640 13 1 0.000144441 -0.000937342 0.000556850 14 1 0.000144523 0.000936225 0.000555105 15 1 0.000008395 -0.000066513 0.001085493 16 1 0.000008719 0.000067333 0.001087466 17 16 -0.001123568 -0.000000645 -0.006069419 18 8 0.000559182 0.000009268 -0.006223470 19 8 0.002083118 -0.000012788 -0.003614946 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223470 RMS 0.002090563 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005774284 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61571 # 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 0.691704 -0.712782 -0.534322 2 6 0 0.691732 0.712464 -0.534764 3 6 0 1.817572 1.414741 -0.117430 4 6 0 2.919151 0.698035 0.375780 5 6 0 2.919079 -0.697957 0.376295 6 6 0 1.817452 -1.414892 -0.116462 7 6 0 -0.682240 -1.281173 -0.699656 8 6 0 -0.682211 1.280830 -0.700385 9 1 0 1.825803 2.502665 -0.117866 10 1 0 3.773730 1.241293 0.777959 11 1 0 3.773583 -1.241014 0.778906 12 1 0 1.825570 -2.502817 -0.116162 13 1 0 -0.982522 -1.381026 -1.759119 14 1 0 -0.982480 1.380194 -1.759888 15 1 0 -0.792622 2.295753 -0.287289 16 1 0 -0.792733 -2.295897 -0.286104 17 16 0 -1.623008 0.000076 0.152743 18 8 0 -3.010443 -0.000308 -0.239230 19 8 0 -1.348699 0.000762 1.572094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425245 0.000000 3 C 2.442893 1.390999 0.000000 4 C 2.789302 2.406386 1.403709 0.000000 5 C 2.406375 2.789335 2.433223 1.395992 0.000000 6 C 1.390997 2.442921 2.829632 2.433208 1.403705 7 C 1.496037 2.426844 3.722365 4.247804 3.803592 8 C 2.426872 1.496058 2.570348 3.803629 4.247839 9 H 3.434925 2.159802 1.087956 2.166976 3.418103 10 H 3.878063 3.391404 2.158324 1.089580 2.156955 11 H 3.391397 3.878093 3.417956 2.156959 1.089579 12 H 2.159800 3.434945 3.917566 3.418096 2.166978 13 H 2.179384 2.947010 4.283921 4.909515 4.499896 14 H 2.947110 2.179399 3.246407 4.499905 4.909599 15 H 3.363856 2.184343 2.760099 4.095073 4.814495 16 H 2.184358 3.363882 4.539931 4.814541 4.095087 17 S 2.517562 2.517575 3.729861 4.600881 4.600846 18 O 3.781612 3.781729 5.032586 6.002166 6.002067 19 O 3.018174 3.018067 3.857344 4.486859 4.486878 6 7 8 9 10 6 C 0.000000 7 C 2.570302 0.000000 8 C 3.722391 2.562003 0.000000 9 H 3.917566 4.576701 2.849973 0.000000 10 H 3.417943 5.329339 4.694942 2.487565 0.000000 11 H 2.158325 4.694903 5.329362 4.314299 2.482307 12 H 1.087955 2.849911 4.576709 5.005482 4.314295 13 H 3.246432 1.105713 2.880379 5.065912 5.994603 14 H 4.284037 2.880471 1.105704 3.441313 5.392727 15 H 4.539884 3.602308 1.101320 2.632046 4.806060 16 H 2.760075 1.101317 3.602335 5.469116 5.873375 17 S 3.729795 1.803670 1.803679 4.269717 5.572818 18 O 5.032363 2.696874 2.697154 5.446915 6.971460 19 O 3.857435 2.692280 2.692015 4.380976 5.329996 11 12 13 14 15 11 H 0.000000 12 H 2.487579 0.000000 13 H 5.392746 3.441381 0.000000 14 H 5.994693 5.066040 2.761220 0.000000 15 H 5.873305 5.469047 3.964977 1.744374 0.000000 16 H 4.806066 2.631959 1.744357 3.965058 4.591650 17 S 5.572753 4.269598 2.443948 2.444005 2.480585 18 O 6.971295 5.446532 2.885984 2.886315 3.192637 19 O 5.330002 4.381107 3.624969 3.624783 3.005580 16 17 18 19 16 H 0.000000 17 S 2.480611 0.000000 18 O 3.192203 1.441741 0.000000 19 O 3.006100 1.445615 2.458107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763234 0.7492226 0.6784813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8760972590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000256 0.000000 0.000565 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824704625895E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 -0.001136660 -0.000095689 0.004009314 2 6 -0.001136624 0.000097894 0.004006672 3 6 0.000008277 0.000101842 0.000274984 4 6 0.001465707 -0.000027306 -0.003210489 5 6 0.001468139 0.000027516 -0.003213477 6 6 0.000010783 -0.000100518 0.000273794 7 6 -0.000353252 -0.002245455 0.004613038 8 6 -0.000353004 0.002244284 0.004602461 9 1 0.000020767 0.000006621 -0.000027722 10 1 0.000229195 -0.000011577 -0.000522241 11 1 0.000229609 0.000011533 -0.000522888 12 1 0.000021132 -0.000006540 -0.000027905 13 1 0.000140811 -0.000766081 0.000490372 14 1 0.000140829 0.000765010 0.000488819 15 1 0.000029463 -0.000069071 0.000892034 16 1 0.000029787 0.000069812 0.000893743 17 16 -0.001866229 -0.000000202 -0.004546747 18 8 0.000218246 0.000009086 -0.005858242 19 8 0.000833022 -0.000011157 -0.002615521 ------------------------------------------------------------------- Cartesian Forces: Max 0.005858242 RMS 0.001790034 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348591 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85974 # 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 0.688986 -0.712964 -0.523813 2 6 0 0.689013 0.712651 -0.524261 3 6 0 1.817854 1.414985 -0.116560 4 6 0 2.923571 0.697930 0.366881 5 6 0 2.923506 -0.697851 0.367388 6 6 0 1.817741 -1.415132 -0.115595 7 6 0 -0.682900 -1.286684 -0.687462 8 6 0 -0.682871 1.286338 -0.688218 9 1 0 1.826548 2.502899 -0.118122 10 1 0 3.781998 1.241129 0.760888 11 1 0 3.781865 -1.240852 0.761816 12 1 0 1.826328 -2.503049 -0.116424 13 1 0 -0.978561 -1.404278 -1.746098 14 1 0 -0.978517 1.403410 -1.746908 15 1 0 -0.791618 2.295439 -0.259193 16 1 0 -0.791720 -2.295568 -0.257952 17 16 0 -1.625216 0.000075 0.148591 18 8 0 -3.010213 -0.000289 -0.251241 19 8 0 -1.348278 0.000739 1.567423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425615 0.000000 3 C 2.443024 1.390603 0.000000 4 C 2.788786 2.405744 1.403742 0.000000 5 C 2.405732 2.788820 2.433258 1.395781 0.000000 6 C 1.390600 2.443051 2.830117 2.433244 1.403738 7 C 1.495997 2.430251 3.725415 4.249349 3.803366 8 C 2.430274 1.496016 2.568456 3.803404 4.249384 9 H 3.435173 2.159612 1.087951 2.167165 3.418163 10 H 3.877585 3.390790 2.158241 1.089589 2.156733 11 H 3.390783 3.877616 3.417945 2.156737 1.089589 12 H 2.159610 3.435192 3.918042 3.418156 2.167167 13 H 2.180048 2.958898 4.292270 4.910254 4.493550 14 H 2.958981 2.180062 3.236953 4.493562 4.910329 15 H 3.363436 2.183517 2.757696 4.092265 4.811916 16 H 2.183530 3.363461 4.538509 4.811947 4.092267 17 S 2.513181 2.513195 3.731890 4.607181 4.607151 18 O 3.777072 3.777181 5.033028 6.006611 6.006523 19 O 3.005508 3.005414 3.854903 4.491778 4.491797 6 7 8 9 10 6 C 0.000000 7 C 2.568411 0.000000 8 C 3.725439 2.573023 0.000000 9 H 3.918042 4.580657 2.846439 0.000000 10 H 3.417931 5.331311 4.694359 2.487671 0.000000 11 H 2.158242 4.694319 5.331337 4.314305 2.481981 12 H 1.087951 2.846374 4.580664 5.005948 4.314301 13 H 3.236968 1.105421 2.906193 5.077892 5.995506 14 H 4.292368 2.906274 1.105412 3.424939 5.383111 15 H 4.538471 3.609272 1.101895 2.630159 4.803135 16 H 2.757665 1.101892 3.609298 5.468105 5.870703 17 S 3.731830 1.800748 1.800760 4.271995 5.581495 18 O 5.032824 2.694715 2.694973 5.447746 6.978514 19 O 3.854985 2.680427 2.680195 4.379656 5.339363 11 12 13 14 15 11 H 0.000000 12 H 2.487684 0.000000 13 H 5.383122 3.424987 0.000000 14 H 5.995586 5.077997 2.807689 0.000000 15 H 5.870653 5.468044 3.991709 1.744689 0.000000 16 H 4.803127 2.630066 1.744674 3.991782 4.591008 17 S 5.581440 4.271886 2.445448 2.445503 2.475857 18 O 6.978367 5.447394 2.886761 2.887071 3.192585 19 O 5.339374 4.379773 3.618036 3.617872 2.985305 16 17 18 19 16 H 0.000000 17 S 2.475878 0.000000 18 O 3.192188 1.441556 0.000000 19 O 2.985762 1.445607 2.463649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842422 0.7495715 0.6772376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9310823028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000306 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833991832345E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778075 -0.000072125 0.003443956 2 6 -0.000778216 0.000073410 0.003441888 3 6 0.000192623 0.000035575 0.000334833 4 6 0.001619788 -0.000017753 -0.003075076 5 6 0.001621982 0.000018114 -0.003077493 6 6 0.000195187 -0.000034425 0.000333844 7 6 -0.000163999 -0.001767630 0.003944784 8 6 -0.000163913 0.001766102 0.003936067 9 1 0.000023014 0.000002182 0.000008543 10 1 0.000229865 -0.000010396 -0.000502396 11 1 0.000230223 0.000010384 -0.000502925 12 1 0.000023399 -0.000002097 0.000008403 13 1 0.000131950 -0.000609365 0.000427652 14 1 0.000131934 0.000608398 0.000426298 15 1 0.000033824 -0.000070993 0.000729045 16 1 0.000034112 0.000071649 0.000730492 17 16 -0.002233413 -0.000000163 -0.003375763 18 8 0.000041216 0.000008723 -0.005433928 19 8 -0.000391500 -0.000009591 -0.001798224 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433928 RMS 0.001561012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006617405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10372 # 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 0.686921 -0.713108 -0.513473 2 6 0 0.686947 0.712799 -0.513928 3 6 0 1.818712 1.415097 -0.115471 4 6 0 2.929003 0.697833 0.357179 5 6 0 2.928945 -0.697753 0.357680 6 6 0 1.818607 -1.415242 -0.114510 7 6 0 -0.683147 -1.291525 -0.675533 8 6 0 -0.683118 1.291174 -0.676316 9 1 0 1.827527 2.503015 -0.117332 10 1 0 3.791459 1.241025 0.742313 11 1 0 3.791340 -1.240748 0.743223 12 1 0 1.827321 -2.503161 -0.115638 13 1 0 -0.974316 -1.425230 -1.733241 14 1 0 -0.974270 1.424326 -1.734091 15 1 0 -0.790421 2.294767 -0.232970 16 1 0 -0.790513 -2.294881 -0.231673 17 16 0 -1.628020 0.000075 0.145112 18 8 0 -3.010247 -0.000269 -0.263894 19 8 0 -1.350621 0.000718 1.563890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425907 0.000000 3 C 2.443075 1.390282 0.000000 4 C 2.788498 2.405383 1.403785 0.000000 5 C 2.405372 2.788531 2.433233 1.395586 0.000000 6 C 1.390279 2.443101 2.830339 2.433219 1.403781 7 C 1.495967 2.433226 3.728106 4.251079 3.803591 8 C 2.433243 1.495984 2.566917 3.803628 4.251115 9 H 3.435311 2.159418 1.087955 2.167278 3.418139 10 H 3.877343 3.390450 2.158199 1.089594 2.156556 11 H 3.390443 3.877374 3.417913 2.156560 1.089593 12 H 2.159415 3.435329 3.918268 3.418132 2.167280 13 H 2.180519 2.969459 4.299494 4.910515 4.487384 14 H 2.969526 2.180530 3.228121 4.487398 4.910581 15 H 3.362817 2.182700 2.755939 4.090549 4.810169 16 H 2.182711 3.362840 4.537125 4.810186 4.090540 17 S 2.510242 2.510255 3.734991 4.615008 4.614984 18 O 3.773524 3.773623 5.034297 6.012302 6.012224 19 O 2.996091 2.996009 3.855567 4.500812 4.500832 6 7 8 9 10 6 C 0.000000 7 C 2.566872 0.000000 8 C 3.728129 2.582699 0.000000 9 H 3.918268 4.584060 2.843301 0.000000 10 H 3.417900 5.333497 4.694343 2.487697 0.000000 11 H 2.158200 4.694303 5.333526 4.314265 2.481774 12 H 1.087955 2.843237 4.584064 5.006177 4.314261 13 H 3.228129 1.105171 2.929290 5.088477 5.995823 14 H 4.299575 2.929358 1.105163 3.409919 5.373857 15 H 4.537094 3.615088 1.102392 2.628762 4.801580 16 H 2.755903 1.102390 3.615111 5.466902 5.869050 17 S 3.734939 1.798464 1.798477 4.274855 5.591722 18 O 5.034114 2.692988 2.693222 5.449034 6.986878 19 O 3.855642 2.670286 2.670086 4.380482 5.352974 11 12 13 14 15 11 H 0.000000 12 H 2.487709 0.000000 13 H 5.373861 3.409948 0.000000 14 H 5.995894 5.088561 2.849556 0.000000 15 H 5.869016 5.466851 4.015347 1.744944 0.000000 16 H 4.801562 2.628669 1.744931 4.015410 4.589648 17 S 5.591676 4.274759 2.446842 2.446892 2.471868 18 O 6.986749 5.448717 2.886955 2.887239 3.193082 19 O 5.352989 4.380587 3.611926 3.611783 2.967354 16 17 18 19 16 H 0.000000 17 S 2.471883 0.000000 18 O 3.192726 1.441471 0.000000 19 O 2.967750 1.445643 2.468837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918928 0.7493428 0.6756728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9489043330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842139029314E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-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 -0.000490579 -0.000054569 0.002994326 2 6 -0.000490807 0.000055182 0.002992675 3 6 0.000348479 -0.000007734 0.000341999 4 6 0.001710274 -0.000010606 -0.002942072 5 6 0.001712204 0.000011047 -0.002944004 6 6 0.000350991 0.000008695 0.000341202 7 6 -0.000030686 -0.001344022 0.003403601 8 6 -0.000030629 0.001342398 0.003396468 9 1 0.000028206 -0.000000883 0.000029601 10 1 0.000224986 -0.000009574 -0.000480154 11 1 0.000225291 0.000009586 -0.000480577 12 1 0.000028593 0.000000966 0.000029495 13 1 0.000121736 -0.000476713 0.000369156 14 1 0.000121708 0.000475879 0.000368006 15 1 0.000032339 -0.000068109 0.000596115 16 1 0.000032576 0.000068667 0.000597312 17 16 -0.002376241 -0.000000232 -0.002464384 18 8 -0.000028316 0.000008142 -0.005013852 19 8 -0.001490126 -0.000008121 -0.001134912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013852 RMS 0.001396810 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006467172 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34766 # 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 0.685521 -0.713216 -0.503391 2 6 0 0.685547 0.712908 -0.503851 3 6 0 1.820157 1.415111 -0.114311 4 6 0 2.935272 0.697745 0.346854 5 6 0 2.935220 -0.697663 0.347348 6 6 0 1.820060 -1.415252 -0.113352 7 6 0 -0.683017 -1.295577 -0.664011 8 6 0 -0.682988 1.295222 -0.664817 9 1 0 1.828855 2.503041 -0.115845 10 1 0 3.801814 1.240973 0.722650 11 1 0 3.801709 -1.240697 0.723546 12 1 0 1.828666 -2.503184 -0.114155 13 1 0 -0.969880 -1.443482 -1.720809 14 1 0 -0.969833 1.442542 -1.721695 15 1 0 -0.789156 2.293794 -0.208995 16 1 0 -0.789240 -2.293894 -0.207647 17 16 0 -1.631233 0.000075 0.142318 18 8 0 -3.010386 -0.000248 -0.276907 19 8 0 -1.355932 0.000698 1.561554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426124 0.000000 3 C 2.443063 1.390025 0.000000 4 C 2.788388 2.405243 1.403841 0.000000 5 C 2.405233 2.788419 2.433169 1.395409 0.000000 6 C 1.390023 2.443088 2.830364 2.433155 1.403837 7 C 1.495942 2.435700 3.730400 4.252905 3.804207 8 C 2.435713 1.495957 2.565768 3.804243 4.252940 9 H 3.435362 2.159231 1.087966 2.167336 3.418055 10 H 3.877282 3.390322 2.158193 1.089594 2.156421 11 H 3.390315 3.877311 3.417875 2.156425 1.089593 12 H 2.159228 3.435379 3.918304 3.418048 2.167337 13 H 2.180768 2.978497 4.305426 4.910224 4.481443 14 H 2.978550 2.180778 3.220012 4.481458 4.910281 15 H 3.362061 2.181946 2.754916 4.089952 4.809294 16 H 2.181955 3.362081 4.535899 4.809300 4.089936 17 S 2.508600 2.508612 3.739021 4.624019 4.624000 18 O 3.770856 3.770944 5.036251 6.018898 6.018830 19 O 2.990184 2.990112 3.859615 4.513956 4.513977 6 7 8 9 10 6 C 0.000000 7 C 2.565725 0.000000 8 C 3.730420 2.590799 0.000000 9 H 3.918304 4.586882 2.840696 0.000000 10 H 3.417862 5.335788 4.694834 2.487661 0.000000 11 H 2.158194 4.694795 5.335817 4.314198 2.481671 12 H 1.087966 2.840635 4.586885 5.006225 4.314194 13 H 3.220013 1.104983 2.949224 5.097438 5.995487 14 H 4.305492 2.949281 1.104976 3.396478 5.365079 15 H 4.535877 3.619653 1.102811 2.628011 4.801396 16 H 2.754878 1.102809 3.619675 5.465660 5.868434 17 S 3.738977 1.796662 1.796675 4.278282 5.603090 18 O 5.036090 2.691538 2.691746 5.450748 6.996129 19 O 3.859683 2.662007 2.661836 4.383863 5.370697 11 12 13 14 15 11 H 0.000000 12 H 2.487673 0.000000 13 H 5.365078 3.396493 0.000000 14 H 5.995548 5.097503 2.886025 0.000000 15 H 5.868416 5.465618 4.035526 1.745145 0.000000 16 H 4.801371 2.627922 1.745133 4.035580 4.587688 17 S 5.603053 4.278199 2.447956 2.448000 2.468534 18 O 6.996018 5.450468 2.886424 2.886678 3.193917 19 O 5.370715 4.383958 3.606743 3.606620 2.952011 16 17 18 19 16 H 0.000000 17 S 2.468546 0.000000 18 O 3.193603 1.441462 0.000000 19 O 2.952349 1.445691 2.473289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991888 0.7485767 0.6738427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9325702848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000378 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849454580505E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-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 -0.000270118 -0.000040793 0.002645371 2 6 -0.000270374 0.000040970 0.002644020 3 6 0.000472105 -0.000032823 0.000312482 4 6 0.001744301 -0.000004925 -0.002813647 5 6 0.001745974 0.000005366 -0.002815177 6 6 0.000474459 0.000033604 0.000311867 7 6 0.000068701 -0.001004311 0.002977742 8 6 0.000068784 0.001002772 0.002971951 9 1 0.000034751 -0.000002875 0.000038130 10 1 0.000216650 -0.000009036 -0.000457243 11 1 0.000216908 0.000009057 -0.000457580 12 1 0.000035129 0.000002950 0.000038054 13 1 0.000111912 -0.000371492 0.000317516 14 1 0.000111884 0.000370785 0.000316563 15 1 0.000029771 -0.000061271 0.000492311 16 1 0.000029957 0.000061731 0.000493297 17 16 -0.002392764 -0.000000300 -0.001760062 18 8 -0.000031527 0.000007382 -0.004639388 19 8 -0.002396502 -0.000006790 -0.000616206 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639388 RMS 0.001287081 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005927538 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59163 # 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 0.684734 -0.713290 -0.493643 2 6 0 0.684758 0.712982 -0.494108 3 6 0 1.822133 1.415060 -0.113217 4 6 0 2.942124 0.697668 0.336137 5 6 0 2.942078 -0.697584 0.336626 6 6 0 1.822045 -1.415198 -0.112259 7 6 0 -0.682550 -1.298859 -0.652984 8 6 0 -0.682521 1.298498 -0.653810 9 1 0 1.830587 2.503006 -0.114056 10 1 0 3.812698 1.240960 0.702391 11 1 0 3.812606 -1.240684 0.703273 12 1 0 1.830415 -2.503146 -0.112369 13 1 0 -0.965349 -1.459018 -1.708966 14 1 0 -0.965302 1.458047 -1.709884 15 1 0 -0.787865 2.292621 -0.187356 16 1 0 -0.787942 -2.292709 -0.185963 17 16 0 -1.634685 0.000075 0.140181 18 8 0 -3.010499 -0.000228 -0.290033 19 8 0 -1.364021 0.000680 1.560349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426272 0.000000 3 C 2.443005 1.389825 0.000000 4 C 2.788395 2.405253 1.403905 0.000000 5 C 2.405243 2.788424 2.433084 1.395252 0.000000 6 C 1.389823 2.443027 2.830258 2.433072 1.403902 7 C 1.495910 2.437679 3.732310 4.254732 3.805100 8 C 2.437689 1.495923 2.564979 3.805134 4.254765 9 H 3.435350 2.159063 1.087980 2.167357 3.417939 10 H 3.877338 3.390336 2.158211 1.089591 2.156320 11 H 3.390330 3.877365 3.417837 2.156324 1.089590 12 H 2.159060 3.435365 3.918214 3.417932 2.167358 13 H 2.180801 2.986021 4.310081 4.909388 4.475736 14 H 2.986061 2.180809 3.212629 4.475752 4.909436 15 H 3.361229 2.181279 2.754578 4.090323 4.809195 16 H 2.181286 3.361247 4.534902 4.809193 4.090302 17 S 2.508052 2.508062 3.743792 4.633812 4.633797 18 O 3.768907 3.768984 5.038713 6.026016 6.025958 19 O 2.987647 2.987585 3.866894 4.530714 4.530735 6 7 8 9 10 6 C 0.000000 7 C 2.564940 0.000000 8 C 3.732329 2.597358 0.000000 9 H 3.918214 4.589170 2.838642 0.000000 10 H 3.417825 5.338069 4.695699 2.487591 0.000000 11 H 2.158212 4.695662 5.338097 4.314121 2.481644 12 H 1.087980 2.838585 4.589173 5.006152 4.314117 13 H 3.212625 1.104864 2.966015 5.104766 5.994519 14 H 4.310133 2.966061 1.104858 3.384612 5.356816 15 H 4.534887 3.623070 1.103158 2.627913 4.802377 16 H 2.754540 1.103156 3.623088 5.464499 5.868720 17 S 3.743756 1.795244 1.795256 4.282221 5.615146 18 O 5.038574 2.690265 2.690447 5.452822 7.005817 19 O 3.866956 2.655569 2.655424 4.389851 5.391921 11 12 13 14 15 11 H 0.000000 12 H 2.487602 0.000000 13 H 5.356811 3.384616 0.000000 14 H 5.994570 5.104815 2.917066 0.000000 15 H 5.868713 5.464467 4.052357 1.745305 0.000000 16 H 4.802347 2.627831 1.745294 4.052402 4.585331 17 S 5.615116 4.282151 2.448735 2.448774 2.465797 18 O 7.005722 5.452579 2.885148 2.885372 3.194965 19 O 5.391941 4.389938 3.602510 3.602405 2.939290 16 17 18 19 16 H 0.000000 17 S 2.465806 0.000000 18 O 3.194693 1.441509 0.000000 19 O 2.939576 1.445731 2.476853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060270 0.7473611 0.6718213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8871072054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856193912054E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000107623 -0.000029886 0.002376896 2 6 -0.000107877 0.000029825 0.002375768 3 6 0.000563539 -0.000045487 0.000261799 4 6 0.001736023 -0.000000711 -0.002691579 5 6 0.001737444 0.000001079 -0.002692781 6 6 0.000565673 0.000046104 0.000261360 7 6 0.000142134 -0.000748776 0.002655135 8 6 0.000142243 0.000747425 0.002650451 9 1 0.000041178 -0.000004001 0.000038233 10 1 0.000206672 -0.000008578 -0.000434628 11 1 0.000206889 0.000008593 -0.000434897 12 1 0.000041528 0.000004065 0.000038184 13 1 0.000103086 -0.000292389 0.000275338 14 1 0.000103062 0.000291807 0.000274561 15 1 0.000027777 -0.000053284 0.000414669 16 1 0.000027917 0.000053657 0.000415473 17 16 -0.002344032 -0.000000318 -0.001224580 18 8 0.000002562 0.000006503 -0.004328333 19 8 -0.003088194 -0.000005628 -0.000231069 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328333 RMS 0.001216437 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005216967 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83567 # 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 0.684461 -0.713333 -0.484268 2 6 0 0.684485 0.713024 -0.484737 3 6 0 1.824546 1.414970 -0.112285 4 6 0 2.949306 0.697601 0.325242 5 6 0 2.949265 -0.697516 0.325727 6 6 0 1.824466 -1.415107 -0.111329 7 6 0 -0.681802 -1.301476 -0.642442 8 6 0 -0.681773 1.301110 -0.643286 9 1 0 1.832715 2.502934 -0.112281 10 1 0 3.823777 1.240971 0.681957 11 1 0 3.823696 -1.240695 0.682828 12 1 0 1.832559 -2.503071 -0.110596 13 1 0 -0.960811 -1.472161 -1.697725 14 1 0 -0.960762 1.471162 -1.698672 15 1 0 -0.786547 2.291335 -0.167820 16 1 0 -0.786619 -2.291412 -0.166387 17 16 0 -1.638245 0.000074 0.138622 18 8 0 -3.010491 -0.000209 -0.303114 19 8 0 -1.374438 0.000664 1.560103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426357 0.000000 3 C 2.442915 1.389671 0.000000 4 C 2.788470 2.405353 1.403971 0.000000 5 C 2.405344 2.788496 2.432992 1.395118 0.000000 6 C 1.389670 2.442935 2.830077 2.432980 1.403968 7 C 1.495864 2.439226 3.733889 4.256486 3.806149 8 C 2.439234 1.495875 2.564480 3.806180 4.256516 9 H 3.435292 2.158920 1.087995 2.167356 3.417809 10 H 3.877459 3.390436 2.158245 1.089585 2.156248 11 H 3.390431 3.877483 3.417802 2.156251 1.089585 12 H 2.158917 3.435306 3.918050 3.417804 2.167358 13 H 2.180647 2.992219 4.313624 4.908083 4.470249 14 H 2.992249 2.180653 3.205888 4.470264 4.908123 15 H 3.360362 2.180697 2.754797 4.091418 4.809690 16 H 2.180702 3.360377 4.534135 4.809682 4.091395 17 S 2.508367 2.508376 3.749107 4.644029 4.644017 18 O 3.767497 3.767563 5.041500 6.033320 6.033272 19 O 2.988028 2.987974 3.876937 4.550315 4.550335 6 7 8 9 10 6 C 0.000000 7 C 2.564444 0.000000 8 C 3.733905 2.602586 0.000000 9 H 3.918050 4.591013 2.837075 0.000000 10 H 3.417791 5.340254 4.696793 2.487508 0.000000 11 H 2.158246 4.696760 5.340282 4.314044 2.481667 12 H 1.087995 2.837024 4.591015 5.006006 4.314040 13 H 3.205882 1.104809 2.980056 5.110655 5.993017 14 H 4.313664 2.980094 1.104804 3.374123 5.349037 15 H 4.534126 3.625538 1.103445 2.628382 4.804215 16 H 2.754762 1.103444 3.625554 5.463478 5.869683 17 S 3.749078 1.794123 1.794134 4.286587 5.627498 18 O 5.041381 2.689094 2.689252 5.455161 7.015562 19 O 3.876994 2.650758 2.650636 4.398188 5.415805 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 5.349030 3.374118 0.000000 14 H 5.993059 5.110690 2.943322 0.000000 15 H 5.869684 5.463454 4.066310 1.745435 0.000000 16 H 4.804184 2.628309 1.745426 4.066348 4.582748 17 S 5.627475 4.286529 2.449197 2.449230 2.463569 18 O 7.015483 5.454953 2.883187 2.883383 3.196154 19 O 5.415827 4.398267 3.599131 3.599042 2.928909 16 17 18 19 16 H 0.000000 17 S 2.463576 0.000000 18 O 3.195921 1.441592 0.000000 19 O 2.929149 1.445754 2.479567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123619 0.7458063 0.6696815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8189078633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862538726649E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 0.000008256 -0.000021245 0.002168643 2 6 0.000008024 0.000021094 0.002167697 3 6 0.000626356 -0.000050886 0.000202811 4 6 0.001699643 0.000002352 -0.002577338 5 6 0.001700837 -0.000002110 -0.002578273 6 6 0.000628238 0.000051360 0.000202530 7 6 0.000194320 -0.000564862 0.002418101 8 6 0.000194449 0.000563772 0.002414319 9 1 0.000046573 -0.000004512 0.000033697 10 1 0.000196210 -0.000008083 -0.000412966 11 1 0.000196392 0.000008085 -0.000413179 12 1 0.000046888 0.000004565 0.000033671 13 1 0.000095380 -0.000235300 0.000243382 14 1 0.000095360 0.000234827 0.000242754 15 1 0.000026685 -0.000046350 0.000358488 16 1 0.000026787 0.000046653 0.000359142 17 16 -0.002265615 -0.000000306 -0.000824791 18 8 0.000055456 0.000005584 -0.004079492 19 8 -0.003580238 -0.000004637 0.000040804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079492 RMS 0.001169431 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004577197 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07981 # 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 0.684593 -0.713349 -0.475256 2 6 0 0.684616 0.713040 -0.475729 3 6 0 1.827291 1.414860 -0.111565 4 6 0 2.956626 0.697545 0.314315 5 6 0 2.956590 -0.697460 0.314796 6 6 0 1.827219 -1.414995 -0.110610 7 6 0 -0.680836 -1.303570 -0.632303 8 6 0 -0.680806 1.303200 -0.633162 9 1 0 1.835184 2.502841 -0.110719 10 1 0 3.834814 1.240997 0.661628 11 1 0 3.834743 -1.240723 0.662491 12 1 0 1.835044 -2.502975 -0.109034 13 1 0 -0.956330 -1.483401 -1.686988 14 1 0 -0.956282 1.482379 -1.687959 15 1 0 -0.785191 2.289985 -0.149964 16 1 0 -0.785258 -2.290052 -0.148498 17 16 0 -1.641830 0.000074 0.137541 18 8 0 -3.010304 -0.000192 -0.316089 19 8 0 -1.386656 0.000650 1.560600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426389 0.000000 3 C 2.442806 1.389558 0.000000 4 C 2.788580 2.405502 1.404034 0.000000 5 C 2.405494 2.788603 2.432898 1.395005 0.000000 6 C 1.389557 2.442824 2.829855 2.432889 1.404031 7 C 1.495801 2.440428 3.735201 4.258131 3.807261 8 C 2.440435 1.495811 2.564192 3.807288 4.258158 9 H 3.435204 2.158802 1.088010 2.167343 3.417680 10 H 3.877611 3.390585 2.158288 1.089578 2.156197 11 H 3.390580 3.877633 3.417769 2.156200 1.089578 12 H 2.158800 3.435215 3.917844 3.417675 2.167344 13 H 2.180345 2.997367 4.316297 4.906421 4.464951 14 H 2.997389 2.180351 3.199664 4.464965 4.906453 15 H 3.359478 2.180186 2.755427 4.092995 4.810587 16 H 2.180190 3.359490 4.533558 4.810575 4.092972 17 S 2.509330 2.509337 3.754793 4.654408 4.654399 18 O 3.766456 3.766513 5.044455 6.040571 6.040531 19 O 2.990749 2.990703 3.889162 4.571979 4.571999 6 7 8 9 10 6 C 0.000000 7 C 2.564161 0.000000 8 C 3.735216 2.606770 0.000000 9 H 3.917844 4.592512 2.835894 0.000000 10 H 3.417760 5.342301 4.697997 2.487426 0.000000 11 H 2.158288 4.697967 5.342326 4.313972 2.481720 12 H 1.088010 2.835849 4.592514 5.005816 4.313969 13 H 3.199656 1.104807 2.991924 5.115399 5.991111 14 H 4.316327 2.991954 1.104803 3.364716 5.341668 15 H 4.533554 3.627282 1.103685 2.629299 4.806610 16 H 2.755394 1.103684 3.627295 5.462597 5.871089 17 S 3.754770 1.793224 1.793234 4.291282 5.639875 18 O 5.044355 2.687974 2.688108 5.457665 7.025106 19 O 3.889215 2.647262 2.647160 4.408460 5.441541 11 12 13 14 15 11 H 0.000000 12 H 2.487434 0.000000 13 H 5.341660 3.364706 0.000000 14 H 5.991145 5.115423 2.965780 0.000000 15 H 5.871096 5.462579 4.078011 1.745546 0.000000 16 H 4.806580 2.629235 1.745538 4.078042 4.580038 17 S 5.639858 4.291236 2.449391 2.449419 2.461744 18 O 7.025041 5.457490 2.880639 2.880807 3.197443 19 O 5.441564 4.408534 3.596446 3.596371 2.920419 16 17 18 19 16 H 0.000000 17 S 2.461750 0.000000 18 O 3.197245 1.441701 0.000000 19 O 2.920619 1.445757 2.481572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182106 0.7440166 0.6674813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7342466013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868602142746E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 0.000088860 -0.000014517 0.002003887 2 6 0.000088658 0.000014374 0.002003091 3 6 0.000665689 -0.000052597 0.000144051 4 6 0.001646232 0.000004532 -0.002471572 5 6 0.001647224 -0.000004447 -0.002472291 6 6 0.000667310 0.000052953 0.000143903 7 6 0.000229762 -0.000436414 0.002246631 8 6 0.000229899 0.000435606 0.002243578 9 1 0.000050597 -0.000004662 0.000027202 10 1 0.000185797 -0.000007556 -0.000392714 11 1 0.000185948 0.000007539 -0.000392881 12 1 0.000050874 0.000004703 0.000027195 13 1 0.000088665 -0.000195252 0.000220489 14 1 0.000088651 0.000194876 0.000219979 15 1 0.000026354 -0.000041265 0.000318708 16 1 0.000026428 0.000041520 0.000319238 17 16 -0.002175889 -0.000000272 -0.000530466 18 8 0.000116415 0.000004686 -0.003881827 19 8 -0.003907473 -0.000003807 0.000223797 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907473 RMS 0.001134691 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004111890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32401 # 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 0.685029 -0.713344 -0.466574 2 6 0 0.685051 0.713035 -0.467049 3 6 0 1.830276 1.414739 -0.111071 4 6 0 2.963954 0.697499 0.303434 5 6 0 2.963921 -0.697414 0.303912 6 6 0 1.830211 -1.414872 -0.110116 7 6 0 -0.679708 -1.305278 -0.622455 8 6 0 -0.679677 1.304906 -0.623327 9 1 0 1.837928 2.502734 -0.109459 10 1 0 3.845667 1.241032 0.641547 11 1 0 3.845604 -1.240759 0.642402 12 1 0 1.837801 -2.502867 -0.107774 13 1 0 -0.951949 -1.493243 -1.676608 14 1 0 -0.951900 1.492202 -1.677599 15 1 0 -0.783778 2.288592 -0.133330 16 1 0 -0.783843 -2.288650 -0.131837 17 16 0 -1.645391 0.000073 0.136836 18 8 0 -3.009907 -0.000178 -0.328955 19 8 0 -1.400209 0.000639 1.561636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426379 0.000000 3 C 2.442685 1.389478 0.000000 4 C 2.788707 2.405677 1.404091 0.000000 5 C 2.405671 2.788727 2.432807 1.394913 0.000000 6 C 1.389477 2.442700 2.829611 2.432799 1.404089 7 C 1.495725 2.441373 3.736312 4.259655 3.808371 8 C 2.441378 1.495733 2.564047 3.808395 4.259679 9 H 3.435093 2.158708 1.088024 2.167323 3.417555 10 H 3.877776 3.390760 2.158334 1.089571 2.156164 11 H 3.390756 3.877795 3.417739 2.156166 1.089571 12 H 2.158706 3.435103 3.917614 3.417551 2.167324 13 H 2.179937 3.001743 4.318338 4.904510 4.459804 14 H 3.001759 2.179941 3.193825 4.459816 4.904535 15 H 3.358581 2.179727 2.756337 4.094854 4.811722 16 H 2.179730 3.358590 4.533116 4.811707 4.094832 17 S 2.510763 2.510768 3.760718 4.664785 4.664779 18 O 3.765647 3.765695 5.047458 6.047617 6.047585 19 O 2.995267 2.995226 3.903032 4.595063 4.595082 6 7 8 9 10 6 C 0.000000 7 C 2.564020 0.000000 8 C 3.736324 2.610184 0.000000 9 H 3.917614 4.593758 2.834994 0.000000 10 H 3.417731 5.344194 4.699226 2.487352 0.000000 11 H 2.158335 4.699200 5.344217 4.313908 2.481791 12 H 1.088024 2.834955 4.593759 5.005602 4.313906 13 H 3.193815 1.104846 3.002194 5.119297 5.988925 14 H 4.318360 3.002218 1.104842 3.356096 5.334620 15 H 4.533115 3.628495 1.103890 2.630545 4.809322 16 H 2.756308 1.103889 3.628506 5.461826 5.872745 17 S 3.760701 1.792487 1.792495 4.296218 5.652117 18 O 5.047375 2.686867 2.686981 5.460242 7.034299 19 O 3.903081 2.644767 2.644681 4.420245 5.468487 11 12 13 14 15 11 H 0.000000 12 H 2.487359 0.000000 13 H 5.334611 3.356082 0.000000 14 H 5.988951 5.119313 2.985445 0.000000 15 H 5.872756 5.461814 4.088064 1.745643 0.000000 16 H 4.809293 2.630491 1.745637 4.088088 4.577243 17 S 5.652105 4.296182 2.449374 2.449399 2.460221 18 O 7.034245 5.460096 2.877603 2.877747 3.198810 19 O 5.468511 4.420314 3.594279 3.594216 2.913354 16 17 18 19 16 H 0.000000 17 S 2.460225 0.000000 18 O 3.198644 1.441826 0.000000 19 O 2.913520 1.445741 2.483035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236245 0.7420755 0.6652604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6383368106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874448255681E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000143813 -0.000009359 0.001870221 2 6 0.000143643 0.000009283 0.001869552 3 6 0.000686811 -0.000052659 0.000090165 4 6 0.001583305 0.000006109 -0.002374163 5 6 0.001584114 -0.000006190 -0.002374699 6 6 0.000688182 0.000052918 0.000090128 7 6 0.000252640 -0.000348424 0.002122534 8 6 0.000252780 0.000347897 0.002120070 9 1 0.000053266 -0.000004636 0.000020338 10 1 0.000175637 -0.000007044 -0.000374080 11 1 0.000175761 0.000007006 -0.000374209 12 1 0.000053503 0.000004667 0.000020345 13 1 0.000082750 -0.000167681 0.000204620 14 1 0.000082739 0.000167390 0.000204203 15 1 0.000026528 -0.000037916 0.000290862 16 1 0.000026581 0.000038137 0.000291289 17 16 -0.002083378 -0.000000228 -0.000315815 18 8 0.000179724 0.000003847 -0.003722053 19 8 -0.004108400 -0.000003119 0.000340693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108400 RMS 0.001105493 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003810867 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56826 # 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 0.685689 -0.713321 -0.458174 2 6 0 0.685710 0.713012 -0.458653 3 6 0 1.833427 1.414611 -0.110792 4 6 0 2.971212 0.697462 0.292633 5 6 0 2.971184 -0.697377 0.293109 6 6 0 1.833368 -1.414744 -0.109837 7 6 0 -0.678462 -1.306714 -0.612792 8 6 0 -0.678430 1.306341 -0.613674 9 1 0 1.840879 2.502620 -0.108527 10 1 0 3.856262 1.241071 0.621764 11 1 0 3.856207 -1.240802 0.622614 12 1 0 1.840765 -2.502751 -0.106842 13 1 0 -0.947689 -1.502118 -1.666438 14 1 0 -0.947640 1.501062 -1.667448 15 1 0 -0.782298 2.287160 -0.117515 16 1 0 -0.782360 -2.287209 -0.115999 17 16 0 -1.648905 0.000073 0.136421 18 8 0 -3.009283 -0.000166 -0.341732 19 8 0 -1.414727 0.000629 1.563042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426334 0.000000 3 C 2.442555 1.389426 0.000000 4 C 2.788842 2.405867 1.404140 0.000000 5 C 2.405861 2.788859 2.432718 1.394838 0.000000 6 C 1.389425 2.442568 2.829355 2.432711 1.404138 7 C 1.495636 2.442134 3.737272 4.261061 3.809443 8 C 2.442138 1.495643 2.563989 3.809464 4.261082 9 H 3.434967 2.158634 1.088037 2.167298 3.417438 10 H 3.877944 3.390951 2.158382 1.089564 2.156144 11 H 3.390947 3.877960 3.417710 2.156146 1.089564 12 H 2.158632 3.434975 3.917371 3.417434 2.167299 13 H 2.179455 3.005584 4.319948 4.902438 4.454772 14 H 3.005594 2.179458 3.188257 4.454783 4.902458 15 H 3.357667 2.179304 2.757428 4.096853 4.812972 16 H 2.179306 3.357673 4.532753 4.812956 4.096832 17 S 2.512530 2.512533 3.766786 4.675066 4.675062 18 O 3.764965 3.765005 5.050423 6.054372 6.054346 19 O 3.001131 3.001096 3.918109 4.619089 4.619108 6 7 8 9 10 6 C 0.000000 7 C 2.563966 0.000000 8 C 3.737283 2.613055 0.000000 9 H 3.917371 4.594822 2.834286 0.000000 10 H 3.417703 5.345938 4.700425 2.487287 0.000000 11 H 2.158383 4.700403 5.345959 4.313852 2.481873 12 H 1.088037 2.834253 4.594823 5.005371 4.313850 13 H 3.188247 1.104914 3.011354 5.122609 5.986560 14 H 4.319963 3.011372 1.104911 3.348013 5.327810 15 H 4.532755 3.629327 1.104070 2.632026 4.812180 16 H 2.757403 1.104069 3.629336 5.461127 5.874510 17 S 3.766773 1.791864 1.791871 4.301318 5.664141 18 O 5.050354 2.685753 2.685849 5.462819 7.043060 19 O 3.918154 2.643007 2.642936 4.433179 5.496183 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 5.327800 3.347996 0.000000 14 H 5.986580 5.122617 3.003180 0.000000 15 H 5.874524 5.461119 4.096968 1.745732 0.000000 16 H 4.812153 2.631981 1.745727 4.096988 4.574370 17 S 5.664134 4.301291 2.449201 2.449221 2.458915 18 O 7.043017 5.462698 2.874174 2.874296 3.200249 19 O 5.496208 4.433244 3.592480 3.592427 2.907312 16 17 18 19 16 H 0.000000 17 S 2.458918 0.000000 18 O 3.200110 1.441963 0.000000 19 O 2.907451 1.445713 2.484104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286639 0.7400444 0.6630443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5351204538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880111725463E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 0.000180518 -0.000005463 0.001758940 2 6 0.000180375 0.000005483 0.001758376 3 6 0.000694283 -0.000052063 0.000043097 4 6 0.001515676 0.000007254 -0.002284471 5 6 0.001516328 -0.000007498 -0.002284858 6 6 0.000695420 0.000052246 0.000043145 7 6 0.000266448 -0.000288827 0.002031259 8 6 0.000266580 0.000288567 0.002029269 9 1 0.000054760 -0.000004539 0.000013918 10 1 0.000165808 -0.000006580 -0.000357065 11 1 0.000165908 0.000006522 -0.000357161 12 1 0.000054959 0.000004562 0.000013937 13 1 0.000077477 -0.000148921 0.000193768 14 1 0.000077468 0.000148702 0.000193423 15 1 0.000026969 -0.000035889 0.000271397 16 1 0.000027007 0.000036089 0.000271738 17 16 -0.001991674 -0.000000180 -0.000160148 18 8 0.000242372 0.000003088 -0.003588572 19 8 -0.004216684 -0.000002552 0.000410007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216684 RMS 0.001078428 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003627752 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81253 # 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 0.686511 -0.713285 -0.450014 2 6 0 0.686531 0.712976 -0.450495 3 6 0 1.836688 1.414479 -0.110710 4 6 0 2.978358 0.697431 0.281921 5 6 0 2.978332 -0.697347 0.282395 6 6 0 1.836635 -1.414611 -0.109755 7 6 0 -0.677129 -1.307966 -0.603226 8 6 0 -0.677097 1.307592 -0.604117 9 1 0 1.843980 2.502500 -0.107911 10 1 0 3.866567 1.241113 0.602280 11 1 0 3.866518 -1.240848 0.603126 12 1 0 1.843877 -2.502630 -0.106223 13 1 0 -0.943557 -1.510359 -1.656358 14 1 0 -0.943507 1.509292 -1.657384 15 1 0 -0.780744 2.285685 -0.102202 16 1 0 -0.780804 -2.285725 -0.100667 17 16 0 -1.652360 0.000073 0.136226 18 8 0 -3.008424 -0.000156 -0.354450 19 8 0 -1.429942 0.000621 1.564689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426261 0.000000 3 C 2.442420 1.389396 0.000000 4 C 2.788980 2.406064 1.404182 0.000000 5 C 2.406059 2.788994 2.432631 1.394779 0.000000 6 C 1.389395 2.442431 2.829091 2.432625 1.404180 7 C 1.495538 2.442766 3.738123 4.262357 3.810456 8 C 2.442769 1.495544 2.563980 3.810474 4.262376 9 H 3.434828 2.158576 1.088049 2.167269 3.417326 10 H 3.878112 3.391149 2.158430 1.089558 2.156135 11 H 3.391146 3.878126 3.417680 2.156137 1.089558 12 H 2.158574 3.434835 3.917119 3.417323 2.167270 13 H 2.178925 3.009072 4.321281 4.900273 4.449827 14 H 3.009078 2.178928 3.182873 4.449837 4.900288 15 H 3.356729 2.178903 2.758627 4.098896 4.814255 16 H 2.178904 3.356734 4.532426 4.814239 4.098876 17 S 2.514532 2.514535 3.772927 4.685198 4.685196 18 O 3.764336 3.764369 5.053288 6.060788 6.060767 19 O 3.007999 3.007969 3.934060 4.643721 4.643739 6 7 8 9 10 6 C 0.000000 7 C 2.563961 0.000000 8 C 3.738132 2.615558 0.000000 9 H 3.917119 4.595757 2.833701 0.000000 10 H 3.417674 5.347544 4.701564 2.487232 0.000000 11 H 2.158430 4.701545 5.347562 4.313802 2.481961 12 H 1.088049 2.833673 4.595759 5.005131 4.313800 13 H 3.182862 1.105004 3.019778 5.125534 5.984091 14 H 4.321291 3.019792 1.105001 3.340272 5.321167 15 H 4.532430 3.629889 1.104232 2.633670 4.815073 16 H 2.758606 1.104232 3.629896 5.460462 5.876290 17 S 3.772919 1.791321 1.791327 4.306523 5.675909 18 O 5.053232 2.684622 2.684701 5.465336 7.051354 19 O 3.934103 2.641776 2.641717 4.446972 5.524315 11 12 13 14 15 11 H 0.000000 12 H 2.487237 0.000000 13 H 5.321158 3.340255 0.000000 14 H 5.984105 5.125536 3.019651 0.000000 15 H 5.876306 5.460459 4.105102 1.745815 0.000000 16 H 4.815049 2.633634 1.745811 4.105118 4.571411 17 S 5.675905 4.306504 2.448911 2.448929 2.457761 18 O 7.051319 5.465237 2.870428 2.870531 3.201759 19 O 5.524340 4.447032 3.590930 3.590886 2.901983 16 17 18 19 16 H 0.000000 17 S 2.457763 0.000000 18 O 3.201644 1.442107 0.000000 19 O 2.902097 1.445675 2.484895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333850 0.7379663 0.6608490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4274386397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885611175428E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 0.000204407 -0.000002548 0.001664052 2 6 0.000204293 0.000002675 0.001663574 3 6 0.000691801 -0.000051237 0.000003262 4 6 0.001446307 0.000008138 -0.002201605 5 6 0.001446826 -0.000008533 -0.002201870 6 6 0.000692730 0.000051358 0.000003378 7 6 0.000273795 -0.000248726 0.001962007 8 6 0.000273918 0.000248710 0.001960404 9 1 0.000055302 -0.000004429 0.000008276 10 1 0.000156362 -0.000006177 -0.000341564 11 1 0.000156443 0.000006099 -0.000341635 12 1 0.000055466 0.000004445 0.000008304 13 1 0.000072719 -0.000136195 0.000186334 14 1 0.000072712 0.000136038 0.000186045 15 1 0.000027520 -0.000034805 0.000257644 16 1 0.000027546 0.000034991 0.000257913 17 16 -0.001902287 -0.000000141 -0.000047684 18 8 0.000302870 0.000002419 -0.003472528 19 8 -0.004258731 -0.000002082 0.000445692 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258731 RMS 0.001051981 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003526652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05681 # 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 0.687451 -0.713237 -0.442053 2 6 0 0.687471 0.712929 -0.442536 3 6 0 1.840017 1.414344 -0.110802 4 6 0 2.985365 0.697406 0.271292 5 6 0 2.985342 -0.697325 0.271765 6 6 0 1.839968 -1.414476 -0.109846 7 6 0 -0.675735 -1.309096 -0.593692 8 6 0 -0.675703 1.308722 -0.594590 9 1 0 1.847185 2.502377 -0.107579 10 1 0 3.876574 1.241157 0.583071 11 1 0 3.876530 -1.240897 0.583914 12 1 0 1.847090 -2.502506 -0.105890 13 1 0 -0.939552 -1.518212 -1.646277 14 1 0 -0.939502 1.517135 -1.647317 15 1 0 -0.779113 2.284160 -0.087158 16 1 0 -0.779172 -2.284191 -0.085608 17 16 0 -1.655749 0.000073 0.136198 18 8 0 -3.007327 -0.000148 -0.367130 19 8 0 -1.445657 0.000614 1.566481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426167 0.000000 3 C 2.442282 1.389386 0.000000 4 C 2.789119 2.406265 1.404214 0.000000 5 C 2.406261 2.789131 2.432545 1.394731 0.000000 6 C 1.389385 2.442291 2.828820 2.432540 1.404213 7 C 1.495432 2.443310 3.738893 4.263555 3.811399 8 C 2.443312 1.495437 2.563992 3.811414 4.263571 9 H 3.434680 2.158530 1.088061 2.167237 3.417220 10 H 3.878278 3.391353 2.158476 1.089552 2.156135 11 H 3.391350 3.878290 3.417648 2.156137 1.089552 12 H 2.158529 3.434686 3.916860 3.417217 2.167237 13 H 2.178366 3.012339 4.322450 4.898062 4.444944 14 H 3.012341 2.178368 3.177605 4.444952 4.898072 15 H 3.355764 2.178515 2.759888 4.100923 4.815516 16 H 2.178516 3.355767 4.532102 4.815500 4.100905 17 S 2.516699 2.516700 3.779095 4.695154 4.695154 18 O 3.763708 3.763735 5.056011 6.066839 6.066822 19 O 3.015616 3.015589 3.950642 4.668725 4.668742 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.738901 2.617818 0.000000 9 H 3.916860 4.596602 2.833188 0.000000 10 H 3.417643 5.349026 4.702624 2.487186 0.000000 11 H 2.158476 4.702608 5.349042 4.313757 2.482054 12 H 1.088060 2.833165 4.596604 5.004883 4.313755 13 H 3.177595 1.105108 3.027741 5.128218 5.981570 14 H 4.322455 3.027752 1.105106 3.332734 5.314639 15 H 4.532108 3.630255 1.104383 2.635427 4.817933 16 H 2.759870 1.104382 3.630261 5.459804 5.878025 17 S 3.779090 1.790835 1.790840 4.311787 5.687406 18 O 5.055966 2.683467 2.683534 5.467750 7.059166 19 O 3.950681 2.640922 2.640872 4.461402 5.552673 11 12 13 14 15 11 H 0.000000 12 H 2.487190 0.000000 13 H 5.314630 3.332717 0.000000 14 H 5.981580 5.128217 3.035347 0.000000 15 H 5.878041 5.459804 4.112739 1.745894 0.000000 16 H 4.817912 2.635399 1.745891 4.112751 4.568352 17 S 5.687404 4.311773 2.448539 2.448554 2.456712 18 O 7.059138 5.467670 2.866431 2.866518 3.203341 19 O 5.552698 4.461459 3.589539 3.589503 2.897135 16 17 18 19 16 H 0.000000 17 S 2.456715 0.000000 18 O 3.203246 1.442256 0.000000 19 O 2.897229 1.445631 2.485492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378347 0.7358709 0.6586841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3172954986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890956959453E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 0.000219321 -0.000000396 0.001581410 2 6 0.000219232 0.000000630 0.001581007 3 6 0.000682177 -0.000050346 -0.000029751 4 6 0.001377055 0.000008826 -0.002124636 5 6 0.001377461 -0.000009357 -0.002124802 6 6 0.000682924 0.000050418 -0.000029585 7 6 0.000276622 -0.000221731 0.001907110 8 6 0.000276733 0.000221928 0.001905818 9 1 0.000055106 -0.000004319 0.000003510 10 1 0.000147318 -0.000005838 -0.000327401 11 1 0.000147382 0.000005743 -0.000327451 12 1 0.000055239 0.000004330 0.000003543 13 1 0.000068407 -0.000127525 0.000181153 14 1 0.000068401 0.000127422 0.000180909 15 1 0.000028063 -0.000034361 0.000247684 16 1 0.000028081 0.000034538 0.000247894 17 16 -0.001815739 -0.000000100 0.000033380 18 8 0.000360336 0.000001836 -0.003367706 19 8 -0.004254120 -0.000001697 0.000457913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254120 RMS 0.001025580 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003481823 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30110 # 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 0.688477 -0.713181 -0.434258 2 6 0 0.688497 0.712874 -0.434743 3 6 0 1.843383 1.414207 -0.111046 4 6 0 2.992223 0.697387 0.260737 5 6 0 2.992201 -0.697308 0.261209 6 6 0 1.843337 -1.414338 -0.110089 7 6 0 -0.674296 -1.310147 -0.584143 8 6 0 -0.674263 1.309775 -0.585047 9 1 0 1.850457 2.502250 -0.107499 10 1 0 3.886284 1.241201 0.564106 11 1 0 3.886243 -1.240947 0.564947 12 1 0 1.850369 -2.502379 -0.105808 13 1 0 -0.935670 -1.525847 -1.636129 14 1 0 -0.935620 1.524765 -1.637181 15 1 0 -0.777406 2.282578 -0.072219 16 1 0 -0.777464 -2.282600 -0.070657 17 16 0 -1.659072 0.000072 0.136297 18 8 0 -3.005992 -0.000142 -0.379791 19 8 0 -1.461734 0.000608 1.568349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426056 0.000000 3 C 2.442141 1.389392 0.000000 4 C 2.789259 2.406467 1.404239 0.000000 5 C 2.406464 2.789268 2.432458 1.394695 0.000000 6 C 1.389391 2.442148 2.828545 2.432454 1.404238 7 C 1.495321 2.443796 3.739603 4.264665 3.812268 8 C 2.443798 1.495325 2.564005 3.812281 4.264679 9 H 3.434525 2.158496 1.088072 2.167201 3.417118 10 H 3.878441 3.391559 2.158519 1.089547 2.156142 11 H 3.391557 3.878451 3.417614 2.156143 1.089546 12 H 2.158495 3.434530 3.916596 3.417116 2.167201 13 H 2.177791 3.015480 4.323532 4.895836 4.440105 14 H 3.015480 2.177792 3.172407 4.440112 4.895842 15 H 3.354766 2.178133 2.761179 4.102900 4.816724 16 H 2.178133 3.354768 4.531760 4.816708 4.102884 17 S 2.518978 2.518978 3.785253 4.704920 4.704921 18 O 3.763044 3.763066 5.058562 6.072513 6.072499 19 O 3.023795 3.023772 3.967673 4.693941 4.693958 6 7 8 9 10 6 C 0.000000 7 C 2.563992 0.000000 8 C 3.739610 2.619922 0.000000 9 H 3.916596 4.597383 2.832712 0.000000 10 H 3.417610 5.350396 4.703599 2.487145 0.000000 11 H 2.158520 4.703585 5.350410 4.313715 2.482148 12 H 1.088072 2.832693 4.597385 5.004629 4.313713 13 H 3.172398 1.105223 3.035434 5.130767 5.979032 14 H 4.323533 3.035441 1.105221 3.325301 5.308185 15 H 4.531767 3.630478 1.104526 2.637264 4.820723 16 H 2.761164 1.104525 3.630482 5.459131 5.879680 17 S 3.785251 1.790389 1.790393 4.317073 5.698630 18 O 5.058526 2.682291 2.682345 5.470028 7.066495 19 O 3.967710 2.640333 2.640292 4.476303 5.581117 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 5.308177 3.325283 0.000000 14 H 5.979038 5.130763 3.050612 0.000000 15 H 5.879696 5.459133 4.120068 1.745972 0.000000 16 H 4.820705 2.637242 1.745969 4.120077 4.565178 17 S 5.698630 4.317065 2.448108 2.448120 2.455737 18 O 7.066473 5.469963 2.862237 2.862309 3.204998 19 O 5.581141 4.476357 3.588243 3.588212 2.892603 16 17 18 19 16 H 0.000000 17 S 2.455739 0.000000 18 O 3.204920 1.442408 0.000000 19 O 2.892680 1.445584 2.485957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420505 0.7337780 0.6565554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2060908597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896155271893E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 0.000227974 0.000001159 0.001508116 2 6 0.000227904 -0.000000828 0.001507775 3 6 0.000667524 -0.000049443 -0.000056686 4 6 0.001309032 0.000009364 -0.002052677 5 6 0.001309342 -0.000010010 -0.002052764 6 6 0.000668114 0.000049476 -0.000056485 7 6 0.000276297 -0.000203410 0.001861288 8 6 0.000276393 0.000203792 0.001860252 9 1 0.000054356 -0.000004217 -0.000000418 10 1 0.000138686 -0.000005555 -0.000314395 11 1 0.000138736 0.000005446 -0.000314429 12 1 0.000054463 0.000004224 -0.000000380 13 1 0.000064486 -0.000121519 0.000177419 14 1 0.000064480 0.000121459 0.000177210 15 1 0.000028533 -0.000034346 0.000240171 16 1 0.000028544 0.000034517 0.000240331 17 16 -0.001732229 -0.000000070 0.000091647 18 8 0.000414325 0.000001340 -0.003269906 19 8 -0.004216961 -0.000001378 0.000453929 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216961 RMS 0.000999080 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003477688 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54540 # 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 0.689566 -0.713117 -0.426603 2 6 0 0.689586 0.712813 -0.427090 3 6 0 1.846762 1.414068 -0.111421 4 6 0 2.998924 0.697371 0.250244 5 6 0 2.998904 -0.697296 0.250717 6 6 0 1.846718 -1.414199 -0.110463 7 6 0 -0.672823 -1.311151 -0.574548 8 6 0 -0.672790 1.310781 -0.575457 9 1 0 1.853765 2.502121 -0.107635 10 1 0 3.895704 1.241245 0.545352 11 1 0 3.895666 -1.240998 0.546192 12 1 0 1.853683 -2.502250 -0.105941 13 1 0 -0.931903 -1.533383 -1.625869 14 1 0 -0.931854 1.532298 -1.626932 15 1 0 -0.775626 2.280931 -0.057273 16 1 0 -0.775684 -2.280944 -0.055702 17 16 0 -1.662326 0.000072 0.136493 18 8 0 -3.004420 -0.000138 -0.392440 19 8 0 -1.478076 0.000603 1.570239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425930 0.000000 3 C 2.441999 1.389411 0.000000 4 C 2.789397 2.406671 1.404256 0.000000 5 C 2.406668 2.789405 2.432372 1.394667 0.000000 6 C 1.389410 2.442005 2.828267 2.432368 1.404255 7 C 1.495205 2.444244 3.740269 4.265697 3.813064 8 C 2.444246 1.495208 2.564009 3.813075 4.265709 9 H 3.434365 2.158469 1.088083 2.167162 3.417021 10 H 3.878601 3.391766 2.158560 1.089542 2.156154 11 H 3.391765 3.878609 3.417578 2.156155 1.089541 12 H 2.158469 3.434369 3.916328 3.417019 2.167163 13 H 2.177208 3.018558 4.324581 4.893615 4.435297 14 H 3.018556 2.177209 3.167247 4.435303 4.893619 15 H 3.353733 2.177753 2.762482 4.104810 4.817860 16 H 2.177753 3.353733 4.531384 4.817845 4.104796 17 S 2.521332 2.521332 3.791378 4.714491 4.714492 18 O 3.762319 3.762337 5.060920 6.077804 6.077794 19 O 3.032400 3.032379 3.985024 4.719259 4.719275 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.740275 2.621932 0.000000 9 H 3.916328 4.598119 2.832248 0.000000 10 H 3.417575 5.351667 4.704486 2.487110 0.000000 11 H 2.158560 4.704474 5.351679 4.313675 2.482243 12 H 1.088083 2.832233 4.598121 5.004371 4.313674 13 H 3.167238 1.105344 3.042988 5.133252 5.976500 14 H 4.324579 3.042993 1.105343 3.317904 5.301777 15 H 4.531392 3.630592 1.104664 2.639159 4.823425 16 H 2.762470 1.104663 3.630595 5.458426 5.881237 17 S 3.791378 1.789972 1.789975 4.322354 5.709586 18 O 5.060892 2.681093 2.681138 5.472146 7.073344 19 O 3.985057 2.639932 2.639898 4.491550 5.609554 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 5.301770 3.317887 0.000000 14 H 5.976503 5.133245 3.065682 0.000000 15 H 5.881253 5.458430 4.127216 1.746048 0.000000 16 H 4.823410 2.639142 1.746046 4.127223 4.561876 17 S 5.709588 4.322350 2.447636 2.447646 2.454812 18 O 7.073327 5.472094 2.857887 2.857947 3.206733 19 O 5.609577 4.491600 3.586994 3.586969 2.888274 16 17 18 19 16 H 0.000000 17 S 2.454813 0.000000 18 O 3.206670 1.442562 0.000000 19 O 2.888338 1.445537 2.486330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460619 0.7317013 0.6544665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0947982432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901210228697E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 0.000232244 0.000002270 0.001442088 2 6 0.000232195 -0.000001853 0.001441801 3 6 0.000649436 -0.000048543 -0.000078383 4 6 0.001242874 0.000009803 -0.001984944 5 6 0.001243106 -0.000010547 -0.001984968 6 6 0.000649896 0.000048547 -0.000078159 7 6 0.000273778 -0.000190739 0.001820999 8 6 0.000273864 0.000191274 0.001820172 9 1 0.000053203 -0.000004123 -0.000003594 10 1 0.000130460 -0.000005322 -0.000302374 11 1 0.000130498 0.000005200 -0.000302393 12 1 0.000053287 0.000004126 -0.000003553 13 1 0.000060910 -0.000117218 0.000174585 14 1 0.000060905 0.000117195 0.000174406 15 1 0.000028893 -0.000034616 0.000234185 16 1 0.000028901 0.000034783 0.000234305 17 16 -0.001651813 -0.000000042 0.000133360 18 8 0.000464622 0.000000921 -0.003176402 19 8 -0.004157261 -0.000001116 0.000438870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157261 RMS 0.000972509 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003504664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78969 # 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 0.690702 -0.713048 -0.419067 2 6 0 0.690721 0.712746 -0.419555 3 6 0 1.850137 1.413927 -0.111909 4 6 0 3.005468 0.697359 0.239805 5 6 0 3.005448 -0.697288 0.240277 6 6 0 1.850096 -1.414058 -0.110949 7 6 0 -0.671327 -1.312126 -0.564887 8 6 0 -0.671293 1.311760 -0.565800 9 1 0 1.857088 2.501991 -0.107955 10 1 0 3.904844 1.241288 0.526779 11 1 0 3.904809 -1.241049 0.527618 12 1 0 1.857011 -2.502120 -0.106259 13 1 0 -0.928244 -1.540900 -1.615468 14 1 0 -0.928194 1.539814 -1.616540 15 1 0 -0.773779 2.279216 -0.042248 16 1 0 -0.773837 -2.279219 -0.040670 17 16 0 -1.665514 0.000072 0.136763 18 8 0 -3.002612 -0.000135 -0.405084 19 8 0 -1.494612 0.000599 1.572114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425794 0.000000 3 C 2.441856 1.389441 0.000000 4 C 2.789534 2.406875 1.404266 0.000000 5 C 2.406872 2.789541 2.432285 1.394647 0.000000 6 C 1.389441 2.441861 2.827986 2.432282 1.404265 7 C 1.495085 2.444668 3.740901 4.266659 3.813790 8 C 2.444669 1.495088 2.563994 3.813799 4.266669 9 H 3.434199 2.158449 1.088093 2.167120 3.416926 10 H 3.878758 3.391974 2.158598 1.089537 2.156171 11 H 3.391973 3.878764 3.417539 2.156172 1.089537 12 H 2.158449 3.434203 3.916057 3.416925 2.167121 13 H 2.176626 3.021618 4.325632 4.891414 4.430508 14 H 3.021615 2.176626 3.162102 4.430513 4.891415 15 H 3.352662 2.177372 2.763786 4.106645 4.818917 16 H 2.177372 3.352661 4.530965 4.818903 4.106633 17 S 2.523735 2.523734 3.797450 4.723865 4.723867 18 O 3.761517 3.761531 5.063072 6.082714 6.082706 19 O 3.041330 3.041312 4.002597 4.744602 4.744616 6 7 8 9 10 6 C 0.000000 7 C 2.563986 0.000000 8 C 3.740906 2.623886 0.000000 9 H 3.916057 4.598821 2.831781 0.000000 10 H 3.417536 5.352850 4.705287 2.487079 0.000000 11 H 2.158598 4.705278 5.352860 4.313637 2.482337 12 H 1.088093 2.831769 4.598823 5.004111 4.313636 13 H 3.162093 1.105470 3.050491 5.135722 5.973988 14 H 4.325628 3.050494 1.105469 3.310500 5.295394 15 H 4.530973 3.630617 1.104799 2.641100 4.826034 16 H 2.763777 1.104799 3.630620 5.457679 5.882688 17 S 3.797451 1.789577 1.789579 4.327610 5.720281 18 O 5.063049 2.679878 2.679915 5.474085 7.079721 19 O 4.002628 2.639663 2.639635 4.507049 5.637922 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 5.295387 3.310483 0.000000 14 H 5.973988 5.135713 3.080714 0.000000 15 H 5.882704 5.457685 4.134267 1.746125 0.000000 16 H 4.826020 2.641088 1.746123 4.134272 4.558434 17 S 5.720284 4.327609 2.447136 2.447144 2.453921 18 O 7.079708 5.474044 2.853417 2.853467 3.208549 19 O 5.637944 4.507096 3.585760 3.585739 2.884070 16 17 18 19 16 H 0.000000 17 S 2.453923 0.000000 18 O 3.208498 1.442716 0.000000 19 O 2.884121 1.445490 2.486640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498920 0.7296498 0.6524194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9840926368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906124900961E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 0.000233467 0.000003018 0.001381813 2 6 0.000233431 -0.000002529 0.001381574 3 6 0.000629047 -0.000047650 -0.000095667 4 6 0.001178937 0.000010147 -0.001920759 5 6 0.001179107 -0.000010969 -0.001920732 6 6 0.000629398 0.000047628 -0.000095428 7 6 0.000269742 -0.000181675 0.001783918 8 6 0.000269816 0.000182338 0.001783259 9 1 0.000051764 -0.000004035 -0.000006127 10 1 0.000122630 -0.000005129 -0.000291185 11 1 0.000122658 0.000004997 -0.000291192 12 1 0.000051828 0.000004036 -0.000006084 13 1 0.000057640 -0.000113976 0.000172287 14 1 0.000057635 0.000113982 0.000172131 15 1 0.000029132 -0.000035072 0.000229109 16 1 0.000029137 0.000035234 0.000229195 17 16 -0.001574469 -0.000000019 0.000163020 18 8 0.000511160 0.000000572 -0.003085482 19 8 -0.004082061 -0.000000901 0.000416351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082061 RMS 0.000945950 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003554350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03399 # 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 0.691871 -0.712974 -0.411630 2 6 0 0.691890 0.712675 -0.412119 3 6 0 1.853496 1.413786 -0.112494 4 6 0 3.011854 0.697350 0.229409 5 6 0 3.011835 -0.697284 0.229881 6 6 0 1.853456 -1.413917 -0.111533 7 6 0 -0.669813 -1.313087 -0.555147 8 6 0 -0.669779 1.312725 -0.556063 9 1 0 1.860408 2.501860 -0.108432 10 1 0 3.913714 1.241331 0.508359 11 1 0 3.913681 -1.241101 0.509198 12 1 0 1.860335 -2.501988 -0.106732 13 1 0 -0.924684 -1.548449 -1.604907 14 1 0 -0.924635 1.547363 -1.605988 15 1 0 -0.771870 2.277425 -0.027097 16 1 0 -0.771927 -2.277418 -0.025513 17 16 0 -1.668635 0.000072 0.137091 18 8 0 -3.000571 -0.000133 -0.417724 19 8 0 -1.511292 0.000596 1.573946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425650 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789671 2.407078 1.404269 0.000000 5 C 2.407076 2.789676 2.432197 1.394633 0.000000 6 C 1.389481 2.441717 2.827703 2.432195 1.404268 7 C 1.494963 2.445077 3.741505 4.267558 3.814448 8 C 2.445078 1.494965 2.563958 3.814455 4.267566 9 H 3.434031 2.158435 1.088104 2.167076 3.416834 10 H 3.878912 3.392183 2.158633 1.089532 2.156191 11 H 3.392182 3.878917 3.417497 2.156192 1.089532 12 H 2.158435 3.434033 3.915784 3.416833 2.167076 13 H 2.176046 3.024687 4.326709 4.889238 4.425733 14 H 3.024683 2.176047 3.156957 4.425737 4.889238 15 H 3.351551 2.176989 2.765088 4.108406 4.819892 16 H 2.176988 3.351550 4.530497 4.819879 4.108395 17 S 2.526167 2.526166 3.803457 4.733042 4.733045 18 O 3.760626 3.760638 5.065008 6.087242 6.087236 19 O 3.050512 3.050496 4.020321 4.769915 4.769929 6 7 8 9 10 6 C 0.000000 7 C 2.563951 0.000000 8 C 3.741510 2.625812 0.000000 9 H 3.915784 4.599499 2.831300 0.000000 10 H 3.417495 5.353953 4.706006 2.487052 0.000000 11 H 2.158633 4.705999 5.353962 4.313600 2.482432 12 H 1.088104 2.831291 4.599501 5.003848 4.313600 13 H 3.156949 1.105599 3.058000 5.138207 5.971504 14 H 4.326703 3.058002 1.105599 3.303060 5.289020 15 H 4.530505 3.630569 1.104932 2.643081 4.828551 16 H 2.765081 1.104932 3.630571 5.456883 5.884034 17 S 3.803459 1.789197 1.789199 4.332824 5.730722 18 O 5.064990 2.678651 2.678680 5.475834 7.085634 19 O 4.020350 2.639486 2.639463 4.522729 5.666179 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 5.289015 3.303043 0.000000 14 H 5.971502 5.138197 3.095812 0.000000 15 H 5.884048 5.456889 4.141274 1.746202 0.000000 16 H 4.828539 2.643073 1.746201 4.141277 4.554844 17 S 5.730726 4.332826 2.446617 2.446624 2.453056 18 O 7.085624 5.475802 2.848858 2.848899 3.210447 19 O 5.666200 4.522773 3.584516 3.584499 2.879937 16 17 18 19 16 H 0.000000 17 S 2.453057 0.000000 18 O 3.210407 1.442870 0.000000 19 O 2.879979 1.445444 2.486906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535589 0.7276294 0.6504151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8744405363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910901824555E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 0.000232556 0.000003492 0.001326164 2 6 0.000232533 -0.000002945 0.001325963 3 6 0.000607202 -0.000046760 -0.000109281 4 6 0.001117377 0.000010423 -0.001859554 5 6 0.001117496 -0.000011306 -0.001859490 6 6 0.000607463 0.000046721 -0.000109035 7 6 0.000264656 -0.000174862 0.001748550 8 6 0.000264718 0.000175627 0.001748028 9 1 0.000050128 -0.000003953 -0.000008119 10 1 0.000115176 -0.000004969 -0.000280694 11 1 0.000115196 0.000004829 -0.000280695 12 1 0.000050177 0.000003950 -0.000008078 13 1 0.000054639 -0.000111364 0.000170288 14 1 0.000054634 0.000111397 0.000170153 15 1 0.000029249 -0.000035642 0.000224542 16 1 0.000029251 0.000035801 0.000224600 17 16 -0.001500136 -0.000000002 0.000183868 18 8 0.000553978 0.000000285 -0.002996119 19 8 -0.003996294 -0.000000724 0.000388909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996294 RMS 0.000919491 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003626285 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27829 # 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 0.693066 -0.712897 -0.404280 2 6 0 0.693085 0.712601 -0.404770 3 6 0 1.856829 1.413643 -0.113163 4 6 0 3.018083 0.697343 0.219048 5 6 0 3.018065 -0.697282 0.219521 6 6 0 1.856790 -1.413775 -0.112201 7 6 0 -0.668285 -1.314041 -0.545322 8 6 0 -0.668250 1.313684 -0.546240 9 1 0 1.863713 2.501727 -0.109041 10 1 0 3.922324 1.241373 0.490070 11 1 0 3.922291 -1.241152 0.490910 12 1 0 1.863642 -2.501856 -0.107339 13 1 0 -0.921216 -1.556061 -1.594175 14 1 0 -0.921167 1.554978 -1.595263 15 1 0 -0.769904 2.275557 -0.011792 16 1 0 -0.769961 -2.275540 -0.010204 17 16 0 -1.671690 0.000072 0.137464 18 8 0 -2.998300 -0.000132 -0.430359 19 8 0 -1.528078 0.000593 1.575714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425498 0.000000 3 C 2.441570 1.389530 0.000000 4 C 2.789806 2.407280 1.404266 0.000000 5 C 2.407279 2.789810 2.432109 1.394625 0.000000 6 C 1.389530 2.441573 2.827418 2.432108 1.404265 7 C 1.494839 2.445478 3.742088 4.268400 3.815043 8 C 2.445478 1.494841 2.563898 3.815049 4.268407 9 H 3.433859 2.158425 1.088114 2.167029 3.416745 10 H 3.879064 3.392391 2.158665 1.089528 2.156215 11 H 3.392391 3.879068 3.417452 2.156216 1.089528 12 H 2.158425 3.433861 3.915510 3.416744 2.167030 13 H 2.175473 3.027784 4.327825 4.887094 4.420965 14 H 3.027779 2.175473 3.151802 4.420968 4.887092 15 H 3.350400 2.176603 2.766387 4.110096 4.820787 16 H 2.176602 3.350399 4.529978 4.820775 4.110087 17 S 2.528613 2.528612 3.809389 4.742027 4.742029 18 O 3.759641 3.759650 5.066720 6.091393 6.091388 19 O 3.059890 3.059876 4.038145 4.795163 4.795176 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742092 2.627725 0.000000 9 H 3.915510 4.600157 2.830800 0.000000 10 H 3.417451 5.354985 4.706648 2.487027 0.000000 11 H 2.158665 4.706642 5.354992 4.313564 2.482525 12 H 1.088114 2.830793 4.600159 5.003584 4.313564 13 H 3.151794 1.105731 3.065549 5.140729 5.969052 14 H 4.327818 3.065550 1.105730 3.295565 5.282647 15 H 4.529986 3.630454 1.105065 2.645099 4.830983 16 H 2.766381 1.105065 3.630455 5.456032 5.885277 17 S 3.809392 1.788830 1.788831 4.337986 5.740919 18 O 5.066706 2.677414 2.677438 5.477382 7.091090 19 O 4.038171 2.639375 2.639356 4.538537 5.694299 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 5.282642 3.295549 0.000000 14 H 5.969049 5.140718 3.111039 0.000000 15 H 5.885291 5.456040 4.148268 1.746280 0.000000 16 H 4.830973 2.645094 1.746279 4.148270 4.551097 17 S 5.740922 4.337989 2.446086 2.446091 2.452208 18 O 7.091082 5.477358 2.844233 2.844267 3.212430 19 O 5.694318 4.538578 3.583245 3.583232 2.875841 16 17 18 19 16 H 0.000000 17 S 2.452209 0.000000 18 O 3.212398 1.443024 0.000000 19 O 2.875875 1.445401 2.487143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570770 0.7256439 0.6484541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7661635201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915543254478E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230147 0.000003757 0.001274280 2 6 0.000230134 -0.000003164 0.001274112 3 6 0.000584511 -0.000045877 -0.000119869 4 6 0.001058233 0.000010648 -0.001800863 5 6 0.001058313 -0.000011576 -0.001800774 6 6 0.000584699 0.000045822 -0.000119624 7 6 0.000258847 -0.000169410 0.001713971 8 6 0.000258899 0.000170256 0.001713562 9 1 0.000048363 -0.000003873 -0.000009668 10 1 0.000108077 -0.000004835 -0.000270793 11 1 0.000108091 0.000004690 -0.000270787 12 1 0.000048399 0.000003869 -0.000009627 13 1 0.000051874 -0.000109105 0.000168436 14 1 0.000051869 0.000109157 0.000168316 15 1 0.000029251 -0.000036281 0.000220227 16 1 0.000029251 0.000036436 0.000220263 17 16 -0.001428718 0.000000014 0.000198236 18 8 0.000593166 0.000000052 -0.002907735 19 8 -0.003903406 -0.000000580 0.000358337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903406 RMS 0.000893208 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003715500 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52259 # 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 0.694281 -0.712816 -0.397005 2 6 0 0.694299 0.712524 -0.397496 3 6 0 1.860129 1.413500 -0.113906 4 6 0 3.024159 0.697339 0.208716 5 6 0 3.024141 -0.697283 0.209190 6 6 0 1.860091 -1.413633 -0.112942 7 6 0 -0.666747 -1.314994 -0.535407 8 6 0 -0.666712 1.314642 -0.536328 9 1 0 1.866992 2.501595 -0.109762 10 1 0 3.930682 1.241414 0.471893 11 1 0 3.930650 -1.241203 0.472734 12 1 0 1.866923 -2.501724 -0.108057 13 1 0 -0.917832 -1.563758 -1.583265 14 1 0 -0.917783 1.562678 -1.584361 15 1 0 -0.767885 2.273606 0.003683 16 1 0 -0.767943 -2.273579 0.005274 17 16 0 -1.674681 0.000072 0.137874 18 8 0 -2.995801 -0.000133 -0.442985 19 8 0 -1.544945 0.000591 1.577401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425341 0.000000 3 C 2.441428 1.389586 0.000000 4 C 2.789941 2.407482 1.404257 0.000000 5 C 2.407481 2.789944 2.432021 1.394622 0.000000 6 C 1.389586 2.441431 2.827133 2.432019 1.404257 7 C 1.494714 2.445874 3.742653 4.269191 3.815580 8 C 2.445874 1.494715 2.563814 3.815584 4.269197 9 H 3.433686 2.158419 1.088124 2.166980 3.416657 10 H 3.879213 3.392599 2.158695 1.089524 2.156241 11 H 3.392599 3.879216 3.417405 2.156242 1.089524 12 H 2.158419 3.433688 3.915235 3.416657 2.166981 13 H 2.174907 3.030919 4.328989 4.884982 4.416200 14 H 3.030914 2.174907 3.146631 4.416202 4.884979 15 H 3.349209 2.176214 2.767683 4.111722 4.821606 16 H 2.176213 3.349207 4.529406 4.821594 4.111714 17 S 2.531064 2.531062 3.815239 4.750820 4.750823 18 O 3.758555 3.758562 5.068205 6.095170 6.095166 19 O 3.069423 3.069411 4.056027 4.820318 4.820330 6 7 8 9 10 6 C 0.000000 7 C 2.563809 0.000000 8 C 3.742656 2.629636 0.000000 9 H 3.915235 4.600800 2.830278 0.000000 10 H 3.417404 5.355952 4.707218 2.487005 0.000000 11 H 2.158695 4.707213 5.355959 4.313528 2.482618 12 H 1.088124 2.830272 4.600801 5.003319 4.313528 13 H 3.146624 1.105863 3.073161 5.143301 5.966636 14 H 4.328982 3.073161 1.105862 3.288005 5.276268 15 H 4.529414 3.630276 1.105197 2.647154 4.833340 16 H 2.767678 1.105197 3.630276 5.455126 5.886423 17 S 3.815243 1.788474 1.788475 4.343085 5.750877 18 O 5.068195 2.676172 2.676191 5.478725 7.096097 19 O 4.056051 2.639309 2.639294 4.554432 5.722261 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276263 3.287990 0.000000 14 H 5.966632 5.143289 3.126436 0.000000 15 H 5.886436 5.455133 4.155268 1.746360 0.000000 16 H 4.833331 2.647152 1.746359 4.155268 4.547185 17 S 5.750881 4.343089 2.445548 2.445552 2.451375 18 O 7.096092 5.478706 2.839563 2.839590 3.214500 19 O 5.722279 4.554469 3.581936 3.581925 2.871760 16 17 18 19 16 H 0.000000 17 S 2.451376 0.000000 18 O 3.214474 1.443176 0.000000 19 O 2.871787 1.445361 2.487357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604579 0.7236959 0.6465363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6594825315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920051294606E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 0.000226678 0.000003870 0.001225504 2 6 0.000226673 -0.000003244 0.001225362 3 6 0.000561416 -0.000044998 -0.000127980 4 6 0.001001466 0.000010842 -0.001744308 5 6 0.001001515 -0.000011804 -0.001744200 6 6 0.000561548 0.000044932 -0.000127739 7 6 0.000252546 -0.000164745 0.001679631 8 6 0.000252590 0.000165652 0.001679311 9 1 0.000046519 -0.000003797 -0.000010856 10 1 0.000101313 -0.000004722 -0.000261388 11 1 0.000101323 0.000004574 -0.000261378 12 1 0.000046546 0.000003791 -0.000010816 13 1 0.000049314 -0.000107021 0.000166633 14 1 0.000049310 0.000107090 0.000166527 15 1 0.000029148 -0.000036953 0.000216006 16 1 0.000029147 0.000037104 0.000216024 17 16 -0.001360109 0.000000027 0.000207800 18 8 0.000628865 -0.000000135 -0.002820038 19 8 -0.003805808 -0.000000463 0.000325907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805808 RMS 0.000867162 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003820124 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76689 # 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 0.695509 -0.712734 -0.389796 2 6 0 0.695528 0.712445 -0.390288 3 6 0 1.863390 1.413357 -0.114711 4 6 0 3.030082 0.697336 0.198408 5 6 0 3.030065 -0.697287 0.198882 6 6 0 1.863353 -1.413490 -0.113746 7 6 0 -0.665202 -1.315949 -0.525402 8 6 0 -0.665167 1.315602 -0.526324 9 1 0 1.870237 2.501462 -0.110578 10 1 0 3.938796 1.241454 0.453812 11 1 0 3.938765 -1.241254 0.454654 12 1 0 1.870170 -2.501592 -0.108870 13 1 0 -0.914526 -1.571549 -1.572174 14 1 0 -0.914478 1.570474 -1.573277 15 1 0 -0.765820 2.271570 0.019337 16 1 0 -0.765878 -2.271532 0.020929 17 16 0 -1.677608 0.000072 0.138313 18 8 0 -2.993076 -0.000134 -0.455600 19 8 0 -1.561871 0.000589 1.578996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425179 0.000000 3 C 2.441287 1.389648 0.000000 4 C 2.790074 2.407682 1.404244 0.000000 5 C 2.407682 2.790077 2.431931 1.394623 0.000000 6 C 1.389648 2.441289 2.826848 2.431930 1.404243 7 C 1.494587 2.446267 3.743201 4.269935 3.816061 8 C 2.446267 1.494588 2.563705 3.816065 4.269939 9 H 3.433512 2.158416 1.088134 2.166929 3.416571 10 H 3.879360 3.392807 2.158721 1.089521 2.156269 11 H 3.392806 3.879362 3.417356 2.156270 1.089521 12 H 2.158416 3.433513 3.914959 3.416571 2.166929 13 H 2.174350 3.034099 4.330206 4.882903 4.411437 14 H 3.034093 2.174349 3.141441 4.411439 4.882899 15 H 3.347976 2.175822 2.768979 4.113290 4.822353 16 H 2.175821 3.347973 4.528781 4.822343 4.113283 17 S 2.533511 2.533509 3.821003 4.759426 4.759429 18 O 3.757365 3.757371 5.069461 6.098576 6.098574 19 O 3.079080 3.079069 4.073938 4.845360 4.845371 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743204 2.631551 0.000000 9 H 3.914959 4.601429 2.829732 0.000000 10 H 3.417355 5.356861 4.707721 2.486984 0.000000 11 H 2.158721 4.707717 5.356866 4.313493 2.482709 12 H 1.088134 2.829727 4.601431 5.003054 4.313492 13 H 3.141434 1.105996 3.080848 5.145929 5.964255 14 H 4.330198 3.080847 1.105995 3.280375 5.269877 15 H 4.528789 3.630035 1.105329 2.649250 4.835630 16 H 2.768976 1.105329 3.630036 5.454160 5.887479 17 S 3.821007 1.788126 1.788127 4.348115 5.760604 18 O 5.069452 2.674929 2.674944 5.479857 7.100663 19 O 4.073960 2.639276 2.639263 4.570382 5.750054 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269873 3.280361 0.000000 14 H 5.964250 5.145917 3.142023 0.000000 15 H 5.887491 5.454168 4.162281 1.746440 0.000000 16 H 4.835623 2.649249 1.746439 4.162281 4.543102 17 S 5.760608 4.348120 2.445006 2.445009 2.450554 18 O 7.100659 5.479843 2.834864 2.834887 3.216656 19 O 5.750071 4.570416 3.580579 3.580570 2.867680 16 17 18 19 16 H 0.000000 17 S 2.450554 0.000000 18 O 3.216636 1.443326 0.000000 19 O 2.867702 1.445324 2.487555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637108 0.7217867 0.6446615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5545490525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924427965090E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 0.000222503 0.000003790 0.001179326 2 6 0.000222503 -0.000003142 0.001179208 3 6 0.000538138 -0.000044124 -0.000134087 4 6 0.000947056 0.000010936 -0.001689577 5 6 0.000947081 -0.000011917 -0.001689455 6 6 0.000538225 0.000044049 -0.000133856 7 6 0.000245908 -0.000160505 0.001645215 8 6 0.000245945 0.000161456 0.001644967 9 1 0.000044633 -0.000003723 -0.000011748 10 1 0.000094863 -0.000004625 -0.000252400 11 1 0.000094869 0.000004475 -0.000252387 12 1 0.000044651 0.000003716 -0.000011709 13 1 0.000046935 -0.000105004 0.000164824 14 1 0.000046932 0.000105085 0.000164729 15 1 0.000028953 -0.000037636 0.000211784 16 1 0.000028951 0.000037784 0.000211787 17 16 -0.001294182 0.000000037 0.000213797 18 8 0.000661230 -0.000000281 -0.002732921 19 8 -0.003705195 -0.000000369 0.000292505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705195 RMS 0.000841400 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003938464 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01118 # 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 0.696749 -0.712649 -0.382645 2 6 0 0.696768 0.712365 -0.383138 3 6 0 1.866609 1.413215 -0.115573 4 6 0 3.035856 0.697336 0.188120 5 6 0 3.035838 -0.697292 0.188595 6 6 0 1.866572 -1.413348 -0.114606 7 6 0 -0.663651 -1.316906 -0.515306 8 6 0 -0.663616 1.316565 -0.516230 9 1 0 1.873443 2.501329 -0.111476 10 1 0 3.946673 1.241494 0.435814 11 1 0 3.946642 -1.241304 0.436657 12 1 0 1.873376 -2.501459 -0.109765 13 1 0 -0.911294 -1.579440 -1.560901 14 1 0 -0.911245 1.578371 -1.562011 15 1 0 -0.763712 2.269446 0.035171 16 1 0 -0.763770 -2.269397 0.036764 17 16 0 -1.680472 0.000072 0.138776 18 8 0 -2.990129 -0.000135 -0.468199 19 8 0 -1.578842 0.000588 1.580489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425014 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790207 2.407882 1.404226 0.000000 5 C 2.407881 2.790208 2.431842 1.394628 0.000000 6 C 1.389716 2.441148 2.826562 2.431841 1.404226 7 C 1.494461 2.446660 3.743736 4.270636 3.816493 8 C 2.446660 1.494461 2.563572 3.816496 4.270639 9 H 3.433336 2.158416 1.088144 2.166877 3.416487 10 H 3.879504 3.393014 2.158745 1.089517 2.156299 11 H 3.393013 3.879506 3.417304 2.156300 1.089517 12 H 2.158416 3.433337 3.914684 3.416487 2.166877 13 H 2.173802 3.037327 4.331478 4.880858 4.406674 14 H 3.037321 2.173802 3.136229 4.406675 4.880854 15 H 3.346701 2.175428 2.770279 4.114807 4.823034 16 H 2.175427 3.346698 4.528104 4.823025 4.114801 17 S 2.535948 2.535946 3.826676 4.767847 4.767849 18 O 3.756070 3.756075 5.070484 6.101616 6.101614 19 O 3.088837 3.088827 4.091854 4.870276 4.870286 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743738 2.633472 0.000000 9 H 3.914684 4.602048 2.829162 0.000000 10 H 3.417303 5.357716 4.708161 2.486965 0.000000 11 H 2.158745 4.708158 5.357720 4.313457 2.482798 12 H 1.088144 2.829158 4.602049 5.002788 4.313457 13 H 3.136223 1.106129 3.088613 5.148618 5.961910 14 H 4.331470 3.088612 1.106129 3.272673 5.263474 15 H 4.528112 3.629733 1.105461 2.651388 4.837864 16 H 2.770277 1.105461 3.629733 5.453136 5.888451 17 S 3.826680 1.787787 1.787787 4.353070 5.770105 18 O 5.070478 2.673688 2.673700 5.480776 7.104794 19 O 4.091875 2.639265 2.639254 4.586363 5.777667 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 5.263470 3.272660 0.000000 14 H 5.961905 5.148606 3.157812 0.000000 15 H 5.888463 5.453144 4.169311 1.746522 0.000000 16 H 4.837858 2.651389 1.746522 4.169310 4.538843 17 S 5.770110 4.353076 2.444463 2.444465 2.449743 18 O 7.104791 5.480765 2.830152 2.830171 3.218899 19 O 5.777683 4.586394 3.579168 3.579160 2.863592 16 17 18 19 16 H 0.000000 17 S 2.449743 0.000000 18 O 3.218884 1.443475 0.000000 19 O 2.863609 1.445291 2.487740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668434 0.7199172 0.6428294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4514667762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928675240062E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 0.000217769 0.000003665 0.001135335 2 6 0.000217772 -0.000003004 0.001135238 3 6 0.000515023 -0.000043258 -0.000138539 4 6 0.000894843 0.000011055 -0.001636433 5 6 0.000894851 -0.000012046 -0.001636305 6 6 0.000515078 0.000043174 -0.000138317 7 6 0.000239051 -0.000156466 0.001610565 8 6 0.000239083 0.000157446 0.001610372 9 1 0.000042731 -0.000003650 -0.000012404 10 1 0.000088708 -0.000004543 -0.000243772 11 1 0.000088712 0.000004392 -0.000243756 12 1 0.000042743 0.000003643 -0.000012369 13 1 0.000044712 -0.000102988 0.000162975 14 1 0.000044709 0.000103078 0.000162888 15 1 0.000028680 -0.000038315 0.000207509 16 1 0.000028678 0.000038460 0.000207501 17 16 -0.001230816 0.000000044 0.000217109 18 8 0.000690427 -0.000000394 -0.002646378 19 8 -0.003602753 -0.000000294 0.000258780 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602753 RMS 0.000815956 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004070224 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25548 # 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 0.697996 -0.712563 -0.375547 2 6 0 0.698015 0.712283 -0.376040 3 6 0 1.869782 1.413072 -0.116485 4 6 0 3.041481 0.697337 0.177848 5 6 0 3.041464 -0.697300 0.178323 6 6 0 1.869745 -1.413205 -0.115516 7 6 0 -0.662096 -1.317867 -0.505120 8 6 0 -0.662061 1.317532 -0.506045 9 1 0 1.876604 2.501196 -0.112444 10 1 0 3.954318 1.241532 0.417889 11 1 0 3.954288 -1.241354 0.418733 12 1 0 1.876538 -2.501327 -0.110731 13 1 0 -0.908129 -1.587434 -1.549446 14 1 0 -0.908080 1.586371 -1.550562 15 1 0 -0.761565 2.267231 0.051186 16 1 0 -0.761623 -2.267171 0.052779 17 16 0 -1.683275 0.000073 0.139257 18 8 0 -2.986961 -0.000137 -0.480778 19 8 0 -1.595846 0.000586 1.581871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424846 0.000000 3 C 2.441008 1.389788 0.000000 4 C 2.790338 2.408080 1.404204 0.000000 5 C 2.408079 2.790339 2.431752 1.394637 0.000000 6 C 1.389788 2.441009 2.826277 2.431752 1.404203 7 C 1.494333 2.447053 3.744258 4.271297 3.816877 8 C 2.447054 1.494334 2.563418 3.816880 4.271300 9 H 3.433160 2.158418 1.088153 2.166822 3.416405 10 H 3.879647 3.393220 2.158767 1.089514 2.156331 11 H 3.393219 3.879649 3.417250 2.156331 1.089514 12 H 2.158417 3.433161 3.914409 3.416405 2.166822 13 H 2.173264 3.040604 4.332805 4.878846 4.401910 14 H 3.040598 2.173263 3.130995 4.401911 4.878842 15 H 3.345384 2.175031 2.771586 4.116281 4.823654 16 H 2.175031 3.345381 4.527375 4.823645 4.116276 17 S 2.538371 2.538369 3.832255 4.776085 4.776087 18 O 3.754668 3.754672 5.071274 6.104292 6.104290 19 O 3.098674 3.098666 4.109757 4.895054 4.895063 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744260 2.635400 0.000000 9 H 3.914409 4.602655 2.828568 0.000000 10 H 3.417250 5.358521 4.708544 2.486947 0.000000 11 H 2.158767 4.708541 5.358525 4.313421 2.482886 12 H 1.088153 2.828566 4.602656 5.002524 4.313421 13 H 3.130989 1.106262 3.096460 5.151369 5.959601 14 H 4.332797 3.096459 1.106262 3.264897 5.257056 15 H 4.527383 3.629366 1.105593 2.653573 4.840050 16 H 2.771584 1.105593 3.629366 5.452052 5.889347 17 S 3.832260 1.787454 1.787455 4.357948 5.779387 18 O 5.071269 2.672453 2.672462 5.481478 7.108495 19 O 4.109776 2.639269 2.639261 4.602354 5.805095 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 5.257052 3.264885 0.000000 14 H 5.959595 5.151358 3.173805 0.000000 15 H 5.889357 5.452059 4.176356 1.746606 0.000000 16 H 4.840045 2.653575 1.746606 4.176355 4.534402 17 S 5.779391 4.357954 2.443921 2.443923 2.448941 18 O 7.108493 5.481470 2.825439 2.825454 3.221231 19 O 5.805110 4.602383 3.577696 3.577691 2.859493 16 17 18 19 16 H 0.000000 17 S 2.448941 0.000000 18 O 3.221219 1.443621 0.000000 19 O 2.859506 1.445261 2.487915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698621 0.7180879 0.6410396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3503071930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932795068858E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-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 0.000212649 0.000003478 0.001093221 2 6 0.000212655 -0.000002811 0.001093138 3 6 0.000492183 -0.000042397 -0.000141655 4 6 0.000844755 0.000011177 -0.001584674 5 6 0.000844751 -0.000012170 -0.001584546 6 6 0.000492212 0.000042309 -0.000141446 7 6 0.000232056 -0.000152500 0.001575617 8 6 0.000232082 0.000153497 0.001575468 9 1 0.000040834 -0.000003579 -0.000012873 10 1 0.000082832 -0.000004470 -0.000235450 11 1 0.000082834 0.000004320 -0.000235435 12 1 0.000040841 0.000003571 -0.000012838 13 1 0.000042625 -0.000100935 0.000161068 14 1 0.000042623 0.000101032 0.000160989 15 1 0.000028339 -0.000038979 0.000203154 16 1 0.000028337 0.000039120 0.000203138 17 16 -0.001169897 0.000000052 0.000218390 18 8 0.000716615 -0.000000479 -0.002560466 19 8 -0.003499329 -0.000000235 0.000225200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499329 RMS 0.000790854 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004214505 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49978 # 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 0.699250 -0.712476 -0.368497 2 6 0 0.699268 0.712200 -0.368991 3 6 0 1.872906 1.412929 -0.117441 4 6 0 3.046960 0.697339 0.167589 5 6 0 3.046943 -0.697309 0.168065 6 6 0 1.872870 -1.413064 -0.116471 7 6 0 -0.660538 -1.318831 -0.494846 8 6 0 -0.660502 1.318503 -0.495772 9 1 0 1.879717 2.501064 -0.113473 10 1 0 3.961738 1.241569 0.400028 11 1 0 3.961708 -1.241403 0.400874 12 1 0 1.879652 -2.501195 -0.111757 13 1 0 -0.905028 -1.595530 -1.537808 14 1 0 -0.904980 1.594474 -1.538930 15 1 0 -0.759383 2.264922 0.067380 16 1 0 -0.759441 -2.264851 0.068972 17 16 0 -1.686016 0.000073 0.139755 18 8 0 -2.983574 -0.000140 -0.493334 19 8 0 -1.612875 0.000585 1.583137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424676 0.000000 3 C 2.440870 1.389865 0.000000 4 C 2.790468 2.408277 1.404178 0.000000 5 C 2.408276 2.790469 2.431662 1.394648 0.000000 6 C 1.389865 2.440871 2.825993 2.431662 1.404178 7 C 1.494206 2.447447 3.744768 4.271921 3.817219 8 C 2.447447 1.494207 2.563242 3.817221 4.271923 9 H 3.432984 2.158422 1.088163 2.166766 3.416324 10 H 3.879788 3.393425 2.158786 1.089510 2.156364 11 H 3.393424 3.879789 3.417195 2.156364 1.089510 12 H 2.158421 3.432984 3.914135 3.416324 2.166766 13 H 2.172735 3.043931 4.334188 4.876868 4.397145 14 H 3.043925 2.172735 3.125738 4.397146 4.876863 15 H 3.344024 2.174633 2.772904 4.117719 4.824216 16 H 2.174632 3.344021 4.526596 4.824209 4.117714 17 S 2.540775 2.540774 3.837739 4.784143 4.784145 18 O 3.753158 3.753161 5.071830 6.106607 6.106606 19 O 3.108577 3.108569 4.127632 4.919685 4.919694 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744770 2.637334 0.000000 9 H 3.914135 4.603253 2.827953 0.000000 10 H 3.417195 5.359280 4.708873 2.486930 0.000000 11 H 2.158786 4.708871 5.359283 4.313386 2.482972 12 H 1.088163 2.827951 4.603254 5.002260 4.313386 13 H 3.125733 1.106394 3.104387 5.154184 5.957328 14 H 4.334180 3.104385 1.106394 3.257049 5.250623 15 H 4.526603 3.628933 1.105724 2.655808 4.842199 16 H 2.772903 1.105724 3.628933 5.450907 5.890171 17 S 3.837744 1.787129 1.787129 4.362744 5.788453 18 O 5.071827 2.671225 2.671233 5.481963 7.111772 19 O 4.127649 2.639284 2.639277 4.618341 5.832332 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250620 3.257038 0.000000 14 H 5.957322 5.154173 3.190004 0.000000 15 H 5.890181 5.450915 4.183411 1.746691 0.000000 16 H 4.842195 2.655811 1.746691 4.183410 4.529774 17 S 5.788457 4.362750 2.443381 2.443382 2.448149 18 O 7.111771 5.481956 2.820735 2.820748 3.223653 19 O 5.832345 4.618367 3.576162 3.576157 2.855379 16 17 18 19 16 H 0.000000 17 S 2.448149 0.000000 18 O 3.223643 1.443766 0.000000 19 O 2.855390 1.445234 2.488082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727720 0.7162990 0.6392917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2511190707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936789388460E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 0.000207237 0.000003269 0.001052728 2 6 0.000207246 -0.000002604 0.001052659 3 6 0.000469748 -0.000041544 -0.000143675 4 6 0.000796688 0.000011305 -0.001534153 5 6 0.000796676 -0.000012292 -0.001534026 6 6 0.000469761 0.000041451 -0.000143483 7 6 0.000224982 -0.000148535 0.001540363 8 6 0.000225005 0.000149541 0.001540247 9 1 0.000038954 -0.000003509 -0.000013188 10 1 0.000077220 -0.000004406 -0.000227398 11 1 0.000077220 0.000004257 -0.000227381 12 1 0.000038958 0.000003501 -0.000013157 13 1 0.000040659 -0.000098824 0.000159094 14 1 0.000040657 0.000098926 0.000159021 15 1 0.000027943 -0.000039621 0.000198710 16 1 0.000027940 0.000039758 0.000198687 17 16 -0.001111310 0.000000053 0.000218126 18 8 0.000739950 -0.000000540 -0.002475274 19 8 -0.003395532 -0.000000186 0.000192102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395532 RMS 0.000766115 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004370837 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74408 # 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 0.700507 -0.712388 -0.361491 2 6 0 0.700526 0.712116 -0.361985 3 6 0 1.875980 1.412788 -0.118438 4 6 0 3.052295 0.697343 0.157342 5 6 0 3.052278 -0.697319 0.157819 6 6 0 1.875944 -1.412923 -0.117466 7 6 0 -0.658978 -1.319798 -0.484484 8 6 0 -0.658943 1.319477 -0.485411 9 1 0 1.882779 2.500932 -0.114555 10 1 0 3.968936 1.241606 0.382225 11 1 0 3.968906 -1.241451 0.383073 12 1 0 1.882714 -2.501064 -0.112836 13 1 0 -0.901988 -1.603725 -1.525989 14 1 0 -0.901940 1.602677 -1.527116 15 1 0 -0.757167 2.262518 0.083749 16 1 0 -0.757225 -2.262436 0.085339 17 16 0 -1.688697 0.000073 0.140267 18 8 0 -2.979970 -0.000143 -0.505863 19 8 0 -1.629919 0.000585 1.584282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424504 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790598 2.408472 1.404148 0.000000 5 C 2.408472 2.790599 2.431572 1.394662 0.000000 6 C 1.389946 2.440735 2.825710 2.431572 1.404148 7 C 1.494080 2.447842 3.745267 4.272510 3.817519 8 C 2.447842 1.494080 2.563047 3.817521 4.272513 9 H 3.432808 2.158427 1.088173 2.166709 3.416244 10 H 3.879927 3.393629 2.158803 1.089507 2.156398 11 H 3.393629 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432808 3.913862 3.416244 2.166709 13 H 2.172217 3.047306 4.335627 4.874923 4.392380 14 H 3.047301 2.172217 3.120460 4.392380 4.874918 15 H 3.342621 2.174234 2.774236 4.119125 4.824727 16 H 2.174233 3.342618 4.525767 4.824720 4.119121 17 S 2.543159 2.543157 3.843126 4.792023 4.792025 18 O 3.751539 3.751541 5.072151 6.108563 6.108563 19 O 3.118533 3.118526 4.145467 4.944164 4.944171 6 7 8 9 10 6 C 0.000000 7 C 2.563046 0.000000 8 C 3.745268 2.639274 0.000000 9 H 3.913862 4.603841 2.827317 0.000000 10 H 3.417138 5.359997 4.709152 2.486915 0.000000 11 H 2.158803 4.709151 5.359999 4.313350 2.483057 12 H 1.088173 2.827315 4.603842 5.001997 4.313350 13 H 3.120456 1.106526 3.112392 5.157062 5.955090 14 H 4.335619 3.112390 1.106526 3.249131 5.244177 15 H 4.525773 3.628431 1.105856 2.658097 4.844316 16 H 2.774235 1.105856 3.628431 5.449702 5.890930 17 S 3.843130 1.786811 1.786811 4.367456 5.797306 18 O 5.072149 2.670009 2.670015 5.482228 7.114628 19 O 4.145482 2.639305 2.639299 4.634310 5.859373 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244174 3.249121 0.000000 14 H 5.955084 5.157052 3.206403 0.000000 15 H 5.890938 5.449709 4.190473 1.746778 0.000000 16 H 4.844313 2.658100 1.746778 4.190472 4.524954 17 S 5.797310 4.367462 2.442844 2.442845 2.447366 18 O 7.114627 5.482223 2.816051 2.816061 3.226163 19 O 5.859385 4.634334 3.574560 3.574556 2.851252 16 17 18 19 16 H 0.000000 17 S 2.447366 0.000000 18 O 3.226156 1.443907 0.000000 19 O 2.851260 1.445211 2.488241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755776 0.7145505 0.6375852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1539362409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940660131291E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201680 0.000002922 0.001013679 2 6 0.000201689 -0.000002264 0.001013623 3 6 0.000447650 -0.000040696 -0.000144839 4 6 0.000750626 0.000011323 -0.001484728 5 6 0.000750609 -0.000012300 -0.001484603 6 6 0.000447648 0.000040601 -0.000144660 7 6 0.000217868 -0.000144521 0.001504821 8 6 0.000217887 0.000145525 0.001504731 9 1 0.000037102 -0.000003440 -0.000013383 10 1 0.000071857 -0.000004348 -0.000219583 11 1 0.000071857 0.000004202 -0.000219567 12 1 0.000037104 0.000003432 -0.000013355 13 1 0.000038798 -0.000096650 0.000157055 14 1 0.000038796 0.000096755 0.000156988 15 1 0.000027500 -0.000040236 0.000194174 16 1 0.000027497 0.000040370 0.000194146 17 16 -0.001054952 0.000000059 0.000216668 18 8 0.000760585 -0.000000583 -0.002390891 19 8 -0.003291801 -0.000000151 0.000159726 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291801 RMS 0.000741749 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004539501 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98838 # 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 0.701766 -0.712299 -0.354527 2 6 0 0.701785 0.712032 -0.355021 3 6 0 1.879002 1.412647 -0.119471 4 6 0 3.057486 0.697348 0.147105 5 6 0 3.057468 -0.697331 0.147583 6 6 0 1.878965 -1.412782 -0.118499 7 6 0 -0.657417 -1.320767 -0.474037 8 6 0 -0.657381 1.320452 -0.474964 9 1 0 1.885788 2.500801 -0.115684 10 1 0 3.975916 1.241642 0.364476 11 1 0 3.975885 -1.241498 0.365325 12 1 0 1.885723 -2.500934 -0.113963 13 1 0 -0.899006 -1.612019 -1.513988 14 1 0 -0.898958 1.610979 -1.515121 15 1 0 -0.754921 2.260015 0.100290 16 1 0 -0.754980 -2.259921 0.101878 17 16 0 -1.691318 0.000073 0.140790 18 8 0 -2.976150 -0.000146 -0.518360 19 8 0 -1.646973 0.000584 1.585301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424331 0.000000 3 C 2.440600 1.390030 0.000000 4 C 2.790726 2.408666 1.404116 0.000000 5 C 2.408666 2.790727 2.431482 1.394678 0.000000 6 C 1.390030 2.440600 2.825429 2.431482 1.404116 7 C 1.493953 2.448237 3.745756 4.273068 3.817782 8 C 2.448237 1.493953 2.562833 3.817783 4.273070 9 H 3.432632 2.158435 1.088182 2.166651 3.416166 10 H 3.880065 3.393831 2.158818 1.089504 2.156433 11 H 3.393831 3.880065 3.417080 2.156433 1.089504 12 H 2.158435 3.432632 3.913590 3.416166 2.166651 13 H 2.171709 3.050730 4.337120 4.873011 4.387615 14 H 3.050724 2.171709 3.115162 4.387615 4.873006 15 H 3.341174 2.173834 2.775586 4.120506 4.825188 16 H 2.173833 3.341171 4.524888 4.825182 4.120502 17 S 2.545518 2.545517 3.848413 4.799726 4.799728 18 O 3.749809 3.749811 5.072237 6.110164 6.110163 19 O 3.128532 3.128526 4.163252 4.968483 4.968490 6 7 8 9 10 6 C 0.000000 7 C 2.562832 0.000000 8 C 3.745757 2.641219 0.000000 9 H 3.913590 4.604421 2.826662 0.000000 10 H 3.417080 5.360673 4.709386 2.486900 0.000000 11 H 2.158818 4.709384 5.360675 4.313314 2.483140 12 H 1.088182 2.826661 4.604421 5.001735 4.313314 13 H 3.115158 1.106658 3.120472 5.160002 5.952888 14 H 4.337113 3.120470 1.106658 3.241144 5.237718 15 H 4.524894 3.627858 1.105988 2.660445 4.846411 16 H 2.775586 1.105988 3.627857 5.448437 5.891627 17 S 3.848416 1.786499 1.786499 4.372083 5.805951 18 O 5.072235 2.668805 2.668810 5.482273 7.117067 19 O 4.163265 2.639330 2.639325 4.650251 5.886214 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237716 3.241135 0.000000 14 H 5.952882 5.159993 3.222999 0.000000 15 H 5.891635 5.448444 4.197535 1.746867 0.000000 16 H 4.846408 2.660448 1.746867 4.197533 4.519937 17 S 5.805954 4.372088 2.442312 2.442313 2.446593 18 O 7.117067 5.482270 2.811394 2.811402 3.228763 19 O 5.886225 4.650272 3.572889 3.572886 2.847111 16 17 18 19 16 H 0.000000 17 S 2.446593 0.000000 18 O 3.228758 1.444047 0.000000 19 O 2.847118 1.445192 2.488393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782826 0.7128423 0.6359197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0587824476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944409229464E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 0.000195963 0.000002571 0.000975907 2 6 0.000195973 -0.000001922 0.000975855 3 6 0.000426077 -0.000039858 -0.000145267 4 6 0.000706419 0.000011363 -0.001436329 5 6 0.000706399 -0.000012323 -0.001436209 6 6 0.000426068 0.000039760 -0.000145108 7 6 0.000210748 -0.000140447 0.001469037 8 6 0.000210764 0.000141444 0.001468965 9 1 0.000035286 -0.000003373 -0.000013481 10 1 0.000066732 -0.000004296 -0.000211979 11 1 0.000066731 0.000004152 -0.000211963 12 1 0.000035286 0.000003363 -0.000013455 13 1 0.000037031 -0.000094408 0.000154951 14 1 0.000037029 0.000094515 0.000154888 15 1 0.000027018 -0.000040822 0.000189550 16 1 0.000027015 0.000040952 0.000189519 17 16 -0.001000745 0.000000062 0.000214282 18 8 0.000778667 -0.000000611 -0.002307409 19 8 -0.003188460 -0.000000122 0.000128248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188460 RMS 0.000717769 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004721049 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23268 # 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 0.703027 -0.712209 -0.347601 2 6 0 0.703046 0.711947 -0.348095 3 6 0 1.881969 1.412507 -0.120539 4 6 0 3.062534 0.697354 0.136878 5 6 0 3.062517 -0.697343 0.137357 6 6 0 1.881933 -1.412643 -0.119566 7 6 0 -0.655856 -1.321737 -0.463506 8 6 0 -0.655820 1.321430 -0.464433 9 1 0 1.888742 2.500671 -0.116856 10 1 0 3.982681 1.241676 0.346775 11 1 0 3.982649 -1.241545 0.347626 12 1 0 1.888676 -2.500804 -0.115132 13 1 0 -0.896080 -1.620408 -1.501806 14 1 0 -0.896032 1.619377 -1.502944 15 1 0 -0.752647 2.257411 0.116998 16 1 0 -0.752706 -2.257306 0.118584 17 16 0 -1.693879 0.000073 0.141322 18 8 0 -2.972114 -0.000150 -0.530823 19 8 0 -1.664032 0.000584 1.586190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424157 0.000000 3 C 2.440467 1.390117 0.000000 4 C 2.790853 2.408858 1.404080 0.000000 5 C 2.408858 2.790854 2.431393 1.394697 0.000000 6 C 1.390117 2.440467 2.825149 2.431392 1.404080 7 C 1.493828 2.448633 3.746234 4.273595 3.818010 8 C 2.448633 1.493828 2.562603 3.818011 4.273596 9 H 3.432457 2.158443 1.088191 2.166592 3.416089 10 H 3.880200 3.394033 2.158832 1.089501 2.156468 11 H 3.394033 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432457 3.913320 3.416089 2.166592 13 H 2.171212 3.054199 4.338666 4.871133 4.382852 14 H 3.054195 2.171211 3.109844 4.382852 4.871128 15 H 3.339683 2.173434 2.776957 4.121867 4.825605 16 H 2.173433 3.339681 4.523960 4.825599 4.121864 17 S 2.547852 2.547851 3.853599 4.807253 4.807255 18 O 3.747968 3.747970 5.072086 6.111409 6.111409 19 O 3.138565 3.138560 4.180978 4.992637 4.992643 6 7 8 9 10 6 C 0.000000 7 C 2.562602 0.000000 8 C 3.746235 2.643166 0.000000 9 H 3.913320 4.604991 2.825989 0.000000 10 H 3.417020 5.361312 4.709576 2.486886 0.000000 11 H 2.158832 4.709575 5.361313 4.313279 2.483222 12 H 1.088191 2.825988 4.604991 5.001475 4.313279 13 H 3.109841 1.106788 3.128622 5.163004 5.950722 14 H 4.338660 3.128620 1.106788 3.233093 5.231249 15 H 4.523966 3.627210 1.106119 2.662855 4.848489 16 H 2.776957 1.106119 3.627209 5.447111 5.892269 17 S 3.853603 1.786194 1.786194 4.376621 5.814388 18 O 5.072085 2.667616 2.667620 5.482097 7.119093 19 O 4.180990 2.639356 2.639352 4.666155 5.912852 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231247 3.233084 0.000000 14 H 5.950716 5.162995 3.239784 0.000000 15 H 5.892276 5.447117 4.204590 1.746958 0.000000 16 H 4.848486 2.662858 1.746957 4.204588 4.514717 17 S 5.814391 4.376626 2.441784 2.441785 2.445830 18 O 7.119092 5.482095 2.806771 2.806778 3.231453 19 O 5.912862 4.666173 3.571146 3.571143 2.842959 16 17 18 19 16 H 0.000000 17 S 2.445830 0.000000 18 O 3.231448 1.444183 0.000000 19 O 2.842965 1.445176 2.488538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808904 0.7111745 0.6342949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9656760199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948038617644E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 0.000190163 0.000002169 0.000939294 2 6 0.000190173 -0.000001534 0.000939252 3 6 0.000404995 -0.000039024 -0.000145113 4 6 0.000664031 0.000011356 -0.001388868 5 6 0.000664009 -0.000012298 -0.001388757 6 6 0.000404980 0.000038924 -0.000144967 7 6 0.000203644 -0.000136315 0.001433044 8 6 0.000203657 0.000137300 0.001432984 9 1 0.000033512 -0.000003305 -0.000013502 10 1 0.000061836 -0.000004247 -0.000204570 11 1 0.000061835 0.000004107 -0.000204554 12 1 0.000033510 0.000003296 -0.000013478 13 1 0.000035352 -0.000092102 0.000152782 14 1 0.000035351 0.000092210 0.000152722 15 1 0.000026504 -0.000041376 0.000184846 16 1 0.000026502 0.000041502 0.000184812 17 16 -0.000948571 0.000000064 0.000211202 18 8 0.000794272 -0.000000627 -0.002224947 19 8 -0.003085756 -0.000000101 0.000097819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085756 RMS 0.000694181 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004914224 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47698 # 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 0.704288 -0.712120 -0.340712 2 6 0 0.704307 0.711862 -0.341207 3 6 0 1.884882 1.412367 -0.121639 4 6 0 3.067442 0.697361 0.126659 5 6 0 3.067424 -0.697357 0.127139 6 6 0 1.884845 -1.412504 -0.120664 7 6 0 -0.654295 -1.322707 -0.452892 8 6 0 -0.654259 1.322407 -0.453820 9 1 0 1.891638 2.500541 -0.118065 10 1 0 3.989233 1.241710 0.329122 11 1 0 3.989202 -1.241591 0.329974 12 1 0 1.891573 -2.500676 -0.116339 13 1 0 -0.893208 -1.628888 -1.489444 14 1 0 -0.893161 1.627866 -1.490587 15 1 0 -0.750347 2.254703 0.133870 16 1 0 -0.750405 -2.254587 0.135454 17 16 0 -1.696380 0.000073 0.141863 18 8 0 -2.967865 -0.000153 -0.543248 19 8 0 -1.681090 0.000583 1.586946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423982 0.000000 3 C 2.440336 1.390206 0.000000 4 C 2.790979 2.409048 1.404042 0.000000 5 C 2.409048 2.790980 2.431303 1.394718 0.000000 6 C 1.390206 2.440336 2.824872 2.431303 1.404042 7 C 1.493703 2.449029 3.746702 4.274093 3.818205 8 C 2.449029 1.493703 2.562357 3.818206 4.274095 9 H 3.432282 2.158453 1.088201 2.166533 3.416014 10 H 3.880334 3.394233 2.158843 1.089498 2.156505 11 H 3.394233 3.880334 3.416959 2.156505 1.089498 12 H 2.158453 3.432283 3.913052 3.416014 2.166533 13 H 2.170724 3.057714 4.340266 4.869288 4.378093 14 H 3.057710 2.170724 3.104509 4.378093 4.869284 15 H 3.338148 2.173033 2.778353 4.123212 4.825980 16 H 2.173033 3.338145 4.522984 4.825974 4.123209 17 S 2.550158 2.550157 3.858684 4.814607 4.814608 18 O 3.746015 3.746016 5.071698 6.112302 6.112301 19 O 3.148625 3.148620 4.198637 5.016622 5.016627 6 7 8 9 10 6 C 0.000000 7 C 2.562356 0.000000 8 C 3.746703 2.645114 0.000000 9 H 3.913052 4.605552 2.825300 0.000000 10 H 3.416959 5.361915 4.709727 2.486873 0.000000 11 H 2.158843 4.709726 5.361916 4.313243 2.483301 12 H 1.088201 2.825300 4.605553 5.001217 4.313243 13 H 3.104506 1.106917 3.136839 5.166066 5.948592 14 H 4.340260 3.136837 1.106917 3.224978 5.224770 15 H 4.522989 3.626483 1.106250 2.665331 4.850556 16 H 2.778353 1.106250 3.626482 5.445724 5.892858 17 S 3.858687 1.785895 1.785895 4.381070 5.822622 18 O 5.071697 2.666444 2.666447 5.481699 7.120707 19 O 4.198648 2.639383 2.639380 4.682012 5.939283 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224768 3.224970 0.000000 14 H 5.948587 5.166058 3.256754 0.000000 15 H 5.892864 5.445730 4.211632 1.747050 0.000000 16 H 4.850554 2.665335 1.747050 4.211630 4.509291 17 S 5.822624 4.381075 2.441263 2.441263 2.445077 18 O 7.120707 5.481697 2.802190 2.802195 3.234232 19 O 5.939292 4.682029 3.569329 3.569327 2.838798 16 17 18 19 16 H 0.000000 17 S 2.445077 0.000000 18 O 3.234229 1.444317 0.000000 19 O 2.838802 1.445164 2.488678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834038 0.7095468 0.6327103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8746284431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951550233731E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 0.000184284 0.000001759 0.000903739 2 6 0.000184294 -0.000001140 0.000903703 3 6 0.000384485 -0.000038198 -0.000144459 4 6 0.000623368 0.000011361 -0.001342314 5 6 0.000623347 -0.000012281 -0.001342211 6 6 0.000384466 0.000038098 -0.000144329 7 6 0.000196569 -0.000132110 0.001396903 8 6 0.000196581 0.000133079 0.001396851 9 1 0.000031780 -0.000003239 -0.000013456 10 1 0.000057159 -0.000004202 -0.000197332 11 1 0.000057158 0.000004065 -0.000197319 12 1 0.000031778 0.000003230 -0.000013436 13 1 0.000033750 -0.000089736 0.000150557 14 1 0.000033750 0.000089843 0.000150500 15 1 0.000025965 -0.000041897 0.000180066 16 1 0.000025963 0.000042020 0.000180031 17 16 -0.000898386 0.000000065 0.000207550 18 8 0.000807570 -0.000000633 -0.002143553 19 8 -0.002983880 -0.000000083 0.000068508 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983880 RMS 0.000670991 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005122208 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72127 # 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 0.705548 -0.712030 -0.333858 2 6 0 0.705567 0.711777 -0.334353 3 6 0 1.887738 1.412229 -0.122769 4 6 0 3.072208 0.697369 0.116449 5 6 0 3.072190 -0.697372 0.116929 6 6 0 1.887701 -1.412367 -0.121793 7 6 0 -0.652735 -1.323676 -0.442196 8 6 0 -0.652699 1.323384 -0.443125 9 1 0 1.894476 2.500413 -0.119309 10 1 0 3.995575 1.241743 0.311513 11 1 0 3.995543 -1.241636 0.312366 12 1 0 1.894411 -2.500548 -0.117581 13 1 0 -0.890389 -1.637458 -1.476900 14 1 0 -0.890341 1.636444 -1.478050 15 1 0 -0.748021 2.251890 0.150901 16 1 0 -0.748080 -2.251762 0.152482 17 16 0 -1.698822 0.000073 0.142412 18 8 0 -2.963403 -0.000157 -0.555632 19 8 0 -1.698144 0.000583 1.587566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423808 0.000000 3 C 2.440207 1.390298 0.000000 4 C 2.791104 2.409237 1.404002 0.000000 5 C 2.409237 2.791104 2.431214 1.394741 0.000000 6 C 1.390298 2.440207 2.824596 2.431214 1.404002 7 C 1.493579 2.449425 3.747161 4.274565 3.818369 8 C 2.449425 1.493579 2.562096 3.818370 4.274566 9 H 3.432109 2.158464 1.088210 2.166472 3.415940 10 H 3.880466 3.394431 2.158853 1.089496 2.156541 11 H 3.394431 3.880466 3.416898 2.156541 1.089496 12 H 2.158464 3.432109 3.912786 3.415940 2.166472 13 H 2.170247 3.061273 4.341917 4.867479 4.373338 14 H 3.061269 2.170247 3.099158 4.373338 4.867475 15 H 3.336567 2.172634 2.779775 4.124545 4.826315 16 H 2.172633 3.336565 4.521961 4.826310 4.124543 17 S 2.552434 2.552433 3.863666 4.821786 4.821788 18 O 3.743948 3.743949 5.071072 6.112842 6.112842 19 O 3.158706 3.158702 4.216223 5.040432 5.040436 6 7 8 9 10 6 C 0.000000 7 C 2.562096 0.000000 8 C 3.747161 2.647061 0.000000 9 H 3.912786 4.606104 2.824598 0.000000 10 H 3.416898 5.362484 4.709840 2.486860 0.000000 11 H 2.158853 4.709839 5.362485 4.313207 2.483379 12 H 1.088210 2.824597 4.606105 5.000961 4.313207 13 H 3.099155 1.107046 3.145119 5.169187 5.946500 14 H 4.341912 3.145117 1.107046 3.216804 5.218285 15 H 4.521965 3.625675 1.106380 2.667877 4.852618 16 H 2.779775 1.106380 3.625675 5.444276 5.893397 17 S 3.863669 1.785603 1.785603 4.385429 5.830652 18 O 5.071071 2.665288 2.665291 5.481078 7.121912 19 O 4.216233 2.639409 2.639406 4.697818 5.965503 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218284 3.216797 0.000000 14 H 5.946495 5.169180 3.273902 0.000000 15 H 5.893403 5.444281 4.218653 1.747143 0.000000 16 H 4.852616 2.667881 1.747143 4.218651 4.503652 17 S 5.830654 4.385433 2.440747 2.440747 2.444335 18 O 7.121912 5.481077 2.797656 2.797661 3.237101 19 O 5.965511 4.697833 3.567436 3.567434 2.834629 16 17 18 19 16 H 0.000000 17 S 2.444335 0.000000 18 O 3.237099 1.444448 0.000000 19 O 2.834633 1.445155 2.488811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858252 0.7079591 0.6311656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7856505155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954946019625E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 0.000178330 0.000001393 0.000869165 2 6 0.000178338 -0.000000793 0.000869135 3 6 0.000364604 -0.000037382 -0.000143380 4 6 0.000584353 0.000011412 -0.001296622 5 6 0.000584331 -0.000012307 -0.001296524 6 6 0.000364586 0.000037281 -0.000143265 7 6 0.000189551 -0.000127864 0.001360647 8 6 0.000189563 0.000128814 0.001360602 9 1 0.000030095 -0.000003173 -0.000013361 10 1 0.000052694 -0.000004159 -0.000190263 11 1 0.000052693 0.000004026 -0.000190251 12 1 0.000030093 0.000003164 -0.000013341 13 1 0.000032220 -0.000087308 0.000148276 14 1 0.000032219 0.000087415 0.000148222 15 1 0.000025404 -0.000042382 0.000175222 16 1 0.000025402 0.000042501 0.000175186 17 16 -0.000850126 0.000000067 0.000203461 18 8 0.000818629 -0.000000631 -0.002063322 19 8 -0.002882978 -0.000000073 0.000040413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882978 RMS 0.000648203 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005343806 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96557 # 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 0.706805 -0.711941 -0.327040 2 6 0 0.706824 0.711692 -0.327535 3 6 0 1.890536 1.412092 -0.123928 4 6 0 3.076834 0.697377 0.106247 5 6 0 3.076816 -0.697388 0.106728 6 6 0 1.890499 -1.412231 -0.122951 7 6 0 -0.651176 -1.324644 -0.431421 8 6 0 -0.651140 1.324360 -0.432350 9 1 0 1.897254 2.500285 -0.120585 10 1 0 4.001709 1.241775 0.293947 11 1 0 4.001677 -1.241680 0.294802 12 1 0 1.897188 -2.500422 -0.118856 13 1 0 -0.887621 -1.646112 -1.464177 14 1 0 -0.887573 1.645108 -1.465331 15 1 0 -0.745672 2.248969 0.168088 16 1 0 -0.745731 -2.248829 0.169667 17 16 0 -1.701205 0.000074 0.142967 18 8 0 -2.958729 -0.000161 -0.567971 19 8 0 -1.715188 0.000583 1.588048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423633 0.000000 3 C 2.440080 1.390392 0.000000 4 C 2.791228 2.409423 1.403959 0.000000 5 C 2.409423 2.791228 2.431125 1.394765 0.000000 6 C 1.390392 2.440080 2.824324 2.431125 1.403959 7 C 1.493456 2.449821 3.747610 4.275010 3.818504 8 C 2.449821 1.493457 2.561823 3.818505 4.275011 9 H 3.431937 2.158476 1.088219 2.166411 3.415868 10 H 3.880596 3.394628 2.158861 1.089493 2.156579 11 H 3.394628 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431937 3.912523 3.415868 2.166411 13 H 2.169781 3.064874 4.343620 4.865704 4.368590 14 H 3.064870 2.169781 3.093792 4.368590 4.865700 15 H 3.334940 2.172235 2.781228 4.125871 4.826613 16 H 2.172235 3.334938 4.520890 4.826609 4.125869 17 S 2.554678 2.554677 3.868544 4.828792 4.828794 18 O 3.741767 3.741767 5.070208 6.113031 6.113031 19 O 3.168801 3.168798 4.233730 5.064063 5.064067 6 7 8 9 10 6 C 0.000000 7 C 2.561822 0.000000 8 C 3.747610 2.649004 0.000000 9 H 3.912523 4.606648 2.823882 0.000000 10 H 3.416835 5.363022 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363023 4.313172 2.483455 12 H 1.088219 2.823882 4.606648 5.000707 4.313172 13 H 3.093790 1.107173 3.153457 5.172367 5.944446 14 H 4.343615 3.153456 1.107173 3.208572 5.211796 15 H 4.520894 3.624783 1.106510 2.670497 4.854679 16 H 2.781228 1.106510 3.624782 5.442766 5.893891 17 S 3.868546 1.785318 1.785318 4.389696 5.838480 18 O 5.070207 2.664152 2.664154 5.480234 7.122711 19 O 4.233738 2.639433 2.639431 4.713564 5.991509 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 5.211795 3.208566 0.000000 14 H 5.944441 5.172360 3.291220 0.000000 15 H 5.893896 5.442771 4.225647 1.747239 0.000000 16 H 4.854678 2.670500 1.747239 4.225645 4.497797 17 S 5.838482 4.389700 2.440237 2.440237 2.443604 18 O 7.122711 5.480232 2.793175 2.793179 3.240060 19 O 5.991515 4.713577 3.565466 3.565465 2.830457 16 17 18 19 16 H 0.000000 17 S 2.443605 0.000000 18 O 3.240058 1.444576 0.000000 19 O 2.830460 1.445149 2.488939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881571 0.7064113 0.6296606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6987493406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958227920354E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172407 0.000000914 0.000835537 2 6 0.000172416 -0.000000334 0.000835510 3 6 0.000345189 -0.000036571 -0.000141979 4 6 0.000547019 0.000011355 -0.001251741 5 6 0.000547000 -0.000012225 -0.001251654 6 6 0.000345171 0.000036471 -0.000141877 7 6 0.000182593 -0.000123567 0.001324325 8 6 0.000182602 0.000124495 0.001324283 9 1 0.000028460 -0.000003109 -0.000013225 10 1 0.000048434 -0.000004118 -0.000183352 11 1 0.000048432 0.000003990 -0.000183341 12 1 0.000028457 0.000003099 -0.000013208 13 1 0.000030757 -0.000084830 0.000145945 14 1 0.000030757 0.000084936 0.000145893 15 1 0.000024826 -0.000042832 0.000170319 16 1 0.000024824 0.000042947 0.000170281 17 16 -0.000803728 0.000000066 0.000199023 18 8 0.000827556 -0.000000624 -0.001984306 19 8 -0.002783171 -0.000000064 0.000013564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783171 RMS 0.000625819 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005580597 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20987 # 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 0.708059 -0.711851 -0.320254 2 6 0 0.708078 0.711608 -0.320750 3 6 0 1.893275 1.411957 -0.125114 4 6 0 3.081320 0.697387 0.096053 5 6 0 3.081302 -0.697405 0.096535 6 6 0 1.893238 -1.412096 -0.124136 7 6 0 -0.649619 -1.325610 -0.420567 8 6 0 -0.649583 1.325333 -0.421496 9 1 0 1.899972 2.500159 -0.121891 10 1 0 4.007637 1.241806 0.276423 11 1 0 4.007605 -1.241724 0.277279 12 1 0 1.899906 -2.500297 -0.120160 13 1 0 -0.884903 -1.654848 -1.451272 14 1 0 -0.884855 1.653854 -1.452433 15 1 0 -0.743301 2.245936 0.185427 16 1 0 -0.743361 -2.245784 0.187002 17 16 0 -1.703529 0.000074 0.143527 18 8 0 -2.953843 -0.000165 -0.580264 19 8 0 -1.732220 0.000582 1.588390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423459 0.000000 3 C 2.439955 1.390488 0.000000 4 C 2.791350 2.409607 1.403915 0.000000 5 C 2.409607 2.791350 2.431037 1.394791 0.000000 6 C 1.390488 2.439955 2.824054 2.431037 1.403915 7 C 1.493335 2.450216 3.748049 4.275432 3.818613 8 C 2.450216 1.493335 2.561537 3.818614 4.275432 9 H 3.431766 2.158489 1.088228 2.166350 3.415797 10 H 3.880724 3.394822 2.158867 1.089490 2.156617 11 H 3.394822 3.880724 3.416772 2.156617 1.089490 12 H 2.158489 3.431766 3.912262 3.415797 2.166350 13 H 2.169325 3.068515 4.345373 4.863965 4.363850 14 H 3.068511 2.169325 3.088414 4.363850 4.863961 15 H 3.333266 2.171838 2.782713 4.127193 4.826877 16 H 2.171837 3.333264 4.519772 4.826874 4.127191 17 S 2.556890 2.556889 3.873317 4.835626 4.835627 18 O 3.739469 3.739470 5.069103 6.112870 6.112870 19 O 3.178906 3.178903 4.251151 5.087512 5.087515 6 7 8 9 10 6 C 0.000000 7 C 2.561537 0.000000 8 C 3.748050 2.650942 0.000000 9 H 3.912262 4.607182 2.823156 0.000000 10 H 3.416772 5.363530 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363531 4.313136 2.483530 12 H 1.088228 2.823156 4.607183 5.000456 4.313136 13 H 3.088412 1.107298 3.161850 5.175603 5.942431 14 H 4.345368 3.161848 1.107298 3.200287 5.205306 15 H 4.519775 3.623802 1.106639 2.673194 4.856745 16 H 2.782714 1.106639 3.623802 5.441195 5.894342 17 S 3.873319 1.785039 1.785039 4.393870 5.846108 18 O 5.069103 2.663036 2.663037 5.479165 7.123104 19 O 4.251159 2.639454 2.639452 4.729245 6.017296 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 5.205305 3.200281 0.000000 14 H 5.942427 5.175597 3.308702 0.000000 15 H 5.894346 5.441199 4.232606 1.747336 0.000000 16 H 4.856744 2.673197 1.747336 4.232605 4.491721 17 S 5.846110 4.393873 2.439734 2.439734 2.442886 18 O 7.123104 5.479164 2.788754 2.788757 3.243108 19 O 6.017302 4.729257 3.563417 3.563416 2.826284 16 17 18 19 16 H 0.000000 17 S 2.442886 0.000000 18 O 3.243106 1.444701 0.000000 19 O 2.826286 1.445147 2.489061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904015 0.7049032 0.6281950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6139312944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961397883149E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 0.000166462 0.000000460 0.000802792 2 6 0.000166469 0.000000100 0.000802769 3 6 0.000326395 -0.000035770 -0.000140273 4 6 0.000511248 0.000011322 -0.001207676 5 6 0.000511229 -0.000012165 -0.001207595 6 6 0.000326378 0.000035670 -0.000140186 7 6 0.000175707 -0.000119238 0.001287974 8 6 0.000175715 0.000120143 0.001287934 9 1 0.000026874 -0.000003044 -0.000013053 10 1 0.000044370 -0.000004079 -0.000176591 11 1 0.000044369 0.000003955 -0.000176580 12 1 0.000026872 0.000003035 -0.000013039 13 1 0.000029357 -0.000082303 0.000143567 14 1 0.000029357 0.000082407 0.000143516 15 1 0.000024233 -0.000043243 0.000165364 16 1 0.000024231 0.000043356 0.000165327 17 16 -0.000759141 0.000000067 0.000194310 18 8 0.000834431 -0.000000612 -0.001906565 19 8 -0.002684555 -0.000000059 -0.000011995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684555 RMS 0.000603842 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005833364 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45417 # 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 0.709308 -0.711762 -0.313502 2 6 0 0.709328 0.711523 -0.313997 3 6 0 1.895955 1.411823 -0.126325 4 6 0 3.085667 0.697397 0.085868 5 6 0 3.085649 -0.697422 0.086350 6 6 0 1.895918 -1.411963 -0.125347 7 6 0 -0.648064 -1.326571 -0.409636 8 6 0 -0.648028 1.326302 -0.410565 9 1 0 1.902627 2.500035 -0.123225 10 1 0 4.013361 1.241836 0.258941 11 1 0 4.013328 -1.241766 0.259798 12 1 0 1.902561 -2.500173 -0.121492 13 1 0 -0.882235 -1.663663 -1.438187 14 1 0 -0.882187 1.662678 -1.439353 15 1 0 -0.740909 2.242790 0.202912 16 1 0 -0.740968 -2.242627 0.204485 17 16 0 -1.705794 0.000074 0.144093 18 8 0 -2.948746 -0.000169 -0.592508 19 8 0 -1.749235 0.000582 1.588588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409789 1.403868 0.000000 5 C 2.409789 2.791471 2.430950 1.394819 0.000000 6 C 1.390585 2.439832 2.823787 2.430950 1.403868 7 C 1.493215 2.450609 3.748480 4.275830 3.818697 8 C 2.450609 1.493215 2.561241 3.818697 4.275830 9 H 3.431597 2.158502 1.088237 2.166289 3.415727 10 H 3.880850 3.395015 2.158873 1.089488 2.156655 11 H 3.395015 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431597 3.912005 3.415727 2.166289 13 H 2.168880 3.072195 4.347176 4.862262 4.359121 14 H 3.072192 2.168880 3.083025 4.359121 4.862259 15 H 3.331545 2.171442 2.784234 4.128514 4.827109 16 H 2.171442 3.331544 4.518607 4.827106 4.128513 17 S 2.559066 2.559066 3.877984 4.842288 4.842289 18 O 3.737054 3.737055 5.067759 6.112360 6.112360 19 O 3.189015 3.189012 4.268483 5.110773 5.110776 6 7 8 9 10 6 C 0.000000 7 C 2.561241 0.000000 8 C 3.748480 2.652873 0.000000 9 H 3.912005 4.607708 2.822420 0.000000 10 H 3.416708 5.364009 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364010 4.313101 2.483603 12 H 1.088237 2.822420 4.607708 5.000208 4.313101 13 H 3.083023 1.107422 3.170292 5.178896 5.940457 14 H 4.347171 3.170290 1.107422 3.191951 5.198817 15 H 4.518610 3.622731 1.106767 2.675971 4.858819 16 H 2.784234 1.106767 3.622730 5.439561 5.894751 17 S 3.877986 1.784767 1.784767 4.397950 5.853536 18 O 5.067758 2.661940 2.661941 5.477871 7.123095 19 O 4.268489 2.639472 2.639471 4.744857 6.042862 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198816 3.191946 0.000000 14 H 5.940453 5.178890 3.326341 0.000000 15 H 5.894755 5.439565 4.239524 1.747434 0.000000 16 H 4.858819 2.675974 1.747434 4.239522 4.485417 17 S 5.853538 4.397953 2.439238 2.439238 2.442179 18 O 7.123094 5.477870 2.784396 2.784398 3.246245 19 O 6.042867 4.744867 3.561288 3.561287 2.822112 16 17 18 19 16 H 0.000000 17 S 2.442179 0.000000 18 O 3.246244 1.444823 0.000000 19 O 2.822114 1.445149 2.489178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925604 0.7034347 0.6267685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5312016672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964457856108E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000160526 -0.000000003 0.000770899 2 6 0.000160533 0.000000542 0.000770880 3 6 0.000308187 -0.000034978 -0.000138313 4 6 0.000477012 0.000011280 -0.001164406 5 6 0.000476996 -0.000012095 -0.001164334 6 6 0.000308172 0.000034879 -0.000138239 7 6 0.000168903 -0.000114885 0.001251629 8 6 0.000168910 0.000115766 0.001251590 9 1 0.000025339 -0.000002981 -0.000012854 10 1 0.000040498 -0.000004041 -0.000169974 11 1 0.000040498 0.000003921 -0.000169966 12 1 0.000025337 0.000002972 -0.000012841 13 1 0.000028017 -0.000079731 0.000141144 14 1 0.000028016 0.000079833 0.000141095 15 1 0.000023628 -0.000043617 0.000160365 16 1 0.000023627 0.000043725 0.000160328 17 16 -0.000716319 0.000000066 0.000189382 18 8 0.000839335 -0.000000598 -0.001830147 19 8 -0.002587213 -0.000000056 -0.000036239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587213 RMS 0.000582273 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006103141 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69847 # 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 0.710553 -0.711673 -0.306782 2 6 0 0.710572 0.711439 -0.307277 3 6 0 1.898575 1.411691 -0.127563 4 6 0 3.089876 0.697408 0.075691 5 6 0 3.089857 -0.697440 0.076174 6 6 0 1.898537 -1.411832 -0.126583 7 6 0 -0.646512 -1.327527 -0.398629 8 6 0 -0.646476 1.327266 -0.399558 9 1 0 1.905220 2.499912 -0.124585 10 1 0 4.018881 1.241866 0.241501 11 1 0 4.018848 -1.241808 0.242359 12 1 0 1.905153 -2.500051 -0.122851 13 1 0 -0.879615 -1.672553 -1.424922 14 1 0 -0.879567 1.671577 -1.426093 15 1 0 -0.738497 2.239529 0.220541 16 1 0 -0.738556 -2.239353 0.222111 17 16 0 -1.707999 0.000074 0.144663 18 8 0 -2.943439 -0.000173 -0.604699 19 8 0 -1.766230 0.000582 1.588642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423113 0.000000 3 C 2.439711 1.390683 0.000000 4 C 2.791590 2.409968 1.403820 0.000000 5 C 2.409968 2.791590 2.430863 1.394848 0.000000 6 C 1.390683 2.439711 2.823523 2.430863 1.403820 7 C 1.493097 2.451001 3.748901 4.276206 3.818757 8 C 2.451001 1.493097 2.560936 3.818757 4.276206 9 H 3.431429 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395205 2.158876 1.089485 2.156693 11 H 3.395205 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431429 3.911750 3.415659 2.166227 13 H 2.168446 3.075913 4.349027 4.860597 4.354405 14 H 3.075910 2.168446 3.077628 4.354405 4.860595 15 H 3.329777 2.171049 2.785792 4.129837 4.827310 16 H 2.171048 3.329775 4.517395 4.827307 4.129836 17 S 2.561207 2.561206 3.882543 4.848777 4.848778 18 O 3.734521 3.734521 5.066174 6.111500 6.111500 19 O 3.199124 3.199121 4.285718 5.133843 5.133846 6 7 8 9 10 6 C 0.000000 7 C 2.560936 0.000000 8 C 3.748902 2.654793 0.000000 9 H 3.911750 4.608224 2.821677 0.000000 10 H 3.416644 5.364461 4.709969 2.486818 0.000000 11 H 2.158876 4.709968 5.364461 4.313066 2.483674 12 H 1.088245 2.821677 4.608224 4.999963 4.313066 13 H 3.077626 1.107545 3.178779 5.182242 5.938523 14 H 4.349023 3.178778 1.107545 3.183567 5.192332 15 H 4.517398 3.621564 1.106895 2.678833 4.860907 16 H 2.785792 1.106895 3.621564 5.437866 5.895123 17 S 3.882545 1.784502 1.784502 4.401935 5.860766 18 O 5.066173 2.660866 2.660867 5.476351 7.122683 19 O 4.285724 2.639486 2.639485 4.760393 6.068203 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192332 3.183563 0.000000 14 H 5.938520 5.182238 3.344130 0.000000 15 H 5.895126 5.437869 4.246392 1.747534 0.000000 16 H 4.860906 2.678836 1.747534 4.246391 4.478883 17 S 5.860768 4.401938 2.438749 2.438749 2.441486 18 O 7.122683 5.476350 2.780106 2.780109 3.249470 19 O 6.068207 4.760402 3.559078 3.559077 2.817946 16 17 18 19 16 H 0.000000 17 S 2.441486 0.000000 18 O 3.249470 1.444941 0.000000 19 O 2.817948 1.445153 2.489290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946357 0.7020057 0.6253809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4505648944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967409786205E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000154616 -0.000000474 0.000739832 2 6 0.000154622 0.000000993 0.000739816 3 6 0.000290566 -0.000034197 -0.000136132 4 6 0.000444273 0.000011226 -0.001121923 5 6 0.000444258 -0.000012014 -0.001121857 6 6 0.000290552 0.000034099 -0.000136069 7 6 0.000162185 -0.000110519 0.001215324 8 6 0.000162192 0.000111374 0.001215285 9 1 0.000023855 -0.000002919 -0.000012631 10 1 0.000036813 -0.000004003 -0.000163500 11 1 0.000036812 0.000003888 -0.000163492 12 1 0.000023853 0.000002910 -0.000012619 13 1 0.000026733 -0.000077120 0.000138679 14 1 0.000026734 0.000077220 0.000138632 15 1 0.000023014 -0.000043950 0.000155329 16 1 0.000023013 0.000044055 0.000155292 17 16 -0.000675218 0.000000064 0.000184281 18 8 0.000842341 -0.000000581 -0.001755089 19 8 -0.002491214 -0.000000053 -0.000059157 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491214 RMS 0.000561111 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006391168 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94277 # 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 0.711791 -0.711585 -0.300094 2 6 0 0.711811 0.711356 -0.300589 3 6 0 1.901132 1.411560 -0.128824 4 6 0 3.093945 0.697419 0.065524 5 6 0 3.093927 -0.697458 0.066007 6 6 0 1.901094 -1.411702 -0.127844 7 6 0 -0.644964 -1.328478 -0.387547 8 6 0 -0.644927 1.328224 -0.388477 9 1 0 1.907748 2.499790 -0.125971 10 1 0 4.024200 1.241894 0.224101 11 1 0 4.024167 -1.241848 0.224961 12 1 0 1.907681 -2.499930 -0.124235 13 1 0 -0.877043 -1.681513 -1.411475 14 1 0 -0.876995 1.680548 -1.412653 15 1 0 -0.736065 2.236150 0.238309 16 1 0 -0.736125 -2.235962 0.239875 17 16 0 -1.710146 0.000074 0.145236 18 8 0 -2.937922 -0.000177 -0.616834 19 8 0 -1.783201 0.000582 1.588550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439593 1.390782 0.000000 4 C 2.791707 2.410145 1.403771 0.000000 5 C 2.410145 2.791707 2.430777 1.394878 0.000000 6 C 1.390782 2.439593 2.823263 2.430777 1.403771 7 C 1.492980 2.451391 3.749314 4.276561 3.818796 8 C 2.451391 1.492980 2.560622 3.818796 4.276561 9 H 3.431263 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395393 2.158879 1.089483 2.156731 11 H 3.395393 3.881097 3.416580 2.156731 1.089483 12 H 2.158531 3.431263 3.911499 3.415593 2.166166 13 H 2.168023 3.079667 4.350926 4.858971 4.349704 14 H 3.079664 2.168023 3.072225 4.349703 4.858968 15 H 3.327959 2.170657 2.787391 4.131166 4.827483 16 H 2.170657 3.327958 4.516136 4.827480 4.131165 17 S 2.563310 2.563309 3.886995 4.855094 4.855095 18 O 3.731867 3.731868 5.064346 6.110293 6.110293 19 O 3.209228 3.209226 4.302853 5.156719 5.156721 6 7 8 9 10 6 C 0.000000 7 C 2.560622 0.000000 8 C 3.749314 2.656702 0.000000 9 H 3.911499 4.608731 2.820927 0.000000 10 H 3.416580 5.364887 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364887 4.313031 2.483743 12 H 1.088254 2.820927 4.608731 4.999721 4.313031 13 H 3.072223 1.107666 3.187307 5.185642 5.936632 14 H 4.350923 3.187306 1.107666 3.175139 5.185855 15 H 4.516139 3.620300 1.107021 2.681782 4.863010 16 H 2.787391 1.107021 3.620299 5.436107 5.895458 17 S 3.886997 1.784243 1.784243 4.405825 5.867798 18 O 5.064346 2.659815 2.659816 5.474605 7.121871 19 O 4.302858 2.639497 2.639496 4.775849 6.093314 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185854 3.175135 0.000000 14 H 5.936629 5.185638 3.362061 0.000000 15 H 5.895461 5.436110 4.253205 1.747636 0.000000 16 H 4.863009 2.681785 1.747635 4.253204 4.472112 17 S 5.867799 4.405827 2.438267 2.438268 2.440805 18 O 7.121871 5.474605 2.775891 2.775893 3.252784 19 O 6.093318 4.775857 3.556785 3.556784 2.813789 16 17 18 19 16 H 0.000000 17 S 2.440806 0.000000 18 O 3.252783 1.445056 0.000000 19 O 2.813791 1.445161 2.489398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966292 0.7006161 0.6240319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3720248190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970255617524E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 0.000148743 -0.000000950 0.000709570 2 6 0.000148749 0.000001448 0.000709554 3 6 0.000273530 -0.000033426 -0.000133756 4 6 0.000412991 0.000011164 -0.001080220 5 6 0.000412979 -0.000011923 -0.001080163 6 6 0.000273519 0.000033329 -0.000133701 7 6 0.000155562 -0.000106149 0.001179088 8 6 0.000155569 0.000106978 0.001179049 9 1 0.000022422 -0.000002857 -0.000012387 10 1 0.000033307 -0.000003967 -0.000157164 11 1 0.000033307 0.000003857 -0.000157158 12 1 0.000022421 0.000002848 -0.000012377 13 1 0.000025506 -0.000074473 0.000136175 14 1 0.000025506 0.000074572 0.000136129 15 1 0.000022392 -0.000044242 0.000150260 16 1 0.000022390 0.000044344 0.000150224 17 16 -0.000635798 0.000000065 0.000179046 18 8 0.000843522 -0.000000563 -0.001681428 19 8 -0.002396616 -0.000000053 -0.000080742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396616 RMS 0.000540357 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006698701 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18707 # 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 0.713023 -0.711498 -0.293437 2 6 0 0.713042 0.711273 -0.293932 3 6 0 1.903627 1.411432 -0.130109 4 6 0 3.097877 0.697431 0.055366 5 6 0 3.097858 -0.697478 0.055850 6 6 0 1.903589 -1.411575 -0.129128 7 6 0 -0.643419 -1.329422 -0.376392 8 6 0 -0.643382 1.329176 -0.377322 9 1 0 1.910213 2.499671 -0.127380 10 1 0 4.029318 1.241922 0.206744 11 1 0 4.029285 -1.241888 0.207604 12 1 0 1.910145 -2.499812 -0.125643 13 1 0 -0.874519 -1.690541 -1.397848 14 1 0 -0.874471 1.689586 -1.399031 15 1 0 -0.733616 2.232651 0.256211 16 1 0 -0.733676 -2.232450 0.257774 17 16 0 -1.712234 0.000075 0.145813 18 8 0 -2.932196 -0.000181 -0.628913 19 8 0 -1.800145 0.000581 1.588309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422771 0.000000 3 C 2.439477 1.390882 0.000000 4 C 2.791823 2.410319 1.403720 0.000000 5 C 2.410319 2.791823 2.430693 1.394909 0.000000 6 C 1.390882 2.439477 2.823007 2.430693 1.403720 7 C 1.492864 2.451779 3.749717 4.276896 3.818814 8 C 2.451779 1.492864 2.560301 3.818814 4.276896 9 H 3.431099 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395578 2.158880 1.089480 2.156770 11 H 3.395578 3.881217 3.416515 2.156770 1.089480 12 H 2.158546 3.431099 3.911251 3.415528 2.166105 13 H 2.167611 3.083454 4.352872 4.857383 4.345019 14 H 3.083452 2.167611 3.066817 4.345019 4.857381 15 H 3.326092 2.170269 2.789031 4.132502 4.827628 16 H 2.170269 3.326091 4.514831 4.827626 4.132501 17 S 2.565374 2.565374 3.891338 4.861240 4.861240 18 O 3.729093 3.729093 5.062276 6.108738 6.108738 19 O 3.219323 3.219321 4.319883 5.179395 5.179397 6 7 8 9 10 6 C 0.000000 7 C 2.560300 0.000000 8 C 3.749717 2.658597 0.000000 9 H 3.911251 4.609228 2.820173 0.000000 10 H 3.416515 5.365288 4.709870 2.486801 0.000000 11 H 2.158880 4.709869 5.365289 4.312997 2.483810 12 H 1.088262 2.820173 4.609229 4.999482 4.312997 13 H 3.066815 1.107785 3.195871 5.189094 5.934785 14 H 4.352869 3.195870 1.107785 3.166670 5.179388 15 H 4.514833 3.618934 1.107147 2.684822 4.865134 16 H 2.789032 1.107147 3.618934 5.434285 5.895759 17 S 3.891340 1.783991 1.783991 4.409618 5.874633 18 O 5.062276 2.658787 2.658788 5.472633 7.120661 19 O 4.319888 2.639503 2.639502 4.791220 6.118193 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179388 3.166667 0.000000 14 H 5.934782 5.189090 3.380127 0.000000 15 H 5.895762 5.434288 4.259953 1.747738 0.000000 16 H 4.865133 2.684824 1.747738 4.259953 4.465102 17 S 5.874634 4.409620 2.437794 2.437794 2.440139 18 O 7.120661 5.472632 2.771753 2.771755 3.256184 19 O 6.118197 4.791227 3.554408 3.554407 2.809645 16 17 18 19 16 H 0.000000 17 S 2.440139 0.000000 18 O 3.256184 1.445167 0.000000 19 O 2.809646 1.445172 2.489500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985426 0.6992656 0.6227214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2955851748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972997288792E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 0.000142930 -0.000001450 0.000680091 2 6 0.000142935 0.000001927 0.000680078 3 6 0.000257054 -0.000032661 -0.000131208 4 6 0.000383143 0.000011066 -0.001039296 5 6 0.000383132 -0.000011798 -0.001039243 6 6 0.000257045 0.000032566 -0.000131164 7 6 0.000149043 -0.000101786 0.001142952 8 6 0.000149049 0.000102590 0.001142912 9 1 0.000021039 -0.000002797 -0.000012125 10 1 0.000029982 -0.000003931 -0.000150964 11 1 0.000029982 0.000003824 -0.000150959 12 1 0.000021038 0.000002789 -0.000012117 13 1 0.000024333 -0.000071796 0.000133633 14 1 0.000024334 0.000071892 0.000133589 15 1 0.000021762 -0.000044492 0.000145164 16 1 0.000021762 0.000044590 0.000145128 17 16 -0.000598056 0.000000063 0.000173697 18 8 0.000842960 -0.000000544 -0.001609180 19 8 -0.002303466 -0.000000052 -0.000100988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303466 RMS 0.000520010 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007026961 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43137 # 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 0.714246 -0.711411 -0.286811 2 6 0 0.714266 0.711191 -0.287307 3 6 0 1.906059 1.411305 -0.131417 4 6 0 3.101670 0.697443 0.045219 5 6 0 3.101652 -0.697497 0.045703 6 6 0 1.906021 -1.411449 -0.130436 7 6 0 -0.641878 -1.330357 -0.365164 8 6 0 -0.641841 1.330119 -0.366095 9 1 0 1.912611 2.499553 -0.128811 10 1 0 4.034237 1.241949 0.189428 11 1 0 4.034204 -1.241927 0.190289 12 1 0 1.912544 -2.499695 -0.127074 13 1 0 -0.872041 -1.699633 -1.384040 14 1 0 -0.871993 1.698687 -1.385229 15 1 0 -0.731149 2.229029 0.274244 16 1 0 -0.731209 -2.228816 0.275804 17 16 0 -1.714262 0.000075 0.146393 18 8 0 -2.926261 -0.000185 -0.640931 19 8 0 -1.817059 0.000581 1.587919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422603 0.000000 3 C 2.439363 1.390983 0.000000 4 C 2.791937 2.410490 1.403668 0.000000 5 C 2.410490 2.791937 2.430609 1.394941 0.000000 6 C 1.390983 2.439363 2.822754 2.430609 1.403668 7 C 1.492751 2.452163 3.750111 4.277212 3.818813 8 C 2.452163 1.492751 2.559973 3.818814 4.277212 9 H 3.430938 2.158562 1.088270 2.166044 3.415465 10 H 3.881334 3.395760 2.158880 1.089478 2.156808 11 H 3.395760 3.881334 3.416450 2.156808 1.089478 12 H 2.158562 3.430938 3.911008 3.415465 2.166044 13 H 2.167210 3.087275 4.354864 4.855836 4.340354 14 H 3.087273 2.167210 3.061407 4.340354 4.855834 15 H 3.324175 2.169884 2.790717 4.133850 4.827748 16 H 2.169883 3.324174 4.513479 4.827746 4.133849 17 S 2.567398 2.567398 3.895572 4.867214 4.867214 18 O 3.726196 3.726196 5.059963 6.106836 6.106835 19 O 3.229404 3.229403 4.336804 5.201869 5.201871 6 7 8 9 10 6 C 0.000000 7 C 2.559973 0.000000 8 C 3.750111 2.660476 0.000000 9 H 3.911008 4.609716 2.819416 0.000000 10 H 3.416450 5.365666 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365667 4.312963 2.483876 12 H 1.088270 2.819416 4.609717 4.999248 4.312963 13 H 3.061406 1.107902 3.204466 5.192595 5.932981 14 H 4.354862 3.204465 1.107902 3.158163 5.172934 15 H 4.513481 3.617464 1.107271 2.687956 4.867281 16 H 2.790717 1.107271 3.617463 5.432400 5.896028 17 S 3.895573 1.783746 1.783746 4.413314 5.881271 18 O 5.059963 2.657783 2.657784 5.470433 7.119053 19 O 4.336808 2.639504 2.639503 4.806502 6.142836 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172934 3.158160 0.000000 14 H 5.932979 5.192592 3.398320 0.000000 15 H 5.896030 5.432403 4.266631 1.747841 0.000000 16 H 4.867281 2.687958 1.747841 4.266630 4.457846 17 S 5.881272 4.413316 2.437328 2.437328 2.439487 18 O 7.119053 5.470432 2.767698 2.767700 3.259671 19 O 6.142839 4.806508 3.551947 3.551946 2.805517 16 17 18 19 16 H 0.000000 17 S 2.439487 0.000000 18 O 3.259670 1.445275 0.000000 19 O 2.805518 1.445186 2.489598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003778 0.6979543 0.6214492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2212483165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975636731125E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000137162 -0.000001931 0.000651386 2 6 0.000137167 0.000002388 0.000651372 3 6 0.000241193 -0.000031914 -0.000128500 4 6 0.000354663 0.000010988 -0.000999147 5 6 0.000354654 -0.000011691 -0.000999100 6 6 0.000241185 0.000031821 -0.000128465 7 6 0.000142626 -0.000097437 0.001106935 8 6 0.000142629 0.000098215 0.001106894 9 1 0.000019709 -0.000002738 -0.000011850 10 1 0.000026820 -0.000003896 -0.000144901 11 1 0.000026820 0.000003794 -0.000144897 12 1 0.000019708 0.000002729 -0.000011842 13 1 0.000023209 -0.000069091 0.000131055 14 1 0.000023210 0.000069185 0.000131012 15 1 0.000021128 -0.000044698 0.000140049 16 1 0.000021128 0.000044793 0.000140014 17 16 -0.000561880 0.000000062 0.000168278 18 8 0.000840684 -0.000000524 -0.001538388 19 8 -0.002211815 -0.000000053 -0.000119906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211815 RMS 0.000500067 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007378155 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67567 # 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 0.715461 -0.711326 -0.280216 2 6 0 0.715481 0.711110 -0.280712 3 6 0 1.908427 1.411181 -0.132747 4 6 0 3.105326 0.697456 0.035081 5 6 0 3.105307 -0.697517 0.035566 6 6 0 1.908389 -1.411325 -0.131765 7 6 0 -0.640341 -1.331283 -0.353867 8 6 0 -0.640305 1.331053 -0.354797 9 1 0 1.914944 2.499437 -0.130265 10 1 0 4.038958 1.241974 0.172154 11 1 0 4.038925 -1.241965 0.173016 12 1 0 1.914876 -2.499580 -0.128527 13 1 0 -0.869609 -1.708784 -1.370052 14 1 0 -0.869562 1.707849 -1.371247 15 1 0 -0.728666 2.225283 0.292401 16 1 0 -0.728727 -2.225058 0.293958 17 16 0 -1.716232 0.000075 0.146975 18 8 0 -2.920118 -0.000189 -0.652886 19 8 0 -1.833940 0.000581 1.587377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422436 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792048 2.410658 1.403616 0.000000 5 C 2.410658 2.792048 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822506 2.430526 1.403616 7 C 1.492639 2.452544 3.750496 4.277510 3.818796 8 C 2.452544 1.492639 2.559641 3.818796 4.277510 9 H 3.430778 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395940 2.158879 1.089476 2.156846 11 H 3.395940 3.881450 3.416386 2.156846 1.089476 12 H 2.158578 3.430778 3.910768 3.415403 2.165983 13 H 2.166821 3.091126 4.356901 4.854328 4.335711 14 H 3.091124 2.166821 3.055996 4.335710 4.854327 15 H 3.322208 2.169502 2.792450 4.135211 4.827844 16 H 2.169502 3.322207 4.512082 4.827843 4.135210 17 S 2.569380 2.569380 3.899694 4.873016 4.873017 18 O 3.723175 3.723175 5.057406 6.104587 6.104587 19 O 3.239469 3.239468 4.353611 5.224137 5.224138 6 7 8 9 10 6 C 0.000000 7 C 2.559641 0.000000 8 C 3.750496 2.662336 0.000000 9 H 3.910768 4.610195 2.818658 0.000000 10 H 3.416386 5.366022 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366023 4.312929 2.483939 12 H 1.088279 2.818658 4.610195 4.999017 4.312929 13 H 3.055996 1.108017 3.213087 5.196146 5.931223 14 H 4.356899 3.213087 1.108017 3.149622 5.166497 15 H 4.512084 3.615885 1.107394 2.691186 4.869456 16 H 2.792450 1.107394 3.615885 5.430452 5.896267 17 S 3.899695 1.783507 1.783507 4.416912 5.887713 18 O 5.057405 2.656804 2.656804 5.468005 7.117050 19 O 4.353614 2.639501 2.639500 4.821691 6.167240 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166497 3.149620 0.000000 14 H 5.931221 5.196143 3.416633 0.000000 15 H 5.896269 5.430454 4.273230 1.747946 0.000000 16 H 4.869456 2.691188 1.747946 4.273230 4.450341 17 S 5.887714 4.416913 2.436871 2.436871 2.438849 18 O 7.117050 5.468005 2.763731 2.763732 3.263243 19 O 6.167242 4.821696 3.549401 3.549400 2.801409 16 17 18 19 16 H 0.000000 17 S 2.438849 0.000000 18 O 3.263242 1.445379 0.000000 19 O 2.801409 1.445203 2.489691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021364 0.6966820 0.6202150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1490171457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978175865247E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000131464 -0.000002409 0.000623435 2 6 0.000131466 0.000002846 0.000623423 3 6 0.000225913 -0.000031182 -0.000125650 4 6 0.000327529 0.000010905 -0.000959771 5 6 0.000327522 -0.000011581 -0.000959730 6 6 0.000225906 0.000031090 -0.000125621 7 6 0.000136317 -0.000093113 0.001071065 8 6 0.000136321 0.000093864 0.001071023 9 1 0.000018430 -0.000002679 -0.000011561 10 1 0.000023822 -0.000003862 -0.000138971 11 1 0.000023822 0.000003764 -0.000138968 12 1 0.000018430 0.000002671 -0.000011556 13 1 0.000022135 -0.000066362 0.000128442 14 1 0.000022136 0.000066454 0.000128400 15 1 0.000020490 -0.000044859 0.000134918 16 1 0.000020490 0.000044950 0.000134883 17 16 -0.000527270 0.000000060 0.000162805 18 8 0.000836773 -0.000000504 -0.001469064 19 8 -0.002121696 -0.000000053 -0.000137502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121696 RMS 0.000480526 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007753659 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.91997 # 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 0.716666 -0.711241 -0.273651 2 6 0 0.716686 0.711030 -0.274147 3 6 0 1.910730 1.411058 -0.134098 4 6 0 3.108845 0.697469 0.024955 5 6 0 3.108826 -0.697537 0.025440 6 6 0 1.910691 -1.411204 -0.133116 7 6 0 -0.638810 -1.332199 -0.342499 8 6 0 -0.638773 1.331977 -0.343431 9 1 0 1.917210 2.499323 -0.131739 10 1 0 4.043483 1.241999 0.154921 11 1 0 4.043449 -1.242002 0.155784 12 1 0 1.917142 -2.499467 -0.130000 13 1 0 -0.867223 -1.717990 -1.355882 14 1 0 -0.867175 1.717065 -1.357084 15 1 0 -0.726168 2.221410 0.310680 16 1 0 -0.726229 -2.221172 0.312234 17 16 0 -1.718143 0.000075 0.147560 18 8 0 -2.913768 -0.000193 -0.664776 19 8 0 -1.850783 0.000581 1.586683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422271 0.000000 3 C 2.439142 1.391184 0.000000 4 C 2.792158 2.410823 1.403562 0.000000 5 C 2.410823 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439142 2.822263 2.430445 1.403562 7 C 1.492530 2.452922 3.750872 4.277790 3.818762 8 C 2.452922 1.492530 2.559304 3.818763 4.277790 9 H 3.430621 2.158594 1.088286 2.165923 3.415343 10 H 3.881563 3.396116 2.158877 1.089474 2.156885 11 H 3.396116 3.881563 3.416322 2.156885 1.089474 12 H 2.158594 3.430621 3.910533 3.415343 2.165923 13 H 2.166443 3.095006 4.358982 4.852863 4.331090 14 H 3.095005 2.166443 3.050589 4.331090 4.852861 15 H 3.320189 2.169124 2.794231 4.136588 4.827918 16 H 2.169124 3.320189 4.510638 4.827917 4.136587 17 S 2.571320 2.571319 3.903706 4.878647 4.878647 18 O 3.720030 3.720030 5.054604 6.101993 6.101993 19 O 3.249512 3.249511 4.370299 5.246194 5.246196 6 7 8 9 10 6 C 0.000000 7 C 2.559304 0.000000 8 C 3.750872 2.664176 0.000000 9 H 3.910533 4.610663 2.817900 0.000000 10 H 3.416322 5.366357 4.709562 2.486780 0.000000 11 H 2.158877 4.709562 5.366357 4.312896 2.484001 12 H 1.088286 2.817900 4.610663 4.998790 4.312896 13 H 3.050588 1.108130 3.221731 5.199743 5.929511 14 H 4.358980 3.221730 1.108130 3.141050 5.160079 15 H 4.510640 3.614196 1.107515 2.694516 4.871661 16 H 2.794232 1.107516 3.614196 5.428439 5.896478 17 S 3.903706 1.783276 1.783276 4.420411 5.893960 18 O 5.054604 2.655850 2.655850 5.465350 7.114653 19 O 4.370301 2.639493 2.639493 4.836782 6.191400 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160079 3.141048 0.000000 14 H 5.929510 5.199741 3.435056 0.000000 15 H 5.896480 5.428441 4.279744 1.748051 0.000000 16 H 4.871661 2.694518 1.748051 4.279743 4.442582 17 S 5.893960 4.420412 2.436422 2.436422 2.438227 18 O 7.114652 5.465349 2.759855 2.759856 3.266898 19 O 6.191402 4.836786 3.546769 3.546768 2.797325 16 17 18 19 16 H 0.000000 17 S 2.438227 0.000000 18 O 3.266898 1.445479 0.000000 19 O 2.797325 1.445223 2.489780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038202 0.6954485 0.6190187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0788939219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980616598968E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125842 -0.000002892 0.000596227 2 6 0.000125845 0.000003309 0.000596216 3 6 0.000211207 -0.000030462 -0.000122671 4 6 0.000301709 0.000010811 -0.000921166 5 6 0.000301703 -0.000011461 -0.000921132 6 6 0.000211202 0.000030373 -0.000122649 7 6 0.000130121 -0.000088821 0.001035360 8 6 0.000130125 0.000089547 0.001035319 9 1 0.000017202 -0.000002622 -0.000011261 10 1 0.000020983 -0.000003828 -0.000133173 11 1 0.000020983 0.000003734 -0.000133171 12 1 0.000017201 0.000002613 -0.000011257 13 1 0.000021109 -0.000063613 0.000125795 14 1 0.000021110 0.000063702 0.000125755 15 1 0.000019848 -0.000044973 0.000129777 16 1 0.000019848 0.000045061 0.000129743 17 16 -0.000494190 0.000000058 0.000157291 18 8 0.000831289 -0.000000483 -0.001401220 19 8 -0.002033139 -0.000000054 -0.000153783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033139 RMS 0.000461384 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008155403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16426 # 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 0.717861 -0.711157 -0.267116 2 6 0 0.717881 0.710951 -0.267611 3 6 0 1.912966 1.410938 -0.135470 4 6 0 3.112226 0.697483 0.014840 5 6 0 3.112207 -0.697558 0.015325 6 6 0 1.912928 -1.411085 -0.134488 7 6 0 -0.637283 -1.333103 -0.331064 8 6 0 -0.637247 1.332889 -0.331996 9 1 0 1.919408 2.499211 -0.133234 10 1 0 4.047812 1.242023 0.137731 11 1 0 4.047779 -1.242038 0.138595 12 1 0 1.919340 -2.499356 -0.131494 13 1 0 -0.864882 -1.727248 -1.341533 14 1 0 -0.864834 1.726333 -1.342741 15 1 0 -0.723656 2.217409 0.329075 16 1 0 -0.723716 -2.217158 0.330625 17 16 0 -1.719994 0.000075 0.148146 18 8 0 -2.907211 -0.000197 -0.676599 19 8 0 -1.867586 0.000580 1.585835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792266 2.410985 1.403508 0.000000 5 C 2.410985 2.792266 2.430365 1.395041 0.000000 6 C 1.391285 2.439036 2.822024 2.430365 1.403508 7 C 1.492422 2.453294 3.751239 4.278054 3.818715 8 C 2.453294 1.492422 2.558965 3.818715 4.278054 9 H 3.430467 2.158611 1.088294 2.165864 3.415285 10 H 3.881673 3.396290 2.158874 1.089472 2.156922 11 H 3.396290 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430467 3.910302 3.415285 2.165864 13 H 2.166078 3.098913 4.361106 4.851439 4.326496 14 H 3.098912 2.166077 3.045185 4.326496 4.851438 15 H 3.318119 2.168750 2.796064 4.137984 4.827972 16 H 2.168750 3.318119 4.509149 4.827971 4.137983 17 S 2.573215 2.573214 3.907605 4.884107 4.884107 18 O 3.716758 3.716758 5.051557 6.099054 6.099054 19 O 3.259530 3.259529 4.386864 5.268038 5.268039 6 7 8 9 10 6 C 0.000000 7 C 2.558965 0.000000 8 C 3.751239 2.665992 0.000000 9 H 3.910302 4.611122 2.817144 0.000000 10 H 3.416258 5.366672 4.709424 2.486775 0.000000 11 H 2.158874 4.709424 5.366672 4.312864 2.484061 12 H 1.088294 2.817144 4.611122 4.998568 4.312864 13 H 3.045184 1.108241 3.230390 5.203385 5.927846 14 H 4.361104 3.230390 1.108241 3.132452 5.153683 15 H 4.509150 3.612392 1.107636 2.697949 4.873900 16 H 2.796064 1.107636 3.612392 5.426362 5.896662 17 S 3.907605 1.783051 1.783051 4.423811 5.900011 18 O 5.051557 2.654921 2.654921 5.462466 7.111863 19 O 4.386866 2.639481 2.639481 4.851771 6.215314 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153683 3.132450 0.000000 14 H 5.927845 5.203383 3.453582 0.000000 15 H 5.896664 5.426364 4.286163 1.748157 0.000000 16 H 4.873900 2.697950 1.748157 4.286163 4.434567 17 S 5.900012 4.423812 2.435982 2.435982 2.437620 18 O 7.111863 5.462466 2.756075 2.756076 3.270637 19 O 6.215315 4.851774 3.544050 3.544050 2.793269 16 17 18 19 16 H 0.000000 17 S 2.437620 0.000000 18 O 3.270637 1.445575 0.000000 19 O 2.793269 1.445245 2.489865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054309 0.6942537 0.6178601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0108805593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982960824470E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 0.000120305 -0.000003369 0.000569749 2 6 0.000120308 0.000003767 0.000569741 3 6 0.000197077 -0.000029759 -0.000119574 4 6 0.000277165 0.000010716 -0.000883331 5 6 0.000277159 -0.000011338 -0.000883300 6 6 0.000197073 0.000029671 -0.000119559 7 6 0.000124041 -0.000084571 0.000999843 8 6 0.000124045 0.000085271 0.000999801 9 1 0.000016023 -0.000002566 -0.000010951 10 1 0.000018298 -0.000003795 -0.000127507 11 1 0.000018298 0.000003705 -0.000127505 12 1 0.000016023 0.000002558 -0.000010948 13 1 0.000020130 -0.000060848 0.000123116 14 1 0.000020131 0.000060935 0.000123077 15 1 0.000019204 -0.000045039 0.000124631 16 1 0.000019204 0.000045124 0.000124598 17 16 -0.000462601 0.000000057 0.000151753 18 8 0.000824289 -0.000000463 -0.001334867 19 8 -0.001946173 -0.000000057 -0.000168765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946173 RMS 0.000442637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008582690 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40856 # 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 0.719045 -0.711075 -0.260610 2 6 0 0.719065 0.710873 -0.261106 3 6 0 1.915137 1.410821 -0.136862 4 6 0 3.115470 0.697496 0.004737 5 6 0 3.115451 -0.697578 0.005223 6 6 0 1.915098 -1.410969 -0.135880 7 6 0 -0.635762 -1.333995 -0.319563 8 6 0 -0.635726 1.333789 -0.320495 9 1 0 1.921538 2.499102 -0.134747 10 1 0 4.051947 1.242046 0.120583 11 1 0 4.051913 -1.242073 0.121447 12 1 0 1.921470 -2.499248 -0.133007 13 1 0 -0.862586 -1.736553 -1.327004 14 1 0 -0.862537 1.735649 -1.328217 15 1 0 -0.721130 2.213277 0.347581 16 1 0 -0.721190 -2.213013 0.349128 17 16 0 -1.721787 0.000076 0.148733 18 8 0 -2.900448 -0.000201 -0.688352 19 8 0 -1.884346 0.000580 1.584832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821790 2.430286 1.403454 7 C 1.492316 2.453662 3.751597 4.278303 3.818654 8 C 2.453662 1.492316 2.558624 3.818654 4.278303 9 H 3.430316 2.158627 1.088302 2.165805 3.415228 10 H 3.881781 3.396459 2.158871 1.089469 2.156960 11 H 3.396459 3.881781 3.416194 2.156960 1.089469 12 H 2.158627 3.430316 3.910076 3.415228 2.165805 13 H 2.165723 3.102846 4.363272 4.850058 4.321929 14 H 3.102845 2.165723 3.039788 4.321929 4.850057 15 H 3.315997 2.168381 2.797950 4.139400 4.828006 16 H 2.168381 3.315996 4.507613 4.828005 4.139400 17 S 2.575064 2.575064 3.911391 4.889395 4.889395 18 O 3.713359 3.713360 5.048265 6.095771 6.095771 19 O 3.269519 3.269518 4.403303 5.289665 5.289666 6 7 8 9 10 6 C 0.000000 7 C 2.558624 0.000000 8 C 3.751597 2.667783 0.000000 9 H 3.910076 4.611570 2.816391 0.000000 10 H 3.416194 5.366967 4.709272 2.486770 0.000000 11 H 2.158871 4.709272 5.366967 4.312832 2.484119 12 H 1.088302 2.816391 4.611570 4.998350 4.312832 13 H 3.039788 1.108350 3.239062 5.207072 5.926229 14 H 4.363270 3.239062 1.108350 3.123829 5.147312 15 H 4.507615 3.610471 1.107754 2.701487 4.876175 16 H 2.797950 1.107754 3.610471 5.424221 5.896822 17 S 3.911391 1.782833 1.782833 4.427111 5.905869 18 O 5.048265 2.654018 2.654018 5.459354 7.108682 19 O 4.403305 2.639464 2.639464 4.866654 6.238977 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147312 3.123828 0.000000 14 H 5.926228 5.207070 3.472202 0.000000 15 H 5.896823 5.424223 4.292482 1.748263 0.000000 16 H 4.876175 2.701488 1.748263 4.292481 4.426290 17 S 5.905869 4.427112 2.435551 2.435551 2.437029 18 O 7.108682 5.459354 2.752395 2.752396 3.274457 19 O 6.238979 4.866657 3.541245 3.541245 2.789245 16 17 18 19 16 H 0.000000 17 S 2.437029 0.000000 18 O 3.274457 1.445668 0.000000 19 O 2.789246 1.445270 2.489946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069701 0.6930976 0.6167391 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9449812227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985210415221E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 0.000114860 -0.000003832 0.000543997 2 6 0.000114862 0.000004212 0.000543989 3 6 0.000183511 -0.000029070 -0.000116375 4 6 0.000253863 0.000010610 -0.000846265 5 6 0.000253858 -0.000011206 -0.000846237 6 6 0.000183508 0.000028986 -0.000116366 7 6 0.000118102 -0.000080414 0.000964528 8 6 0.000118105 0.000081089 0.000964487 9 1 0.000014897 -0.000002508 -0.000010632 10 1 0.000015763 -0.000003763 -0.000121967 11 1 0.000015763 0.000003677 -0.000121967 12 1 0.000014897 0.000002500 -0.000010629 13 1 0.000019195 -0.000058059 0.000120378 14 1 0.000019196 0.000058144 0.000120340 15 1 0.000018555 -0.000045055 0.000119498 16 1 0.000018556 0.000045136 0.000119464 17 16 -0.000432471 0.000000055 0.000146191 18 8 0.000815812 -0.000000442 -0.001270031 19 8 -0.001860832 -0.000000058 -0.000182401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860832 RMS 0.000424283 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 49 Maximum DWI gradient std dev = 0.009034899 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65286 # 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 0.720217 -0.710994 -0.254133 2 6 0 0.720237 0.710797 -0.254629 3 6 0 1.917239 1.410706 -0.138274 4 6 0 3.118578 0.697510 -0.005354 5 6 0 3.118559 -0.697599 -0.004868 6 6 0 1.917201 -1.410855 -0.137291 7 6 0 -0.634248 -1.334872 -0.307997 8 6 0 -0.634211 1.334674 -0.308930 9 1 0 1.923600 2.498995 -0.136279 10 1 0 4.055889 1.242068 0.103477 11 1 0 4.055855 -1.242107 0.104342 12 1 0 1.923532 -2.499142 -0.134538 13 1 0 -0.860332 -1.745900 -1.312296 14 1 0 -0.860284 1.745006 -1.313516 15 1 0 -0.718592 2.209013 0.366192 16 1 0 -0.718652 -2.208736 0.367735 17 16 0 -1.723520 0.000076 0.149322 18 8 0 -2.893481 -0.000205 -0.700033 19 8 0 -1.901059 0.000580 1.583674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421791 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411297 1.403399 0.000000 5 C 2.411297 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821561 2.430209 1.403399 7 C 1.492213 2.454025 3.751945 4.278536 3.818581 8 C 2.454025 1.492213 2.558281 3.818581 4.278536 9 H 3.430167 2.158644 1.088309 2.165747 3.415174 10 H 3.881886 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881886 3.416132 2.156997 1.089468 12 H 2.158644 3.430167 3.909855 3.415174 2.165747 13 H 2.165381 3.106802 4.365477 4.848719 4.317392 14 H 3.106801 2.165381 3.034400 4.317392 4.848718 15 H 3.313822 2.168017 2.799891 4.140841 4.828023 16 H 2.168017 3.313821 4.506033 4.828022 4.140840 17 S 2.576868 2.576867 3.915063 4.894512 4.894512 18 O 3.709833 3.709833 5.044727 6.092145 6.092145 19 O 3.279475 3.279474 4.419611 5.311071 5.311071 6 7 8 9 10 6 C 0.000000 7 C 2.558281 0.000000 8 C 3.751945 2.669547 0.000000 9 H 3.909855 4.612007 2.815643 0.000000 10 H 3.416132 5.367244 4.709107 2.486766 0.000000 11 H 2.158866 4.709107 5.367245 4.312801 2.484175 12 H 1.088309 2.815643 4.612007 4.998137 4.312801 13 H 3.034400 1.108456 3.247740 5.210799 5.924660 14 H 4.365476 3.247739 1.108456 3.115188 5.140970 15 H 4.506034 3.608430 1.107871 2.705133 4.878491 16 H 2.799891 1.107871 3.608430 5.422016 5.896959 17 S 3.915063 1.782622 1.782622 4.430310 5.911532 18 O 5.044727 2.653142 2.653142 5.456014 7.105111 19 O 4.419612 2.639443 2.639443 4.881427 6.262388 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140969 3.115186 0.000000 14 H 5.924659 5.210798 3.490906 0.000000 15 H 5.896960 5.422017 4.298691 1.748370 0.000000 16 H 4.878491 2.705134 1.748369 4.298691 4.417749 17 S 5.911532 4.430311 2.435129 2.435129 2.436455 18 O 7.105111 5.456013 2.748820 2.748820 3.278356 19 O 6.262389 4.881429 3.538353 3.538353 2.785259 16 17 18 19 16 H 0.000000 17 S 2.436455 0.000000 18 O 3.278356 1.445756 0.000000 19 O 2.785259 1.445298 2.490023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084395 0.6919799 0.6156555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8811923097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987367222747E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000109521 -0.000004313 0.000518942 2 6 0.000109523 0.000004675 0.000518934 3 6 0.000170509 -0.000028400 -0.000113074 4 6 0.000231769 0.000010502 -0.000809953 5 6 0.000231766 -0.000011072 -0.000809929 6 6 0.000170507 0.000028318 -0.000113070 7 6 0.000112251 -0.000076266 0.000929435 8 6 0.000112254 0.000076916 0.000929394 9 1 0.000013818 -0.000002456 -0.000010307 10 1 0.000013371 -0.000003731 -0.000116558 11 1 0.000013371 0.000003648 -0.000116558 12 1 0.000013818 0.000002448 -0.000010305 13 1 0.000018304 -0.000055274 0.000117634 14 1 0.000018305 0.000055357 0.000117598 15 1 0.000017908 -0.000045020 0.000114356 16 1 0.000017909 0.000045098 0.000114323 17 16 -0.000403753 0.000000053 0.000140653 18 8 0.000805954 -0.000000422 -0.001206684 19 8 -0.001777103 -0.000000061 -0.000194835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777103 RMS 0.000406313 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009528019 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89716 # 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 0.721376 -0.710914 -0.247684 2 6 0 0.721396 0.710721 -0.248180 3 6 0 1.919274 1.410594 -0.139704 4 6 0 3.121549 0.697524 -0.015432 5 6 0 3.121530 -0.697620 -0.014947 6 6 0 1.919236 -1.410744 -0.138721 7 6 0 -0.632739 -1.335735 -0.296368 8 6 0 -0.632702 1.335545 -0.297301 9 1 0 1.925592 2.498890 -0.137828 10 1 0 4.059638 1.242089 0.086414 11 1 0 4.059605 -1.242140 0.087279 12 1 0 1.925524 -2.499039 -0.136086 13 1 0 -0.858122 -1.755285 -1.297409 14 1 0 -0.858073 1.754401 -1.298636 15 1 0 -0.716043 2.204615 0.384903 16 1 0 -0.716103 -2.204326 0.386444 17 16 0 -1.725194 0.000076 0.149911 18 8 0 -2.886309 -0.000209 -0.711639 19 8 0 -1.917722 0.000579 1.582358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438732 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395145 0.000000 6 C 1.391582 2.438732 2.821337 2.430134 1.403345 7 C 1.492112 2.454381 3.752284 4.278755 3.818498 8 C 2.454381 1.492112 2.557940 3.818498 4.278755 9 H 3.430022 2.158660 1.088317 2.165690 3.415121 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416070 2.157034 1.089466 12 H 2.158660 3.430022 3.909639 3.415121 2.165690 13 H 2.165051 3.110779 4.367722 4.847424 4.312887 14 H 3.110778 2.165051 3.029024 4.312887 4.847423 15 H 3.311594 2.167658 2.801889 4.142307 4.828024 16 H 2.167658 3.311593 4.504408 4.828024 4.142307 17 S 2.578623 2.578623 3.918620 4.899458 4.899458 18 O 3.706177 3.706177 5.040943 6.088177 6.088177 19 O 3.289395 3.289394 4.435784 5.332253 5.332253 6 7 8 9 10 6 C 0.000000 7 C 2.557940 0.000000 8 C 3.752284 2.671280 0.000000 9 H 3.909639 4.612434 2.814903 0.000000 10 H 3.416070 5.367505 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367505 4.312771 2.484230 12 H 1.088317 2.814903 4.612434 4.997929 4.312771 13 H 3.029023 1.108559 3.256418 5.214566 5.923139 14 H 4.367721 3.256418 1.108559 3.106530 5.134658 15 H 4.504408 3.606265 1.107985 2.708890 4.880849 16 H 2.801889 1.107985 3.606265 5.419747 5.897076 17 S 3.918621 1.782418 1.782418 4.433408 5.917002 18 O 5.040943 2.652293 2.652293 5.452444 7.101153 19 O 4.435785 2.639418 2.639418 4.896086 6.285541 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134658 3.106529 0.000000 14 H 5.923139 5.214565 3.509686 0.000000 15 H 5.897077 5.419748 4.304784 1.748476 0.000000 16 H 4.880849 2.708890 1.748476 4.304784 4.408941 17 S 5.917002 4.433409 2.434716 2.434716 2.435898 18 O 7.101153 5.452444 2.745353 2.745353 3.282333 19 O 6.285542 4.896088 3.535374 3.535374 2.781313 16 17 18 19 16 H 0.000000 17 S 2.435898 0.000000 18 O 3.282333 1.445841 0.000000 19 O 2.781313 1.445328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098409 0.6909006 0.6146091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8195174121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989433066174E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000104286 -0.000004779 0.000494576 2 6 0.000104288 0.000005124 0.000494567 3 6 0.000158059 -0.000027747 -0.000109684 4 6 0.000210848 0.000010391 -0.000774395 5 6 0.000210845 -0.000010936 -0.000774375 6 6 0.000158058 0.000027667 -0.000109683 7 6 0.000106530 -0.000072189 0.000894577 8 6 0.000106533 0.000072814 0.000894537 9 1 0.000012787 -0.000002403 -0.000009974 10 1 0.000011118 -0.000003699 -0.000111274 11 1 0.000011118 0.000003621 -0.000111275 12 1 0.000012786 0.000002396 -0.000009973 13 1 0.000017455 -0.000052482 0.000114861 14 1 0.000017456 0.000052563 0.000114827 15 1 0.000017260 -0.000044935 0.000109223 16 1 0.000017261 0.000045010 0.000109190 17 16 -0.000376411 0.000000051 0.000135133 18 8 0.000794741 -0.000000402 -0.001144841 19 8 -0.001695016 -0.000000062 -0.000206020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695016 RMS 0.000388724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010058064 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14146 # 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 0.722522 -0.710836 -0.241263 2 6 0 0.722542 0.710648 -0.241759 3 6 0 1.921241 1.410484 -0.141153 4 6 0 3.124384 0.697538 -0.025498 5 6 0 3.124365 -0.697641 -0.025012 6 6 0 1.921202 -1.410635 -0.140170 7 6 0 -0.631237 -1.336581 -0.284678 8 6 0 -0.631201 1.336399 -0.285611 9 1 0 1.927515 2.498788 -0.139393 10 1 0 4.063197 1.242110 0.069392 11 1 0 4.063163 -1.242172 0.070257 12 1 0 1.927446 -2.498938 -0.137652 13 1 0 -0.855953 -1.764702 -1.282345 14 1 0 -0.855905 1.763829 -1.283578 15 1 0 -0.713484 2.200082 0.403710 16 1 0 -0.713544 -2.199780 0.405247 17 16 0 -1.726809 0.000076 0.150500 18 8 0 -2.878934 -0.000213 -0.723168 19 8 0 -1.934332 0.000579 1.580884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391679 2.438637 2.821120 2.430060 1.403290 7 C 1.492014 2.454731 3.752614 4.278961 3.818406 8 C 2.454731 1.492014 2.557599 3.818406 4.278961 9 H 3.429880 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396946 2.158855 1.089464 2.157070 11 H 3.396946 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429880 3.909429 3.415069 2.165634 13 H 2.164733 3.114775 4.370004 4.846172 4.308415 14 H 3.114775 2.164733 3.023660 4.308415 4.846171 15 H 3.309312 2.167305 2.803946 4.143801 4.828011 16 H 2.167305 3.309312 4.502738 4.828010 4.143801 17 S 2.580329 2.580329 3.922063 4.904233 4.904234 18 O 3.702392 3.702392 5.036912 6.083867 6.083867 19 O 3.299274 3.299273 4.451818 5.353207 5.353208 6 7 8 9 10 6 C 0.000000 7 C 2.557599 0.000000 8 C 3.752614 2.672981 0.000000 9 H 3.909429 4.612849 2.814170 0.000000 10 H 3.416008 5.367748 4.708746 2.486759 0.000000 11 H 2.158855 4.708746 5.367748 4.312741 2.484282 12 H 1.088324 2.814170 4.612849 4.997727 4.312741 13 H 3.023660 1.108660 3.265092 5.218370 5.921668 14 H 4.370003 3.265092 1.108660 3.097861 5.128380 15 H 4.502738 3.603974 1.108098 2.712759 4.883253 16 H 2.803946 1.108098 3.603974 5.417413 5.897173 17 S 3.922063 1.782221 1.782221 4.436404 5.922279 18 O 5.036912 2.651470 2.651470 5.448647 7.096809 19 O 4.451819 2.639389 2.639389 4.910628 6.308436 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128380 3.097861 0.000000 14 H 5.921667 5.218369 3.528532 0.000000 15 H 5.897174 5.417414 4.310753 1.748582 0.000000 16 H 4.883253 2.712759 1.748582 4.310753 4.399862 17 S 5.922280 4.436405 2.434313 2.434313 2.435358 18 O 7.096809 5.448647 2.741998 2.741998 3.286385 19 O 6.308436 4.910630 3.532309 3.532308 2.777413 16 17 18 19 16 H 0.000000 17 S 2.435358 0.000000 18 O 3.286385 1.445921 0.000000 19 O 2.777413 1.445360 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111759 0.6898595 0.6135998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7599571748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991409754258E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 0.000099166 -0.000005241 0.000470884 2 6 0.000099167 0.000005569 0.000470876 3 6 0.000146155 -0.000027112 -0.000106212 4 6 0.000191067 0.000010273 -0.000739583 5 6 0.000191064 -0.000010794 -0.000739565 6 6 0.000146154 0.000027035 -0.000106216 7 6 0.000100933 -0.000068186 0.000859966 8 6 0.000100936 0.000068786 0.000859927 9 1 0.000011802 -0.000002353 -0.000009636 10 1 0.000008998 -0.000003669 -0.000106114 11 1 0.000008998 0.000003595 -0.000106115 12 1 0.000011802 0.000002346 -0.000009635 13 1 0.000016648 -0.000049688 0.000112060 14 1 0.000016649 0.000049767 0.000112027 15 1 0.000016612 -0.000044798 0.000104103 16 1 0.000016612 0.000044869 0.000104071 17 16 -0.000350422 0.000000049 0.000129650 18 8 0.000782232 -0.000000383 -0.001084499 19 8 -0.001614574 -0.000000064 -0.000215988 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614574 RMS 0.000371508 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010628657 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38576 # 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 0.723654 -0.710760 -0.234870 2 6 0 0.723673 0.710576 -0.235365 3 6 0 1.923137 1.410378 -0.142619 4 6 0 3.127084 0.697552 -0.035550 5 6 0 3.127065 -0.697662 -0.035064 6 6 0 1.923099 -1.410530 -0.141635 7 6 0 -0.629742 -1.337410 -0.272927 8 6 0 -0.629706 1.337237 -0.273861 9 1 0 1.929367 2.498689 -0.140975 10 1 0 4.066566 1.242129 0.052412 11 1 0 4.066532 -1.242204 0.053278 12 1 0 1.929299 -2.498840 -0.139233 13 1 0 -0.853826 -1.774148 -1.267105 14 1 0 -0.853777 1.773286 -1.268344 15 1 0 -0.710915 2.195412 0.422606 16 1 0 -0.710975 -2.195097 0.424139 17 16 0 -1.728365 0.000076 0.151090 18 8 0 -2.871357 -0.000217 -0.734617 19 8 0 -1.950886 0.000578 1.579252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391775 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395214 0.000000 6 C 1.391775 2.438544 2.820908 2.429988 1.403236 7 C 1.491918 2.455075 3.752934 4.279154 3.818305 8 C 2.455075 1.491918 2.557260 3.818305 4.279154 9 H 3.429741 2.158693 1.088331 2.165580 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157105 11 H 3.397101 3.882186 3.415948 2.157105 1.089462 12 H 2.158693 3.429741 3.909224 3.415020 2.165580 13 H 2.164428 3.118789 4.372322 4.844964 4.303979 14 H 3.118789 2.164428 3.018313 4.303979 4.844963 15 H 3.306977 2.166958 2.806063 4.145326 4.827984 16 H 2.166958 3.306977 4.501023 4.827984 4.145326 17 S 2.581985 2.581985 3.925390 4.908838 4.908838 18 O 3.698476 3.698476 5.032635 6.079216 6.079216 19 O 3.309109 3.309109 4.467710 5.373931 5.373932 6 7 8 9 10 6 C 0.000000 7 C 2.557260 0.000000 8 C 3.752934 2.674647 0.000000 9 H 3.909224 4.613254 2.813447 0.000000 10 H 3.415948 5.367977 4.708552 2.486757 0.000000 11 H 2.158849 4.708552 5.367977 4.312712 2.484332 12 H 1.088331 2.813447 4.613254 4.997529 4.312712 13 H 3.018313 1.108757 3.273756 5.222210 5.920246 14 H 4.372321 3.273756 1.108757 3.089185 5.122138 15 H 4.501024 3.601554 1.108209 2.716743 4.885705 16 H 2.806063 1.108209 3.601554 5.415015 5.897253 17 S 3.925390 1.782031 1.782031 4.439299 5.927365 18 O 5.032635 2.650675 2.650676 5.444621 7.092081 19 O 4.467710 2.639357 2.639356 4.925049 6.331067 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122138 3.089184 0.000000 14 H 5.920245 5.222209 3.547434 0.000000 15 H 5.897254 5.415016 4.316591 1.748688 0.000000 16 H 4.885705 2.716743 1.748688 4.316590 4.390509 17 S 5.927365 4.439299 2.433920 2.433920 2.434836 18 O 7.092081 5.444621 2.738760 2.738760 3.290511 19 O 6.331068 4.925050 3.529156 3.529156 2.773563 16 17 18 19 16 H 0.000000 17 S 2.434836 0.000000 18 O 3.290511 1.445997 0.000000 19 O 2.773564 1.445394 2.490233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124461 0.6888566 0.6126275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7025117646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993299056209E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 0.000094175 -0.000005718 0.000447851 2 6 0.000094176 0.000006030 0.000447843 3 6 0.000134769 -0.000026496 -0.000102668 4 6 0.000172401 0.000010133 -0.000705498 5 6 0.000172400 -0.000010630 -0.000705491 6 6 0.000134769 0.000026421 -0.000102682 7 6 0.000095453 -0.000064254 0.000825617 8 6 0.000095455 0.000064829 0.000825577 9 1 0.000010865 -0.000002304 -0.000009291 10 1 0.000007008 -0.000003639 -0.000101076 11 1 0.000007008 0.000003568 -0.000101080 12 1 0.000010865 0.000002297 -0.000009294 13 1 0.000015880 -0.000046898 0.000109230 14 1 0.000015882 0.000046973 0.000109197 15 1 0.000015963 -0.000044607 0.000098999 16 1 0.000015965 0.000044676 0.000098969 17 16 -0.000325752 0.000000046 0.000124204 18 8 0.000768496 -0.000000367 -0.001025635 19 8 -0.001535779 -0.000000060 -0.000224773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535779 RMS 0.000354660 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011245424 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63006 # 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 0.724770 -0.710685 -0.228502 2 6 0 0.724790 0.710506 -0.228998 3 6 0 1.924964 1.410274 -0.144101 4 6 0 3.129648 0.697566 -0.045589 5 6 0 3.129629 -0.697683 -0.045103 6 6 0 1.924925 -1.410427 -0.143118 7 6 0 -0.628255 -1.338221 -0.261119 8 6 0 -0.628218 1.338055 -0.262053 9 1 0 1.931149 2.498593 -0.142571 10 1 0 4.069745 1.242147 0.035475 11 1 0 4.069711 -1.242234 0.036340 12 1 0 1.931080 -2.498745 -0.140830 13 1 0 -0.851740 -1.783617 -1.251689 14 1 0 -0.851691 1.782766 -1.252934 15 1 0 -0.708339 2.190605 0.441585 16 1 0 -0.708399 -2.190276 0.443115 17 16 0 -1.729862 0.000077 0.151679 18 8 0 -2.863579 -0.000221 -0.745986 19 8 0 -1.967381 0.000578 1.577461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792859 2.411876 1.403182 0.000000 5 C 2.411876 2.792859 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491825 2.455410 3.753244 4.279335 3.818198 8 C 2.455410 1.491825 2.556925 3.818198 4.279335 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397251 2.158842 1.089460 2.157140 11 H 3.397251 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909025 3.414972 2.165526 13 H 2.164135 3.122818 4.374675 4.843799 4.299581 14 H 3.122818 2.164134 3.012984 4.299581 4.843799 15 H 3.304588 2.166618 2.808243 4.146884 4.827947 16 H 2.166618 3.304588 4.499265 4.827946 4.146883 17 S 2.583590 2.583590 3.928600 4.913272 4.913272 18 O 3.694428 3.694428 5.028112 6.074226 6.074226 19 O 3.318897 3.318896 4.483454 5.394421 5.394422 6 7 8 9 10 6 C 0.000000 7 C 2.556925 0.000000 8 C 3.753244 2.676276 0.000000 9 H 3.909025 4.613647 2.812736 0.000000 10 H 3.415889 5.368190 4.708352 2.486755 0.000000 11 H 2.158842 4.708352 5.368190 4.312684 2.484381 12 H 1.088337 2.812736 4.613647 4.997338 4.312684 13 H 3.012984 1.108852 3.282405 5.226082 5.918873 14 H 4.374674 3.282404 1.108852 3.080505 5.115936 15 H 4.499265 3.599002 1.108317 2.720844 4.888209 16 H 2.808243 1.108317 3.599002 5.412553 5.897318 17 S 3.928600 1.781847 1.781847 4.442090 5.932258 18 O 5.028111 2.649908 2.649908 5.440367 7.086970 19 O 4.483455 2.639321 2.639321 4.939344 6.353432 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115935 3.080504 0.000000 14 H 5.918872 5.226081 3.566384 0.000000 15 H 5.897319 5.412554 4.322289 1.748793 0.000000 16 H 4.888209 2.720844 1.748793 4.322289 4.380881 17 S 5.932258 4.442090 2.433537 2.433537 2.434331 18 O 7.086970 5.440367 2.735641 2.735642 3.294708 19 O 6.353433 4.939345 3.525917 3.525917 2.769768 16 17 18 19 16 H 0.000000 17 S 2.434331 0.000000 18 O 3.294708 1.446069 0.000000 19 O 2.769769 1.445430 2.490296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136533 0.6878917 0.6116920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6471818080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995102707982E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 0.000089285 -0.000006135 0.000425449 2 6 0.000089285 0.000006429 0.000425447 3 6 0.000123970 -0.000025901 -0.000099055 4 6 0.000154781 0.000010044 -0.000672159 5 6 0.000154779 -0.000010517 -0.000672138 6 6 0.000123969 0.000025829 -0.000099063 7 6 0.000090108 -0.000060425 0.000791540 8 6 0.000090109 0.000060974 0.000791501 9 1 0.000009972 -0.000002256 -0.000008947 10 1 0.000005144 -0.000003610 -0.000096159 11 1 0.000005143 0.000003543 -0.000096157 12 1 0.000009971 0.000002249 -0.000008944 13 1 0.000015149 -0.000044106 0.000106366 14 1 0.000015149 0.000044184 0.000106338 15 1 0.000015317 -0.000044362 0.000093921 16 1 0.000015317 0.000044425 0.000093886 17 16 -0.000302393 0.000000046 0.000118783 18 8 0.000753578 -0.000000344 -0.000968251 19 8 -0.001458632 -0.000000069 -0.000232359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458632 RMS 0.000338172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011909457 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87436 # 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 0.725872 -0.710613 -0.222161 2 6 0 0.725891 0.710437 -0.222657 3 6 0 1.926720 1.410174 -0.145599 4 6 0 3.132076 0.697580 -0.055615 5 6 0 3.132057 -0.697704 -0.055128 6 6 0 1.926681 -1.410328 -0.144616 7 6 0 -0.626775 -1.339011 -0.249254 8 6 0 -0.626738 1.338854 -0.250189 9 1 0 1.932859 2.498499 -0.144182 10 1 0 4.072737 1.242165 0.018578 11 1 0 4.072703 -1.242263 0.019444 12 1 0 1.932791 -2.498652 -0.142440 13 1 0 -0.849694 -1.793105 -1.236099 14 1 0 -0.849644 1.792264 -1.237351 15 1 0 -0.705756 2.185658 0.460642 16 1 0 -0.705815 -2.185317 0.462168 17 16 0 -1.731300 0.000077 0.152268 18 8 0 -2.855601 -0.000225 -0.757271 19 8 0 -1.983813 0.000577 1.575509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820502 2.429850 1.403129 7 C 1.491734 2.455738 3.753545 4.279504 3.818085 8 C 2.455738 1.491734 2.556594 3.818085 4.279504 9 H 3.429475 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429475 3.908832 3.414926 2.165474 13 H 2.163854 3.126860 4.377060 4.842679 4.295222 14 H 3.126860 2.163854 3.007676 4.295222 4.842679 15 H 3.302145 2.166284 2.810486 4.148476 4.827899 16 H 2.166284 3.302145 4.497463 4.827898 4.148476 17 S 2.585143 2.585143 3.931692 4.917535 4.917535 18 O 3.690249 3.690249 5.023342 6.068898 6.068898 19 O 3.328633 3.328633 4.499049 5.414674 5.414675 6 7 8 9 10 6 C 0.000000 7 C 2.556594 0.000000 8 C 3.753545 2.677865 0.000000 9 H 3.908832 4.614028 2.812037 0.000000 10 H 3.415831 5.368390 4.708147 2.486754 0.000000 11 H 2.158835 4.708147 5.368390 4.312657 2.484428 12 H 1.088344 2.812037 4.614028 4.997152 4.312657 13 H 3.007675 1.108944 3.291032 5.229985 5.917550 14 H 4.377060 3.291032 1.108944 3.071825 5.109775 15 H 4.497464 3.596316 1.108423 2.725063 4.890766 16 H 2.810486 1.108423 3.596316 5.410027 5.897369 17 S 3.931693 1.781671 1.781671 4.444778 5.936960 18 O 5.023341 2.649169 2.649169 5.435885 7.081478 19 O 4.499050 2.639282 2.639282 4.953511 6.375529 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109775 3.071824 0.000000 14 H 5.917549 5.229985 3.585369 0.000000 15 H 5.897370 5.410028 4.327841 1.748898 0.000000 16 H 4.890766 2.725064 1.748898 4.327841 4.370976 17 S 5.936960 4.444779 2.433165 2.433165 2.433845 18 O 7.081478 5.435885 2.732647 2.732647 3.298975 19 O 6.375530 4.953512 3.522593 3.522593 2.766033 16 17 18 19 16 H 0.000000 17 S 2.433845 0.000000 18 O 3.298975 1.446137 0.000000 19 O 2.766033 1.445468 2.490356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147991 0.6869646 0.6107931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5939673182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996822408822E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 0.000084515 -0.000006539 0.000403665 2 6 0.000084516 0.000006821 0.000403657 3 6 0.000113683 -0.000025325 -0.000095383 4 6 0.000138195 0.000009952 -0.000639518 5 6 0.000138194 -0.000010402 -0.000639506 6 6 0.000113684 0.000025256 -0.000095388 7 6 0.000084883 -0.000056692 0.000757739 8 6 0.000084885 0.000057221 0.000757708 9 1 0.000009126 -0.000002210 -0.000008595 10 1 0.000003398 -0.000003582 -0.000091355 11 1 0.000003399 0.000003518 -0.000091358 12 1 0.000009126 0.000002203 -0.000008596 13 1 0.000014478 -0.000041325 0.000103478 14 1 0.000014479 0.000041396 0.000103450 15 1 0.000014671 -0.000044061 0.000088864 16 1 0.000014672 0.000044122 0.000088834 17 16 -0.000280278 0.000000043 0.000113390 18 8 0.000737506 -0.000000323 -0.000912346 19 8 -0.001383131 -0.000000072 -0.000238740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383131 RMS 0.000322036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012626461 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11865 # 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 0.726957 -0.710542 -0.215845 2 6 0 0.726976 0.710371 -0.216341 3 6 0 1.928405 1.410076 -0.147113 4 6 0 3.134370 0.697593 -0.065626 5 6 0 3.134351 -0.697725 -0.065140 6 6 0 1.928366 -1.410232 -0.146129 7 6 0 -0.625302 -1.339781 -0.237335 8 6 0 -0.625266 1.339632 -0.238270 9 1 0 1.934498 2.498409 -0.145806 10 1 0 4.075542 1.242181 0.001722 11 1 0 4.075508 -1.242291 0.002588 12 1 0 1.934429 -2.498563 -0.144064 13 1 0 -0.847686 -1.802606 -1.220336 14 1 0 -0.847636 1.801776 -1.221595 15 1 0 -0.703167 2.180572 0.479771 16 1 0 -0.703226 -2.180218 0.481293 17 16 0 -1.732678 0.000077 0.152855 18 8 0 -2.847424 -0.000229 -0.768470 19 8 0 -2.000180 0.000577 1.573396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420913 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 C 1.491646 2.456058 3.753835 4.279663 3.817968 8 C 2.456058 1.491646 2.556268 3.817968 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397538 2.158828 1.089457 2.157208 11 H 3.397538 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908645 3.414882 2.165423 13 H 2.163586 3.130913 4.379476 4.841603 4.290904 14 H 3.130913 2.163586 3.002390 4.290904 4.841602 15 H 3.299648 2.165958 2.812795 4.150105 4.827842 16 H 2.165958 3.299647 4.495619 4.827842 4.150105 17 S 2.586643 2.586643 3.934668 4.921628 4.921628 18 O 3.685937 3.685937 5.018325 6.063233 6.063233 19 O 3.338315 3.338315 4.514490 5.434688 5.434688 6 7 8 9 10 6 C 0.000000 7 C 2.556268 0.000000 8 C 3.753835 2.679413 0.000000 9 H 3.908645 4.614396 2.811352 0.000000 10 H 3.415774 5.368576 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368576 4.312630 2.484473 12 H 1.088350 2.811352 4.614396 4.996972 4.312630 13 H 3.002390 1.109033 3.299634 5.233917 5.916276 14 H 4.379476 3.299633 1.109033 3.063150 5.103659 15 H 4.495619 3.593493 1.108527 2.729403 4.893380 16 H 2.812795 1.108527 3.593493 5.407438 5.897408 17 S 3.934668 1.781502 1.781502 4.447363 5.941471 18 O 5.018325 2.648457 2.648457 5.431176 7.075608 19 O 4.514491 2.639241 2.639241 4.967546 6.397354 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103659 3.063149 0.000000 14 H 5.916276 5.233916 3.604382 0.000000 15 H 5.897409 5.407438 4.333239 1.749001 0.000000 16 H 4.893380 2.729404 1.749001 4.333238 4.360790 17 S 5.941472 4.447363 2.432803 2.432803 2.433378 18 O 7.075608 5.431176 2.729779 2.729779 3.303307 19 O 6.397354 4.967547 3.519183 3.519183 2.762361 16 17 18 19 16 H 0.000000 17 S 2.433378 0.000000 18 O 3.303307 1.446201 0.000000 19 O 2.762362 1.445508 2.490413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158850 0.6860754 0.6099309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5428685577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998459818974E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 0.000079920 -0.000007015 0.000382498 2 6 0.000079920 0.000007280 0.000382490 3 6 0.000103840 -0.000024769 -0.000091661 4 6 0.000122659 0.000009789 -0.000607567 5 6 0.000122658 -0.000010216 -0.000607560 6 6 0.000103841 0.000024702 -0.000091681 7 6 0.000079773 -0.000053032 0.000724229 8 6 0.000079775 0.000053536 0.000724194 9 1 0.000008323 -0.000002166 -0.000008242 10 1 0.000001769 -0.000003555 -0.000086669 11 1 0.000001770 0.000003494 -0.000086673 12 1 0.000008324 0.000002160 -0.000008245 13 1 0.000013819 -0.000038561 0.000100562 14 1 0.000013821 0.000038631 0.000100535 15 1 0.000014028 -0.000043703 0.000083835 16 1 0.000014029 0.000043762 0.000083804 17 16 -0.000259323 0.000000040 0.000108051 18 8 0.000720323 -0.000000310 -0.000857891 19 8 -0.001309270 -0.000000068 -0.000244011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309270 RMS 0.000306242 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013406949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36295 # 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 0.728025 -0.710473 -0.209553 2 6 0 0.728044 0.710306 -0.210048 3 6 0 1.930018 1.409982 -0.148640 4 6 0 3.136529 0.697606 -0.075624 5 6 0 3.136509 -0.697745 -0.075137 6 6 0 1.929979 -1.410139 -0.147657 7 6 0 -0.623839 -1.340529 -0.225363 8 6 0 -0.623802 1.340388 -0.226299 9 1 0 1.936065 2.498321 -0.147443 10 1 0 4.078161 1.242197 -0.015093 11 1 0 4.078127 -1.242319 -0.014227 12 1 0 1.935996 -2.498476 -0.145701 13 1 0 -0.845716 -1.812114 -1.204403 14 1 0 -0.845666 1.811296 -1.205668 15 1 0 -0.700574 2.175346 0.498965 16 1 0 -0.700633 -2.174978 0.500484 17 16 0 -1.733998 0.000077 0.153442 18 8 0 -2.839049 -0.000233 -0.779581 19 8 0 -2.016479 0.000576 1.571122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 C 1.491561 2.456369 3.754115 4.279811 3.817847 8 C 2.456369 1.491561 2.555948 3.817847 4.279811 9 H 3.429224 2.158756 1.088356 2.165374 3.414840 10 H 3.882543 3.397675 2.158820 1.089455 2.157240 11 H 3.397675 3.882543 3.415719 2.157240 1.089455 12 H 2.158756 3.429224 3.908464 3.414840 2.165374 13 H 2.163331 3.134975 4.381922 4.840570 4.286628 14 H 3.134975 2.163331 2.997129 4.286628 4.840569 15 H 3.297096 2.165639 2.815171 4.151773 4.827779 16 H 2.165639 3.297096 4.493732 4.827779 4.151773 17 S 2.588088 2.588088 3.937524 4.925550 4.925550 18 O 3.681492 3.681492 5.013062 6.057232 6.057232 19 O 3.347939 3.347939 4.529773 5.454458 5.454458 6 7 8 9 10 6 C 0.000000 7 C 2.555948 0.000000 8 C 3.754115 2.680917 0.000000 9 H 3.908464 4.614753 2.810684 0.000000 10 H 3.415719 5.368750 4.707728 2.486753 0.000000 11 H 2.158820 4.707728 5.368750 4.312605 2.484515 12 H 1.088356 2.810684 4.614753 4.996798 4.312605 13 H 2.997129 1.109118 3.308203 5.237874 5.915052 14 H 4.381922 3.308203 1.109118 3.054484 5.097589 15 H 4.493732 3.590531 1.108628 2.733865 4.896052 16 H 2.815171 1.108628 3.590531 5.404786 5.897438 17 S 3.937524 1.781340 1.781340 4.449844 5.945793 18 O 5.013062 2.647774 2.647774 5.426240 7.069360 19 O 4.529774 2.639198 2.639198 4.981445 6.418904 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097589 3.054483 0.000000 14 H 5.915051 5.237873 3.623411 0.000000 15 H 5.897438 5.404786 4.338475 1.749102 0.000000 16 H 4.896052 2.733866 1.749102 4.338475 4.350324 17 S 5.945793 4.449844 2.432453 2.432453 2.432929 18 O 7.069360 5.426240 2.727043 2.727043 3.307703 19 O 6.418905 4.981446 3.515690 3.515690 2.758759 16 17 18 19 16 H 0.000000 17 S 2.432929 0.000000 18 O 3.307703 1.446260 0.000000 19 O 2.758759 1.445549 2.490467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169127 0.6852237 0.6091051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4938844211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100001655610 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 0.000075417 -0.000007376 0.000361896 2 6 0.000075416 0.000007626 0.000361893 3 6 0.000094607 -0.000024236 -0.000087880 4 6 0.000108043 0.000009721 -0.000576312 5 6 0.000108043 -0.000010125 -0.000576297 6 6 0.000094606 0.000024172 -0.000087888 7 6 0.000074800 -0.000049510 0.000691001 8 6 0.000074801 0.000049991 0.000690971 9 1 0.000007564 -0.000002124 -0.000007889 10 1 0.000000254 -0.000003527 -0.000082102 11 1 0.000000253 0.000003470 -0.000082101 12 1 0.000007564 0.000002118 -0.000007887 13 1 0.000013190 -0.000035804 0.000097612 14 1 0.000013189 0.000035873 0.000097588 15 1 0.000013388 -0.000043290 0.000078842 16 1 0.000013388 0.000043344 0.000078810 17 16 -0.000239590 0.000000040 0.000102794 18 8 0.000702091 -0.000000285 -0.000804884 19 8 -0.001237022 -0.000000078 -0.000248169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237022 RMS 0.000290783 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014249154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60725 # 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 0.729076 -0.710406 -0.203284 2 6 0 0.729095 0.710244 -0.203780 3 6 0 1.931559 1.409892 -0.150181 4 6 0 3.138553 0.697620 -0.085607 5 6 0 3.138534 -0.697765 -0.085120 6 6 0 1.931520 -1.410049 -0.149198 7 6 0 -0.622383 -1.341253 -0.213340 8 6 0 -0.622346 1.341121 -0.214276 9 1 0 1.937559 2.498237 -0.149091 10 1 0 4.080594 1.242211 -0.031868 11 1 0 4.080560 -1.242345 -0.031002 12 1 0 1.937491 -2.498393 -0.147349 13 1 0 -0.843784 -1.821626 -1.188301 14 1 0 -0.843734 1.820819 -1.189572 15 1 0 -0.697978 2.169978 0.518219 16 1 0 -0.698037 -2.169597 0.519734 17 16 0 -1.735258 0.000078 0.154027 18 8 0 -2.830477 -0.000237 -0.790602 19 8 0 -2.032706 0.000576 1.568687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819941 2.429658 1.402974 7 C 1.491479 2.456670 3.754385 4.279948 3.817724 8 C 2.456670 1.491479 2.555635 3.817724 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415666 2.157272 1.089454 12 H 2.158771 3.429104 3.908290 3.414800 2.165326 13 H 2.163089 3.139044 4.384395 4.839580 4.282397 14 H 3.139043 2.163089 2.991896 4.282397 4.839580 15 H 3.294490 2.165328 2.817615 4.153482 4.827711 16 H 2.165328 3.294490 4.491804 4.827711 4.153482 17 S 2.589479 2.589479 3.940262 4.929303 4.929303 18 O 3.676914 3.676914 5.007553 6.050896 6.050896 19 O 3.357501 3.357501 4.544896 5.473982 5.473982 6 7 8 9 10 6 C 0.000000 7 C 2.555635 0.000000 8 C 3.754385 2.682374 0.000000 9 H 3.908290 4.615096 2.810033 0.000000 10 H 3.415666 5.368912 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368912 4.312580 2.484556 12 H 1.088362 2.810033 4.615096 4.996630 4.312580 13 H 2.991896 1.109200 3.316734 5.241854 5.913876 14 H 4.384395 3.316734 1.109200 3.045831 5.091569 15 H 4.491804 3.587428 1.108726 2.738451 4.898786 16 H 2.817615 1.108726 3.587428 5.402070 5.897459 17 S 3.940262 1.781184 1.781184 4.452221 5.949924 18 O 5.007553 2.647118 2.647118 5.421077 7.062738 19 O 4.544896 2.639154 2.639154 4.995206 6.440177 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091569 3.045830 0.000000 14 H 5.913876 5.241854 3.642445 0.000000 15 H 5.897459 5.402071 4.343544 1.749202 0.000000 16 H 4.898786 2.738451 1.749202 4.343544 4.339575 17 S 5.949924 4.452221 2.432113 2.432113 2.432500 18 O 7.062738 5.421077 2.724440 2.724440 3.312160 19 O 6.440177 4.995206 3.512112 3.512112 2.755230 16 17 18 19 16 H 0.000000 17 S 2.432500 0.000000 18 O 3.312160 1.446316 0.000000 19 O 2.755230 1.445592 2.490518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178837 0.6844096 0.6083156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4470152327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100149419300 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 0.000071073 -0.000007796 0.000341880 2 6 0.000071075 0.000008034 0.000341871 3 6 0.000085800 -0.000023723 -0.000084074 4 6 0.000094410 0.000009589 -0.000545714 5 6 0.000094409 -0.000009972 -0.000545704 6 6 0.000085802 0.000023663 -0.000084084 7 6 0.000069940 -0.000046076 0.000658067 8 6 0.000069942 0.000046535 0.000658039 9 1 0.000006847 -0.000002084 -0.000007531 10 1 -0.000001159 -0.000003502 -0.000077631 11 1 -0.000001158 0.000003448 -0.000077634 12 1 0.000006847 0.000002078 -0.000007533 13 1 0.000012593 -0.000033072 0.000094638 14 1 0.000012594 0.000033136 0.000094616 15 1 0.000012749 -0.000042818 0.000073881 16 1 0.000012750 0.000042869 0.000073852 17 16 -0.000220930 0.000000036 0.000097593 18 8 0.000682805 -0.000000269 -0.000753313 19 8 -0.001166391 -0.000000076 -0.000251217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166391 RMS 0.000275648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015165439 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85155 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730109 -0.710342 -0.197038 2 6 0 0.730128 0.710184 -0.197534 3 6 0 1.933027 1.409804 -0.151735 4 6 0 3.140443 0.697632 -0.095576 5 6 0 3.140424 -0.697785 -0.095089 6 6 0 1.932988 -1.409963 -0.150751 7 6 0 -0.620937 -1.341953 -0.201268 8 6 0 -0.620900 1.341830 -0.202205 9 1 0 1.938981 2.498155 -0.150750 10 1 0 4.082844 1.242225 -0.048605 11 1 0 4.082810 -1.242370 -0.047738 12 1 0 1.938913 -2.498313 -0.149008 13 1 0 -0.841887 -1.831136 -1.172031 14 1 0 -0.841837 1.830340 -1.173309 15 1 0 -0.695380 2.164469 0.537526 16 1 0 -0.695439 -2.164074 0.539037 17 16 0 -1.736460 0.000078 0.154611 18 8 0 -2.821710 -0.000241 -0.801531 19 8 0 -2.048859 0.000575 1.566089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420526 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793277 2.412503 1.402925 0.000000 5 C 2.412503 2.793277 2.429599 1.395417 0.000000 6 C 1.392312 2.438049 2.819768 2.429599 1.402925 7 C 1.491400 2.456961 3.754644 4.280077 3.817599 8 C 2.456961 1.491400 2.555330 3.817599 4.280077 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882703 3.415614 2.157303 1.089453 12 H 2.158786 3.428989 3.908123 3.414762 2.165280 13 H 2.162860 3.143117 4.386895 4.838634 4.278211 14 H 3.143116 2.162859 2.986693 4.278211 4.838634 15 H 3.291830 2.165025 2.820128 4.155234 4.827639 16 H 2.165025 3.291829 4.489834 4.827639 4.155234 17 S 2.590813 2.590813 3.942881 4.932885 4.932886 18 O 3.672203 3.672203 5.001798 6.044226 6.044226 19 O 3.366999 3.366999 4.559853 5.493258 5.493258 6 7 8 9 10 6 C 0.000000 7 C 2.555330 0.000000 8 C 3.754644 2.683783 0.000000 9 H 3.908123 4.615427 2.809400 0.000000 10 H 3.415614 5.369063 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369063 4.312557 2.484595 12 H 1.088368 2.809400 4.615427 4.996469 4.312557 13 H 2.986692 1.109279 3.325223 5.245856 5.912750 14 H 4.386894 3.325223 1.109279 3.037195 5.085600 15 H 4.489834 3.584182 1.108822 2.743161 4.901583 16 H 2.820128 1.108822 3.584182 5.399293 5.897473 17 S 3.942881 1.781036 1.781036 4.454493 5.953866 18 O 5.001798 2.646490 2.646490 5.415689 7.055742 19 O 4.559854 2.639109 2.639109 5.008824 6.461170 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085600 3.037195 0.000000 14 H 5.912750 5.245856 3.661476 0.000000 15 H 5.897474 5.399293 4.348438 1.749300 0.000000 16 H 4.901583 2.743161 1.749300 4.348438 4.328544 17 S 5.953867 4.454493 2.431786 2.431786 2.432090 18 O 7.055742 5.415689 2.721974 2.721974 3.316674 19 O 6.461170 5.008824 3.508453 3.508453 2.751779 16 17 18 19 16 H 0.000000 17 S 2.432090 0.000000 18 O 3.316674 1.446366 0.000000 19 O 2.751779 1.445636 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187996 0.6836330 0.6075623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4022604209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100289425482 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 0.000066863 -0.000008183 0.000322401 2 6 0.000066863 0.000008406 0.000322392 3 6 0.000077501 -0.000023232 -0.000080230 4 6 0.000081680 0.000009477 -0.000515770 5 6 0.000081679 -0.000009839 -0.000515761 6 6 0.000077502 0.000023174 -0.000080245 7 6 0.000065207 -0.000042770 0.000625428 8 6 0.000065209 0.000043205 0.000625399 9 1 0.000006172 -0.000002044 -0.000007172 10 1 -0.000002466 -0.000003478 -0.000073265 11 1 -0.000002466 0.000003427 -0.000073267 12 1 0.000006172 0.000002039 -0.000007173 13 1 0.000012026 -0.000030356 0.000091633 14 1 0.000012027 0.000030420 0.000091612 15 1 0.000012114 -0.000042288 0.000068960 16 1 0.000012115 0.000042336 0.000068930 17 16 -0.000203372 0.000000035 0.000092466 18 8 0.000662521 -0.000000253 -0.000703157 19 8 -0.001097347 -0.000000075 -0.000253181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097347 RMS 0.000260828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016163639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09585 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731123 -0.710279 -0.190814 2 6 0 0.731142 0.710126 -0.191309 3 6 0 1.934421 1.409721 -0.153300 4 6 0 3.142199 0.697645 -0.105531 5 6 0 3.142180 -0.697804 -0.105044 6 6 0 1.934383 -1.409880 -0.152317 7 6 0 -0.619499 -1.342628 -0.189150 8 6 0 -0.619463 1.342513 -0.190087 9 1 0 1.940330 2.498077 -0.152420 10 1 0 4.084911 1.242238 -0.065302 11 1 0 4.084877 -1.242395 -0.064436 12 1 0 1.940262 -2.498236 -0.150677 13 1 0 -0.840027 -1.840637 -1.155597 14 1 0 -0.839976 1.839853 -1.156881 15 1 0 -0.692782 2.158819 0.556881 16 1 0 -0.692841 -2.158411 0.558387 17 16 0 -1.737602 0.000078 0.155193 18 8 0 -2.812750 -0.000245 -0.812366 19 8 0 -2.064935 0.000574 1.563329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420406 0.000000 3 C 2.437978 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429542 1.395449 0.000000 6 C 1.392393 2.437978 2.819601 2.429542 1.402876 7 C 1.491324 2.457242 3.754893 4.280197 3.817474 8 C 2.457242 1.491324 2.555033 3.817474 4.280197 9 H 3.428879 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882778 3.415563 2.157332 1.089451 12 H 2.158800 3.428879 3.907962 3.414725 2.165236 13 H 2.162643 3.147192 4.389417 4.837731 4.274073 14 H 3.147192 2.162643 2.981521 4.274073 4.837731 15 H 3.289115 2.164731 2.822712 4.157030 4.827564 16 H 2.164731 3.289115 4.487824 4.827564 4.157030 17 S 2.592091 2.592091 3.945379 4.936298 4.936298 18 O 3.667357 3.667357 4.995798 6.037225 6.037225 19 O 3.376428 3.376428 4.574643 5.512281 5.512282 6 7 8 9 10 6 C 0.000000 7 C 2.555033 0.000000 8 C 3.754893 2.685142 0.000000 9 H 3.907962 4.615745 2.808787 0.000000 10 H 3.415563 5.369203 4.707096 2.486755 0.000000 11 H 2.158796 4.707096 5.369203 4.312534 2.484633 12 H 1.088373 2.808787 4.615745 4.996314 4.312534 13 H 2.981521 1.109353 3.333662 5.249876 5.911672 14 H 4.389417 3.333662 1.109353 3.028581 5.079685 15 H 4.487825 3.580791 1.108914 2.747996 4.904445 16 H 2.822712 1.108914 3.580791 5.396454 5.897483 17 S 3.945379 1.780895 1.780895 4.456660 5.957620 18 O 4.995798 2.645891 2.645891 5.410075 7.048374 19 O 4.574643 2.639064 2.639064 5.022297 6.481880 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079685 3.028581 0.000000 14 H 5.911672 5.249875 3.680491 0.000000 15 H 5.897483 5.396454 4.353149 1.749396 0.000000 16 H 4.904445 2.747997 1.749396 4.353149 4.317230 17 S 5.957620 4.456660 2.431470 2.431470 2.431700 18 O 7.048374 5.410075 2.719648 2.719649 3.321243 19 O 6.481880 5.022297 3.504713 3.504713 2.748411 16 17 18 19 16 H 0.000000 17 S 2.431700 0.000000 18 O 3.321243 1.446413 0.000000 19 O 2.748411 1.445681 2.490612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196619 0.6828936 0.6068452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3596186981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100421821636 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000062796 -0.000008559 0.000303442 2 6 0.000062797 0.000008770 0.000303434 3 6 0.000069675 -0.000022763 -0.000076362 4 6 0.000069836 0.000009363 -0.000486454 5 6 0.000069836 -0.000009705 -0.000486445 6 6 0.000069676 0.000022707 -0.000076375 7 6 0.000060593 -0.000039587 0.000593080 8 6 0.000060594 0.000040000 0.000593054 9 1 0.000005536 -0.000002007 -0.000006812 10 1 -0.000003675 -0.000003454 -0.000068998 11 1 -0.000003674 0.000003406 -0.000069001 12 1 0.000005536 0.000002002 -0.000006814 13 1 0.000011487 -0.000027665 0.000088600 14 1 0.000011488 0.000027726 0.000088581 15 1 0.000011483 -0.000041701 0.000064080 16 1 0.000011484 0.000041745 0.000064052 17 16 -0.000186876 0.000000033 0.000087414 18 8 0.000641278 -0.000000236 -0.000654386 19 8 -0.001029868 -0.000000076 -0.000254089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029868 RMS 0.000246312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017257035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34015 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732118 -0.710220 -0.184610 2 6 0 0.732138 0.710071 -0.185106 3 6 0 1.935742 1.409641 -0.154877 4 6 0 3.143822 0.697657 -0.115471 5 6 0 3.143803 -0.697823 -0.114984 6 6 0 1.935703 -1.409801 -0.153893 7 6 0 -0.618071 -1.343277 -0.176986 8 6 0 -0.618034 1.343170 -0.177924 9 1 0 1.941606 2.498003 -0.154098 10 1 0 4.086795 1.242249 -0.081962 11 1 0 4.086760 -1.242418 -0.081095 12 1 0 1.941537 -2.498163 -0.152355 13 1 0 -0.838200 -1.850126 -1.139000 14 1 0 -0.838149 1.849354 -1.140291 15 1 0 -0.690185 2.153027 0.576275 16 1 0 -0.690244 -2.152605 0.577778 17 16 0 -1.738686 0.000078 0.155772 18 8 0 -2.803596 -0.000249 -0.823104 19 8 0 -2.080931 0.000573 1.560405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412721 1.402830 0.000000 5 C 2.412721 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457512 3.755131 4.280308 3.817349 8 C 2.457512 1.491252 2.554745 3.817349 4.280308 9 H 3.428773 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398172 2.158788 1.089450 2.157361 11 H 3.398172 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428773 3.907809 3.414690 2.165193 13 H 2.162440 3.151267 4.391962 4.836870 4.269984 14 H 3.151267 2.162440 2.976384 4.269984 4.836870 15 H 3.286347 2.164446 2.825367 4.158873 4.827489 16 H 2.164446 3.286346 4.485775 4.827489 4.158873 17 S 2.593310 2.593310 3.947758 4.939542 4.939542 18 O 3.662378 3.662378 4.989553 6.029892 6.029892 19 O 3.385787 3.385786 4.589262 5.531051 5.531051 6 7 8 9 10 6 C 0.000000 7 C 2.554745 0.000000 8 C 3.755131 2.686447 0.000000 9 H 3.907809 4.616048 2.808196 0.000000 10 H 3.415515 5.369333 4.706890 2.486756 0.000000 11 H 2.158788 4.706890 5.369333 4.312513 2.484668 12 H 1.088378 2.808196 4.616048 4.996166 4.312513 13 H 2.976384 1.109425 3.342048 5.253911 5.910642 14 H 4.391962 3.342048 1.109425 3.019994 5.073826 15 H 4.485775 3.577254 1.109004 2.752958 4.907375 16 H 2.825367 1.109004 3.577253 5.393554 5.897490 17 S 3.947758 1.780761 1.780761 4.458721 5.961185 18 O 4.989553 2.645319 2.645319 5.404237 7.040638 19 O 4.589262 2.639019 2.639019 5.035621 6.502304 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073826 3.019994 0.000000 14 H 5.910642 5.253911 3.699481 0.000000 15 H 5.897490 5.393555 4.357673 1.749489 0.000000 16 H 4.907375 2.752958 1.749489 4.357673 4.305632 17 S 5.961185 4.458721 2.431166 2.431166 2.431330 18 O 7.040638 5.404237 2.717465 2.717466 3.325863 19 O 6.502305 5.035621 3.500894 3.500894 2.745130 16 17 18 19 16 H 0.000000 17 S 2.431330 0.000000 18 O 3.325863 1.446455 0.000000 19 O 2.745130 1.445727 2.490655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204719 0.6821914 0.6061640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3190892028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100546749955 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000058883 -0.000008948 0.000284981 2 6 0.000058883 0.000009146 0.000284970 3 6 0.000062292 -0.000022316 -0.000072470 4 6 0.000058861 0.000009229 -0.000457740 5 6 0.000058861 -0.000009550 -0.000457734 6 6 0.000062293 0.000022264 -0.000072486 7 6 0.000056093 -0.000036525 0.000561024 8 6 0.000056094 0.000036915 0.000561000 9 1 0.000004941 -0.000001971 -0.000006453 10 1 -0.000004788 -0.000003431 -0.000064829 11 1 -0.000004788 0.000003386 -0.000064832 12 1 0.000004941 0.000001966 -0.000006454 13 1 0.000010974 -0.000025000 0.000085538 14 1 0.000010975 0.000025060 0.000085521 15 1 0.000010856 -0.000041054 0.000059244 16 1 0.000010857 0.000041095 0.000059215 17 16 -0.000171411 0.000000031 0.000082437 18 8 0.000619110 -0.000000221 -0.000606968 19 8 -0.000963929 -0.000000076 -0.000253965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963929 RMS 0.000232088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018466975 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58445 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733094 -0.710162 -0.178426 2 6 0 0.733114 0.710018 -0.178922 3 6 0 1.936988 1.409564 -0.156463 4 6 0 3.145311 0.697668 -0.125396 5 6 0 3.145292 -0.697842 -0.124910 6 6 0 1.936950 -1.409726 -0.155480 7 6 0 -0.616653 -1.343898 -0.164780 8 6 0 -0.616616 1.343800 -0.165718 9 1 0 1.942808 2.497932 -0.155784 10 1 0 4.088497 1.242260 -0.098584 11 1 0 4.088463 -1.242441 -0.097718 12 1 0 1.942740 -2.498093 -0.154042 13 1 0 -0.836408 -1.859597 -1.122243 14 1 0 -0.836356 1.858837 -1.123540 15 1 0 -0.687591 2.147093 0.595705 16 1 0 -0.687650 -2.146658 0.597203 17 16 0 -1.739711 0.000078 0.156350 18 8 0 -2.794252 -0.000253 -0.833744 19 8 0 -2.096843 0.000572 1.557319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793490 2.412823 1.402785 0.000000 5 C 2.412823 2.793490 2.429435 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429435 1.402785 7 C 1.491182 2.457771 3.755357 4.280411 3.817225 8 C 2.457771 1.491182 2.554468 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165153 3.414658 10 H 3.882918 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882918 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165153 13 H 2.162250 3.155340 4.394528 4.836051 4.265944 14 H 3.155340 2.162250 2.971284 4.265944 4.836051 15 H 3.283524 2.164170 2.828095 4.160764 4.827414 16 H 2.164170 3.283524 4.483687 4.827414 4.160764 17 S 2.594471 2.594471 3.950015 4.942616 4.942616 18 O 3.657264 3.657264 4.983064 6.022230 6.022230 19 O 3.395070 3.395070 4.603706 5.549564 5.549564 6 7 8 9 10 6 C 0.000000 7 C 2.554468 0.000000 8 C 3.755357 2.687698 0.000000 9 H 3.907662 4.616338 2.807627 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807627 4.616338 4.996025 4.312492 13 H 2.971283 1.109492 3.350373 5.257960 5.909660 14 H 4.394527 3.350373 1.109492 3.011437 5.068025 15 H 4.483687 3.573568 1.109090 2.758047 4.910374 16 H 2.828095 1.109090 3.573568 5.390594 5.897496 17 S 3.950015 1.780634 1.780634 4.460678 5.964563 18 O 4.983064 2.644775 2.644775 5.398175 7.032533 19 O 4.603706 2.638975 2.638975 5.048793 6.522441 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068025 3.011436 0.000000 14 H 5.909660 5.257960 3.718434 0.000000 15 H 5.897496 5.390595 4.362001 1.749579 0.000000 16 H 4.910374 2.758047 1.749579 4.362001 4.293751 17 S 5.964563 4.460678 2.430874 2.430874 2.430979 18 O 7.032533 5.398175 2.715428 2.715428 3.330531 19 O 6.522441 5.048793 3.496996 3.496996 2.741942 16 17 18 19 16 H 0.000000 17 S 2.430979 0.000000 18 O 3.330531 1.446493 0.000000 19 O 2.741942 1.445773 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212311 0.6815264 0.6055188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2806712565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664347098 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 0.000055090 -0.000009270 0.000266991 2 6 0.000055090 0.000009455 0.000266985 3 6 0.000055421 -0.000021894 -0.000068559 4 6 0.000048689 0.000009149 -0.000429618 5 6 0.000048688 -0.000009450 -0.000429608 6 6 0.000055421 0.000021844 -0.000068572 7 6 0.000051717 -0.000033608 0.000529252 8 6 0.000051718 0.000033977 0.000529231 9 1 0.000004384 -0.000001937 -0.000006093 10 1 -0.000005808 -0.000003409 -0.000060752 11 1 -0.000005808 0.000003367 -0.000060754 12 1 0.000004384 0.000001933 -0.000006094 13 1 0.000010486 -0.000022363 0.000082444 14 1 0.000010487 0.000022420 0.000082428 15 1 0.000010233 -0.000040348 0.000054455 16 1 0.000010234 0.000040386 0.000054427 17 16 -0.000156946 0.000000030 0.000077546 18 8 0.000596027 -0.000000202 -0.000560907 19 8 -0.000899505 -0.000000079 -0.000252803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899505 RMS 0.000218147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019792441 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82874 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734050 -0.710108 -0.172261 2 6 0 0.734070 0.709967 -0.172757 3 6 0 1.938160 1.409491 -0.158059 4 6 0 3.146667 0.697679 -0.135307 5 6 0 3.146648 -0.697860 -0.134821 6 6 0 1.938122 -1.409655 -0.157076 7 6 0 -0.615245 -1.344491 -0.152533 8 6 0 -0.615208 1.344401 -0.153471 9 1 0 1.943937 2.497864 -0.157478 10 1 0 4.090018 1.242270 -0.115171 11 1 0 4.089984 -1.242462 -0.114304 12 1 0 1.943868 -2.498026 -0.155736 13 1 0 -0.834647 -1.869045 -1.105328 14 1 0 -0.834596 1.868296 -1.106633 15 1 0 -0.685000 2.141018 0.615161 16 1 0 -0.685059 -2.140569 0.616656 17 16 0 -1.740677 0.000079 0.156924 18 8 0 -2.784717 -0.000256 -0.844284 19 8 0 -2.112670 0.000571 1.554070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420075 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412919 1.402741 0.000000 5 C 2.412919 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458019 3.755573 4.280506 3.817104 8 C 2.458019 1.491116 2.554202 3.817104 4.280506 9 H 3.428575 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428575 3.907523 3.414627 2.165114 13 H 2.162074 3.159409 4.397111 4.835274 4.261957 14 H 3.159409 2.162074 2.966222 4.261957 4.835274 15 H 3.280649 2.163904 2.830896 4.162704 4.827342 16 H 2.163904 3.280649 4.481562 4.827342 4.162704 17 S 2.595573 2.595573 3.952151 4.945521 4.945521 18 O 3.652017 3.652017 4.976331 6.014240 6.014240 19 O 3.404277 3.404277 4.617973 5.567817 5.567817 6 7 8 9 10 6 C 0.000000 7 C 2.554202 0.000000 8 C 3.755573 2.688892 0.000000 9 H 3.907523 4.616614 2.807083 0.000000 10 H 3.415424 5.369565 4.706490 2.486759 0.000000 11 H 2.158771 4.706490 5.369565 4.312473 2.484733 12 H 1.088388 2.807083 4.616614 4.995891 4.312473 13 H 2.966222 1.109556 3.358634 5.262019 5.908724 14 H 4.397111 3.358634 1.109556 3.002914 5.062285 15 H 4.481562 3.569733 1.109173 2.763263 4.913444 16 H 2.830896 1.109173 3.569733 5.387575 5.897502 17 S 3.952151 1.780514 1.780514 4.462528 5.967753 18 O 4.976331 2.644258 2.644258 5.391890 7.024064 19 O 4.617973 2.638933 2.638933 5.061811 6.542287 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062285 3.002914 0.000000 14 H 5.908724 5.262019 3.737341 0.000000 15 H 5.897503 5.387575 4.366129 1.749666 0.000000 16 H 4.913444 2.763263 1.749666 4.366129 4.281588 17 S 5.967753 4.462528 2.430595 2.430595 2.430649 18 O 7.024063 5.391890 2.713538 2.713538 3.335244 19 O 6.542287 5.061811 3.493023 3.493023 2.738851 16 17 18 19 16 H 0.000000 17 S 2.430649 0.000000 18 O 3.335244 1.446527 0.000000 19 O 2.738851 1.445820 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219407 0.6808983 0.6049094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2443629339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100774743956 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000051445 -0.000009591 0.000249458 2 6 0.000051445 0.000009763 0.000249445 3 6 0.000048984 -0.000021490 -0.000064634 4 6 0.000039327 0.000009054 -0.000402046 5 6 0.000039327 -0.000009335 -0.000402045 6 6 0.000048985 0.000021443 -0.000064652 7 6 0.000047453 -0.000030827 0.000497765 8 6 0.000047454 0.000031174 0.000497744 9 1 0.000003865 -0.000001905 -0.000005734 10 1 -0.000006740 -0.000003389 -0.000056763 11 1 -0.000006740 0.000003350 -0.000056768 12 1 0.000003865 0.000001901 -0.000005737 13 1 0.000010021 -0.000019757 0.000079320 14 1 0.000010022 0.000019812 0.000079306 15 1 0.000009614 -0.000039584 0.000049715 16 1 0.000009616 0.000039618 0.000049687 17 16 -0.000143443 0.000000027 0.000072728 18 8 0.000572063 -0.000000190 -0.000516148 19 8 -0.000836563 -0.000000073 -0.000250640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836563 RMS 0.000204475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021264027 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07304 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734986 -0.710055 -0.166114 2 6 0 0.735005 0.709919 -0.166609 3 6 0 1.939257 1.409423 -0.159663 4 6 0 3.147890 0.697689 -0.145204 5 6 0 3.147871 -0.697877 -0.144717 6 6 0 1.939219 -1.409587 -0.158680 7 6 0 -0.613846 -1.345055 -0.140247 8 6 0 -0.613810 1.344973 -0.141185 9 1 0 1.944992 2.497800 -0.159179 10 1 0 4.091359 1.242279 -0.131721 11 1 0 4.091325 -1.242483 -0.130855 12 1 0 1.944923 -2.497964 -0.157437 13 1 0 -0.832919 -1.878464 -1.088259 14 1 0 -0.832867 1.877727 -1.089570 15 1 0 -0.682415 2.134802 0.634640 16 1 0 -0.682474 -2.134340 0.636130 17 16 0 -1.741584 0.000079 0.157496 18 8 0 -2.774995 -0.000260 -0.854722 19 8 0 -2.128408 0.000570 1.550658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419975 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429338 1.395566 0.000000 6 C 1.392687 2.437724 2.819010 2.429338 1.402700 7 C 1.491054 2.458254 3.755777 4.280595 3.816985 8 C 2.458254 1.491054 2.553947 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398490 2.158764 1.089447 2.157439 11 H 3.398490 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907391 3.414598 2.165077 13 H 2.161911 3.163472 4.399710 4.834538 4.258021 14 H 3.163472 2.161910 2.961201 4.258021 4.834538 15 H 3.277720 2.163648 2.833772 4.164696 4.827273 16 H 2.163648 3.277720 4.479399 4.827273 4.164696 17 S 2.596615 2.596615 3.954166 4.948256 4.948256 18 O 3.646636 3.646636 4.969355 6.005924 6.005924 19 O 3.413403 3.413403 4.632059 5.585808 5.585808 6 7 8 9 10 6 C 0.000000 7 C 2.553947 0.000000 8 C 3.755777 2.690028 0.000000 9 H 3.907391 4.616875 2.806563 0.000000 10 H 3.415381 5.369668 4.706299 2.486761 0.000000 11 H 2.158764 4.706299 5.369668 4.312455 2.484762 12 H 1.088392 2.806563 4.616875 4.995764 4.312455 13 H 2.961201 1.109615 3.366824 5.266086 5.907835 14 H 4.399710 3.366824 1.109615 2.994431 5.056607 15 H 4.479399 3.565748 1.109253 2.768607 4.916588 16 H 2.833772 1.109253 3.565748 5.384497 5.897511 17 S 3.954166 1.780401 1.780401 4.464272 5.970756 18 O 4.969355 2.643768 2.643768 5.385384 7.015230 19 O 4.632059 2.638894 2.638894 5.074671 6.561840 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056607 2.994431 0.000000 14 H 5.907835 5.266086 3.756191 0.000000 15 H 5.897511 5.384497 4.370050 1.749750 0.000000 16 H 4.916588 2.768607 1.749750 4.370050 4.269143 17 S 5.970756 4.464272 2.430330 2.430330 2.430339 18 O 7.015230 5.385383 2.711798 2.711798 3.339997 19 O 6.561841 5.074671 3.488975 3.488975 2.735860 16 17 18 19 16 H 0.000000 17 S 2.430339 0.000000 18 O 3.339997 1.446557 0.000000 19 O 2.735860 1.445868 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226022 0.6803071 0.6043357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2101630303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878065450 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000047954 -0.000009913 0.000232334 2 6 0.000047953 0.000010073 0.000232335 3 6 0.000042969 -0.000021112 -0.000060698 4 6 0.000030753 0.000008949 -0.000375031 5 6 0.000030752 -0.000009211 -0.000375009 6 6 0.000042969 0.000021068 -0.000060705 7 6 0.000043299 -0.000028178 0.000466550 8 6 0.000043299 0.000028503 0.000466532 9 1 0.000003381 -0.000001875 -0.000005380 10 1 -0.000007587 -0.000003368 -0.000052864 11 1 -0.000007587 0.000003332 -0.000052860 12 1 0.000003381 0.000001872 -0.000005376 13 1 0.000009579 -0.000017184 0.000076166 14 1 0.000009578 0.000017239 0.000076155 15 1 0.000009004 -0.000038759 0.000045023 16 1 0.000009004 0.000038789 0.000044995 17 16 -0.000130888 0.000000027 0.000067990 18 8 0.000547253 -0.000000166 -0.000472667 19 8 -0.000775068 -0.000000084 -0.000247491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775068 RMS 0.000191062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022908490 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31734 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735901 -0.710006 -0.159983 2 6 0 0.735920 0.709874 -0.160478 3 6 0 1.940279 1.409358 -0.161275 4 6 0 3.148981 0.697699 -0.155086 5 6 0 3.148961 -0.697893 -0.154599 6 6 0 1.940240 -1.409523 -0.160291 7 6 0 -0.612459 -1.345588 -0.127924 8 6 0 -0.612422 1.345515 -0.128863 9 1 0 1.945972 2.497739 -0.160886 10 1 0 4.092521 1.242287 -0.148238 11 1 0 4.092487 -1.242503 -0.147371 12 1 0 1.945904 -2.497904 -0.159143 13 1 0 -0.831221 -1.887849 -1.071039 14 1 0 -0.831169 1.887124 -1.072356 15 1 0 -0.679837 2.128447 0.654133 16 1 0 -0.679896 -2.127971 0.655618 17 16 0 -1.742432 0.000079 0.158065 18 8 0 -2.765086 -0.000264 -0.865056 19 8 0 -2.144055 0.000569 1.547083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793673 2.413097 1.402660 0.000000 5 C 2.413097 2.793673 2.429293 1.395592 0.000000 6 C 1.392752 2.437669 2.818881 2.429293 1.402660 7 C 1.490995 2.458477 3.755969 4.280676 3.816871 8 C 2.458477 1.490995 2.553705 3.816871 4.280676 9 H 3.428396 2.158862 1.088396 2.165042 3.414570 10 H 3.883102 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883102 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161761 3.167526 4.402324 4.833842 4.254140 14 H 3.167526 2.161761 2.956223 4.254140 4.833843 15 H 3.274739 2.163403 2.836722 4.166740 4.827209 16 H 2.163403 3.274739 4.477201 4.827209 4.166740 17 S 2.597597 2.597597 3.956059 4.950823 4.950823 18 O 3.641122 3.641122 4.962136 5.997282 5.997282 19 O 3.422446 3.422446 4.645961 5.603534 5.603534 6 7 8 9 10 6 C 0.000000 7 C 2.553705 0.000000 8 C 3.755969 2.691103 0.000000 9 H 3.907266 4.617122 2.806069 0.000000 10 H 3.415341 5.369762 4.706115 2.486763 0.000000 11 H 2.158756 4.706115 5.369762 4.312438 2.484790 12 H 1.088397 2.806069 4.617122 4.995644 4.312438 13 H 2.956223 1.109671 3.374939 5.270158 5.906992 14 H 4.402324 3.374939 1.109671 2.985991 5.050993 15 H 4.477201 3.561611 1.109329 2.774078 4.919805 16 H 2.836722 1.109329 3.561611 5.381362 5.897524 17 S 3.956059 1.780294 1.780294 4.465911 5.973573 18 O 4.962136 2.643305 2.643305 5.378656 7.006035 19 O 4.645961 2.638859 2.638859 5.087370 6.581098 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050993 2.985991 0.000000 14 H 5.906992 5.270158 3.774973 0.000000 15 H 5.897524 5.381362 4.373759 1.749830 0.000000 16 H 4.919805 2.774078 1.749830 4.373759 4.256418 17 S 5.973573 4.465911 2.430077 2.430077 2.430049 18 O 7.006035 5.378656 2.710210 2.710210 3.344788 19 O 6.581098 5.087370 3.484856 3.484856 2.732976 16 17 18 19 16 H 0.000000 17 S 2.430049 0.000000 18 O 3.344788 1.446582 0.000000 19 O 2.732976 1.445915 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232167 0.6797527 0.6037976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1780713477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974430327 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000044568 -0.000010155 0.000215633 2 6 0.000044569 0.000010307 0.000215611 3 6 0.000037462 -0.000020758 -0.000056752 4 6 0.000022893 0.000008914 -0.000348496 5 6 0.000022892 -0.000009158 -0.000348507 6 6 0.000037464 0.000020717 -0.000056773 7 6 0.000039255 -0.000025683 0.000435601 8 6 0.000039256 0.000025987 0.000435583 9 1 0.000002934 -0.000001847 -0.000005019 10 1 -0.000008351 -0.000003351 -0.000049034 11 1 -0.000008349 0.000003316 -0.000049044 12 1 0.000002935 0.000001843 -0.000005025 13 1 0.000009154 -0.000014651 0.000072982 14 1 0.000009156 0.000014696 0.000072970 15 1 0.000008396 -0.000037875 0.000040380 16 1 0.000008399 0.000037905 0.000040359 17 16 -0.000119206 0.000000021 0.000063366 18 8 0.000521564 -0.000000162 -0.000430471 19 8 -0.000714990 -0.000000067 -0.000243366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714990 RMS 0.000177895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024756541 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56164 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736795 -0.709959 -0.153867 2 6 0 0.736814 0.709832 -0.154363 3 6 0 1.941225 1.409297 -0.162892 4 6 0 3.149938 0.697708 -0.164954 5 6 0 3.149919 -0.697909 -0.164467 6 6 0 1.941186 -1.409463 -0.161909 7 6 0 -0.611082 -1.346090 -0.115567 8 6 0 -0.611045 1.346026 -0.116507 9 1 0 1.946879 2.497682 -0.162597 10 1 0 4.093503 1.242295 -0.164721 11 1 0 4.093469 -1.242522 -0.163855 12 1 0 1.946810 -2.497849 -0.160854 13 1 0 -0.829553 -1.897195 -1.053670 14 1 0 -0.829501 1.896482 -1.054994 15 1 0 -0.677268 2.121953 0.673635 16 1 0 -0.677326 -2.121463 0.675116 17 16 0 -1.743221 0.000079 0.158631 18 8 0 -2.754991 -0.000268 -0.875285 19 8 0 -2.159608 0.000568 1.543344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392813 0.000000 4 C 2.793727 2.413178 1.402623 0.000000 5 C 2.413178 2.793727 2.429251 1.395617 0.000000 6 C 1.392813 2.437617 2.818760 2.429251 1.402623 7 C 1.490939 2.458687 3.756150 4.280750 3.816760 8 C 2.458687 1.490939 2.553475 3.816760 4.280750 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907150 3.414545 2.165009 13 H 2.161625 3.171569 4.404950 4.833187 4.250314 14 H 3.171569 2.161624 2.951291 4.250314 4.833186 15 H 3.271706 2.163168 2.839747 4.168838 4.827152 16 H 2.163168 3.271706 4.474967 4.827152 4.168838 17 S 2.598517 2.598517 3.957829 4.953221 4.953221 18 O 3.635474 3.635475 4.954677 5.988316 5.988316 19 O 3.431403 3.431403 4.659677 5.620993 5.620994 6 7 8 9 10 6 C 0.000000 7 C 2.553475 0.000000 8 C 3.756150 2.692116 0.000000 9 H 3.907150 4.617354 2.805603 0.000000 10 H 3.415303 5.369849 4.705939 2.486765 0.000000 11 H 2.158749 4.705939 5.369849 4.312421 2.484816 12 H 1.088400 2.805603 4.617354 4.995531 4.312421 13 H 2.951291 1.109723 3.382973 5.274233 5.906193 14 H 4.404950 3.382973 1.109723 2.977600 5.045446 15 H 4.474967 3.557322 1.109401 2.779676 4.923099 16 H 2.839747 1.109401 3.557322 5.378170 5.897542 17 S 3.957829 1.780195 1.780195 4.467442 5.976203 18 O 4.954676 2.642869 2.642869 5.371709 6.996481 19 O 4.659677 2.638827 2.638827 5.099906 6.600058 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045446 2.977599 0.000000 14 H 5.906193 5.274233 3.793677 0.000000 15 H 5.897543 5.378171 4.377251 1.749906 0.000000 16 H 4.923099 2.779677 1.749906 4.377250 4.243416 17 S 5.976203 4.467442 2.429838 2.429838 2.429780 18 O 6.996480 5.371709 2.708776 2.708776 3.349612 19 O 6.600059 5.099907 3.480666 3.480666 2.730201 16 17 18 19 16 H 0.000000 17 S 2.429780 0.000000 18 O 3.349613 1.446603 0.000000 19 O 2.730201 1.445963 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237853 0.6792350 0.6032952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1480842595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101063950911 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 0.000041343 -0.000010410 0.000199274 2 6 0.000041341 0.000010544 0.000199294 3 6 0.000032352 -0.000020425 -0.000052816 4 6 0.000015781 0.000008860 -0.000322478 5 6 0.000015780 -0.000009085 -0.000322456 6 6 0.000032351 0.000020387 -0.000052821 7 6 0.000035303 -0.000023321 0.000404908 8 6 0.000035301 0.000023602 0.000404888 9 1 0.000002521 -0.000001820 -0.000004672 10 1 -0.000009035 -0.000003332 -0.000045296 11 1 -0.000009036 0.000003302 -0.000045290 12 1 0.000002521 0.000001817 -0.000004665 13 1 0.000008753 -0.000012145 0.000069764 14 1 0.000008751 0.000012203 0.000069758 15 1 0.000007801 -0.000036936 0.000035799 16 1 0.000007799 0.000036957 0.000035764 17 16 -0.000108454 0.000000026 0.000058839 18 8 0.000495095 -0.000000141 -0.000389452 19 8 -0.000656270 -0.000000082 -0.000238342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656270 RMS 0.000164964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026861806 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80594 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737667 -0.709916 -0.147766 2 6 0 0.737687 0.709792 -0.148262 3 6 0 1.942095 1.409239 -0.164516 4 6 0 3.150764 0.697716 -0.174808 5 6 0 3.150745 -0.697925 -0.174321 6 6 0 1.942056 -1.409407 -0.163533 7 6 0 -0.609716 -1.346560 -0.103178 8 6 0 -0.609679 1.346505 -0.104117 9 1 0 1.947711 2.497629 -0.164313 10 1 0 4.094308 1.242301 -0.181172 11 1 0 4.094274 -1.242539 -0.180305 12 1 0 1.947642 -2.497797 -0.162569 13 1 0 -0.827914 -1.906497 -1.036157 14 1 0 -0.827862 1.905796 -1.037487 15 1 0 -0.674708 2.115320 0.693140 16 1 0 -0.674767 -2.114817 0.694615 17 16 0 -1.743951 0.000079 0.159194 18 8 0 -2.744713 -0.000271 -0.885406 19 8 0 -2.175064 0.000567 1.539443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419708 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413253 1.402588 0.000000 5 C 2.413253 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818647 2.429212 1.402588 7 C 1.490888 2.458884 3.756319 4.280818 3.816655 8 C 2.458884 1.490888 2.553259 3.816655 4.280818 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883207 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907040 3.414521 2.164979 13 H 2.161502 3.175600 4.407586 4.832570 4.246544 14 H 3.175600 2.161502 2.946406 4.246544 4.832570 15 H 3.268621 2.162943 2.842848 4.170992 4.827103 16 H 2.162943 3.268621 4.472700 4.827103 4.170992 17 S 2.599375 2.599375 3.959477 4.955451 4.955451 18 O 3.629694 3.629694 4.946976 5.979029 5.979029 19 O 3.440271 3.440271 4.673203 5.638183 5.638183 6 7 8 9 10 6 C 0.000000 7 C 2.553259 0.000000 8 C 3.756319 2.693066 0.000000 9 H 3.907040 4.617571 2.805165 0.000000 10 H 3.415268 5.369928 4.705771 2.486767 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484840 12 H 1.088404 2.805165 4.617571 4.995426 4.312406 13 H 2.946406 1.109770 3.390921 5.278308 5.905438 14 H 4.407586 3.390921 1.109770 2.969259 5.039966 15 H 4.472700 3.552880 1.109470 2.785402 4.926469 16 H 2.842848 1.109470 3.552881 5.374924 5.897569 17 S 3.959477 1.780104 1.780104 4.468868 5.978648 18 O 4.946976 2.642459 2.642459 5.364543 6.986568 19 O 4.673203 2.638801 2.638801 5.112276 6.618719 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039966 2.969260 0.000000 14 H 5.905438 5.278308 3.812294 0.000000 15 H 5.897568 5.374923 4.380519 1.749978 0.000000 16 H 4.926469 2.785402 1.749978 4.380519 4.230137 17 S 5.978648 4.468868 2.429613 2.429613 2.429531 18 O 6.986568 5.364543 2.707497 2.707497 3.354467 19 O 6.618718 5.112276 3.476409 3.476409 2.727540 16 17 18 19 16 H 0.000000 17 S 2.429531 0.000000 18 O 3.354467 1.446621 0.000000 19 O 2.727540 1.446010 2.490861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243092 0.6787539 0.6028282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1202016844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101146733011 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000038255 -0.000010637 0.000183307 2 6 0.000038257 0.000010768 0.000183286 3 6 0.000027649 -0.000020115 -0.000048882 4 6 0.000009381 0.000008809 -0.000296881 5 6 0.000009381 -0.000009017 -0.000296896 6 6 0.000027653 0.000020081 -0.000048895 7 6 0.000031465 -0.000021116 0.000374464 8 6 0.000031467 0.000021379 0.000374449 9 1 0.000002142 -0.000001796 -0.000004309 10 1 -0.000009642 -0.000003317 -0.000041614 11 1 -0.000009641 0.000003287 -0.000041623 12 1 0.000002143 0.000001792 -0.000004316 13 1 0.000008367 -0.000009692 0.000066513 14 1 0.000008369 0.000009729 0.000066507 15 1 0.000007202 -0.000035932 0.000031256 16 1 0.000007204 0.000035955 0.000031239 17 16 -0.000098594 0.000000014 0.000054359 18 8 0.000467829 -0.000000126 -0.000349611 19 8 -0.000598889 -0.000000067 -0.000232353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598889 RMS 0.000152256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029271113 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05024 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738518 -0.709875 -0.141679 2 6 0 0.738538 0.709755 -0.142174 3 6 0 1.942889 1.409186 -0.166144 4 6 0 3.151457 0.697724 -0.184647 5 6 0 3.151438 -0.697939 -0.184160 6 6 0 1.942850 -1.409355 -0.165161 7 6 0 -0.608361 -1.346998 -0.090758 8 6 0 -0.608324 1.346951 -0.091698 9 1 0 1.948468 2.497580 -0.166031 10 1 0 4.094934 1.242306 -0.197591 11 1 0 4.094900 -1.242556 -0.196724 12 1 0 1.948399 -2.497748 -0.164289 13 1 0 -0.826303 -1.915750 -1.018501 14 1 0 -0.826251 1.915061 -1.019838 15 1 0 -0.672161 2.108551 0.712639 16 1 0 -0.672218 -2.108034 0.714111 17 16 0 -1.744623 0.000080 0.159752 18 8 0 -2.734253 -0.000275 -0.895417 19 8 0 -2.190420 0.000566 1.535378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818542 2.429176 1.402554 7 C 1.490839 2.459068 3.756476 4.280880 3.816555 8 C 2.459068 1.490839 2.553057 3.816555 4.280880 9 H 3.428168 2.158892 1.088408 2.164950 3.414499 10 H 3.883255 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883255 3.415234 2.157526 1.089443 12 H 2.158892 3.428168 3.906939 3.414499 2.164950 13 H 2.161393 3.179615 4.410231 4.831991 4.242831 14 H 3.179615 2.161393 2.941570 4.242831 4.831991 15 H 3.265485 2.162730 2.846024 4.173201 4.827063 16 H 2.162730 3.265485 4.470400 4.827063 4.173201 17 S 2.600170 2.600170 3.961002 4.957512 4.957512 18 O 3.623782 3.623782 4.939036 5.969421 5.969421 19 O 3.449047 3.449047 4.686538 5.655101 5.655102 6 7 8 9 10 6 C 0.000000 7 C 2.553057 0.000000 8 C 3.756476 2.693949 0.000000 9 H 3.906939 4.617772 2.804756 0.000000 10 H 3.415234 5.370000 4.705614 2.486770 0.000000 11 H 2.158735 4.705614 5.370000 4.312392 2.484863 12 H 1.088408 2.804756 4.617772 4.995328 4.312392 13 H 2.941570 1.109813 3.398779 5.282380 5.904726 14 H 4.410231 3.398779 1.109813 2.960976 5.034556 15 H 4.470400 3.548286 1.109535 2.791254 4.929918 16 H 2.846024 1.109535 3.548286 5.371622 5.897603 17 S 3.961002 1.780019 1.780019 4.470186 5.980907 18 O 4.939036 2.642074 2.642074 5.357160 6.976301 19 O 4.686538 2.638780 2.638780 5.124477 6.637076 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034556 2.960976 0.000000 14 H 5.904726 5.282380 3.830811 0.000000 15 H 5.897603 5.371622 4.383560 1.750046 0.000000 16 H 4.929918 2.791254 1.750046 4.383560 4.216585 17 S 5.980907 4.470186 2.429402 2.429402 2.429302 18 O 6.976300 5.357159 2.706375 2.706375 3.359348 19 O 6.637076 5.124478 3.472086 3.472086 2.724998 16 17 18 19 16 H 0.000000 17 S 2.429302 0.000000 18 O 3.359348 1.446634 0.000000 19 O 2.724998 1.446057 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247894 0.6783094 0.6023966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0944217528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101222875681 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 0.000035343 -0.000010910 0.000167624 2 6 0.000035343 0.000011023 0.000167630 3 6 0.000023297 -0.000019828 -0.000044947 4 6 0.000003703 0.000008709 -0.000271755 5 6 0.000003704 -0.000008899 -0.000271725 6 6 0.000023296 0.000019796 -0.000044960 7 6 0.000027716 -0.000019054 0.000344254 8 6 0.000027716 0.000019290 0.000344242 9 1 0.000001799 -0.000001773 -0.000003961 10 1 -0.000010172 -0.000003300 -0.000038017 11 1 -0.000010174 0.000003275 -0.000038011 12 1 0.000001798 0.000001770 -0.000003956 13 1 0.000008001 -0.000007264 0.000063228 14 1 0.000007999 0.000007316 0.000063223 15 1 0.000006616 -0.000034872 0.000026782 16 1 0.000006616 0.000034889 0.000026751 17 16 -0.000089570 0.000000028 0.000049950 18 8 0.000439770 -0.000000116 -0.000310911 19 8 -0.000542800 -0.000000080 -0.000225442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542800 RMS 0.000139761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032061075 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29454 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739347 -0.709837 -0.135603 2 6 0 0.739366 0.709722 -0.136099 3 6 0 1.943606 1.409137 -0.167777 4 6 0 3.152019 0.697731 -0.194472 5 6 0 3.152000 -0.697953 -0.193985 6 6 0 1.943568 -1.409307 -0.166793 7 6 0 -0.607018 -1.347402 -0.078310 8 6 0 -0.606981 1.347364 -0.079251 9 1 0 1.949151 2.497534 -0.167753 10 1 0 4.095383 1.242311 -0.213980 11 1 0 4.095349 -1.242572 -0.213113 12 1 0 1.949082 -2.497704 -0.166009 13 1 0 -0.824719 -1.924948 -1.000708 14 1 0 -0.824667 1.924272 -1.002051 15 1 0 -0.669626 2.101646 0.732129 16 1 0 -0.669684 -2.101116 0.733595 17 16 0 -1.745236 0.000080 0.160308 18 8 0 -2.723613 -0.000278 -0.905317 19 8 0 -2.205675 0.000564 1.531151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413388 1.402524 0.000000 5 C 2.413388 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818445 2.429142 1.402524 7 C 1.490795 2.459237 3.756620 4.280937 3.816461 8 C 2.459237 1.490795 2.552870 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906846 3.414479 2.164924 13 H 2.161297 3.183614 4.412882 4.831450 4.239176 14 H 3.183614 2.161298 2.936786 4.239176 4.831450 15 H 3.262299 2.162529 2.849277 4.175468 4.827034 16 H 2.162529 3.262300 4.468068 4.827035 4.175468 17 S 2.600903 2.600903 3.962404 4.959405 4.959405 18 O 3.617737 3.617737 4.930857 5.959494 5.959494 19 O 3.457729 3.457730 4.699677 5.671746 5.671746 6 7 8 9 10 6 C 0.000000 7 C 2.552870 0.000000 8 C 3.756621 2.694767 0.000000 9 H 3.906846 4.617958 2.804377 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804377 4.617958 4.995238 4.312380 13 H 2.936786 1.109852 3.406541 5.286447 5.904056 14 H 4.412883 3.406541 1.109852 2.952752 5.029217 15 H 4.468068 3.543539 1.109596 2.797232 4.933446 16 H 2.849277 1.109596 3.543539 5.368268 5.897649 17 S 3.962404 1.779941 1.779941 4.471398 5.982981 18 O 4.930858 2.641715 2.641715 5.349560 6.965679 19 O 4.699677 2.638766 2.638766 5.136508 6.655130 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029217 2.952753 0.000000 14 H 5.904057 5.286447 3.849221 0.000000 15 H 5.897649 5.368268 4.386370 1.750109 0.000000 16 H 4.933446 2.797232 1.750109 4.386370 4.202762 17 S 5.982981 4.471398 2.429206 2.429206 2.429094 18 O 6.965679 5.349560 2.705411 2.705411 3.364250 19 O 6.655129 5.136507 3.467701 3.467701 2.722577 16 17 18 19 16 H 0.000000 17 S 2.429094 0.000000 18 O 3.364250 1.446644 0.000000 19 O 2.722577 1.446104 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252269 0.6779013 0.6020005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707416291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292471078 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 0.000032560 -0.000011140 0.000152274 2 6 0.000032561 0.000011248 0.000152263 3 6 0.000019358 -0.000019564 -0.000041038 4 6 -0.000001308 0.000008633 -0.000246992 5 6 -0.000001308 -0.000008805 -0.000247005 6 6 0.000019361 0.000019535 -0.000041049 7 6 0.000024061 -0.000017137 0.000314263 8 6 0.000024062 0.000017359 0.000314251 9 1 0.000001484 -0.000001752 -0.000003601 10 1 -0.000010634 -0.000003286 -0.000034461 11 1 -0.000010632 0.000003262 -0.000034470 12 1 0.000001485 0.000001749 -0.000003608 13 1 0.000007647 -0.000004893 0.000059908 14 1 0.000007650 0.000004926 0.000059905 15 1 0.000006032 -0.000033751 0.000022348 16 1 0.000006035 0.000033768 0.000022332 17 16 -0.000081421 0.000000008 0.000045681 18 8 0.000410942 -0.000000099 -0.000273308 19 8 -0.000487935 -0.000000060 -0.000217693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487935 RMS 0.000127470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035336121 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53884 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740153 -0.709802 -0.129539 2 6 0 0.740173 0.709691 -0.130034 3 6 0 1.944247 1.409093 -0.169411 4 6 0 3.152448 0.697737 -0.204283 5 6 0 3.152429 -0.697966 -0.203796 6 6 0 1.944208 -1.409264 -0.168428 7 6 0 -0.605686 -1.347773 -0.065837 8 6 0 -0.605649 1.347743 -0.066778 9 1 0 1.949759 2.497492 -0.169475 10 1 0 4.095655 1.242314 -0.230339 11 1 0 4.095621 -1.242587 -0.229473 12 1 0 1.949691 -2.497663 -0.167733 13 1 0 -0.823162 -1.934088 -0.982781 14 1 0 -0.823109 1.933424 -0.984131 15 1 0 -0.667106 2.094608 0.751602 16 1 0 -0.667163 -2.094064 0.753064 17 16 0 -1.745791 0.000080 0.160859 18 8 0 -2.712794 -0.000282 -0.915105 19 8 0 -2.220825 0.000563 1.526762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459393 3.756753 4.280987 3.816374 8 C 2.459393 1.490754 2.552698 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157561 11 H 3.398972 3.883338 3.415176 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 H 2.161216 3.187595 4.415538 4.830946 4.235580 14 H 3.187594 2.161216 2.932055 4.235580 4.830946 15 H 3.259064 2.162339 2.852606 4.177794 4.827018 16 H 2.162339 3.259064 4.465706 4.827018 4.177794 17 S 2.601573 2.601573 3.963682 4.961129 4.961129 18 O 3.611562 3.611562 4.922442 5.949250 5.949250 19 O 3.466315 3.466315 4.712619 5.688113 5.688113 6 7 8 9 10 6 C 0.000000 7 C 2.552698 0.000000 8 C 3.756753 2.695516 0.000000 9 H 3.906760 4.618128 2.804030 0.000000 10 H 3.415176 5.370123 4.705330 2.486774 0.000000 11 H 2.158723 4.705330 5.370123 4.312368 2.484902 12 H 1.088414 2.804030 4.618128 4.995156 4.312368 13 H 2.932055 1.109886 3.414204 5.290507 5.903428 14 H 4.415538 3.414204 1.109886 2.944594 5.023950 15 H 4.465706 3.538638 1.109653 2.803334 4.937055 16 H 2.852606 1.109653 3.538638 5.364863 5.897707 17 S 3.963682 1.779870 1.779870 4.472502 5.984871 18 O 4.922441 2.641381 2.641381 5.341746 6.954706 19 O 4.712619 2.638760 2.638760 5.148363 6.672876 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023950 2.944594 0.000000 14 H 5.903428 5.290506 3.867512 0.000000 15 H 5.897707 5.364863 4.388944 1.750167 0.000000 16 H 4.937055 2.803334 1.750167 4.388944 4.188672 17 S 5.984871 4.472502 2.429025 2.429025 2.428906 18 O 6.954706 5.341745 2.704607 2.704606 3.369171 19 O 6.672876 5.148364 3.463256 3.463256 2.720283 16 17 18 19 16 H 0.000000 17 S 2.428906 0.000000 18 O 3.369172 1.446649 0.000000 19 O 2.720283 1.446150 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256227 0.6775296 0.6016396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0491634285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355604395 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000029913 -0.000011355 0.000137181 2 6 0.000029914 0.000011449 0.000137174 3 6 0.000015813 -0.000019322 -0.000037126 4 6 -0.000005663 0.000008562 -0.000222638 5 6 -0.000005663 -0.000008718 -0.000222615 6 6 0.000015812 0.000019295 -0.000037139 7 6 0.000020504 -0.000015389 0.000284470 8 6 0.000020504 0.000015583 0.000284459 9 1 0.000001205 -0.000001733 -0.000003261 10 1 -0.000011021 -0.000003271 -0.000030981 11 1 -0.000011023 0.000003251 -0.000030978 12 1 0.000001204 0.000001731 -0.000003257 13 1 0.000007310 -0.000002552 0.000056551 14 1 0.000007308 0.000002600 0.000056549 15 1 0.000005461 -0.000032574 0.000017984 16 1 0.000005461 0.000032585 0.000017954 17 16 -0.000074007 0.000000026 0.000041495 18 8 0.000381268 -0.000000091 -0.000236855 19 8 -0.000434299 -0.000000077 -0.000208969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434299 RMS 0.000115371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039217190 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78314 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740938 -0.709770 -0.123484 2 6 0 0.740957 0.709663 -0.123979 3 6 0 1.944811 1.409052 -0.171048 4 6 0 3.152747 0.697742 -0.214080 5 6 0 3.152727 -0.697978 -0.213593 6 6 0 1.944772 -1.409224 -0.170064 7 6 0 -0.604367 -1.348108 -0.053340 8 6 0 -0.604330 1.348087 -0.054281 9 1 0 1.950293 2.497454 -0.171199 10 1 0 4.095751 1.242317 -0.246671 11 1 0 4.095717 -1.242601 -0.245804 12 1 0 1.950224 -2.497627 -0.169456 13 1 0 -0.821629 -1.943163 -0.964724 14 1 0 -0.821576 1.942513 -0.966079 15 1 0 -0.664602 2.087437 0.771053 16 1 0 -0.664660 -2.086881 0.772509 17 16 0 -1.746287 0.000080 0.161406 18 8 0 -2.701799 -0.000286 -0.924778 19 8 0 -2.235867 0.000562 1.522211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490718 2.459534 3.756873 4.281032 3.816295 8 C 2.459534 1.490718 2.552542 3.816295 4.281032 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161148 3.191554 4.418196 4.830477 4.232044 14 H 3.191554 2.161148 2.927380 4.232044 4.830478 15 H 3.255780 2.162161 2.856011 4.180178 4.827015 16 H 2.162161 3.255780 4.463315 4.827015 4.180179 17 S 2.602179 2.602179 3.964837 4.962686 4.962686 18 O 3.605256 3.605256 4.913789 5.938690 5.938690 19 O 3.474802 3.474802 4.725362 5.704203 5.704202 6 7 8 9 10 6 C 0.000000 7 C 2.552542 0.000000 8 C 3.756873 2.696195 0.000000 9 H 3.906682 4.618281 2.803714 0.000000 10 H 3.415150 5.370175 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370175 4.312357 2.484919 12 H 1.088416 2.803714 4.618281 4.995081 4.312357 13 H 2.927380 1.109916 3.421762 5.294555 5.902840 14 H 4.418197 3.421762 1.109916 2.936503 5.018758 15 H 4.463315 3.533585 1.109706 2.809560 4.940744 16 H 2.856011 1.109706 3.533585 5.361407 5.897779 17 S 3.964836 1.779806 1.779806 4.473500 5.986575 18 O 4.913789 2.641070 2.641070 5.333717 6.943383 19 O 4.725361 2.638762 2.638762 5.160043 6.690313 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018758 2.936503 0.000000 14 H 5.902840 5.294556 3.885676 0.000000 15 H 5.897779 5.361407 4.391278 1.750220 0.000000 16 H 4.940744 2.809560 1.750220 4.391278 4.174318 17 S 5.986575 4.473500 2.428859 2.428859 2.428738 18 O 6.943383 5.333717 2.703961 2.703961 3.374107 19 O 6.690313 5.160043 3.458754 3.458754 2.718117 16 17 18 19 16 H 0.000000 17 S 2.428738 0.000000 18 O 3.374107 1.446651 0.000000 19 O 2.718117 1.446195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259775 0.6771943 0.6013140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0296842119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412353605 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000027404 -0.000011561 0.000122328 2 6 0.000027404 0.000011647 0.000122319 3 6 0.000012639 -0.000019105 -0.000033225 4 6 -0.000009373 0.000008496 -0.000198598 5 6 -0.000009373 -0.000008633 -0.000198610 6 6 0.000012641 0.000019082 -0.000033240 7 6 0.000017038 -0.000013791 0.000254866 8 6 0.000017039 0.000013971 0.000254858 9 1 0.000000955 -0.000001716 -0.000002905 10 1 -0.000011342 -0.000003261 -0.000027543 11 1 -0.000011340 0.000003241 -0.000027549 12 1 0.000000956 0.000001713 -0.000002910 13 1 0.000006984 -0.000000271 0.000053156 14 1 0.000006985 0.000000300 0.000053156 15 1 0.000004893 -0.000031336 0.000013660 16 1 0.000004895 0.000031346 0.000013645 17 16 -0.000067363 0.000000002 0.000037377 18 8 0.000350794 -0.000000072 -0.000201462 19 8 -0.000381837 -0.000000053 -0.000199326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381837 RMS 0.000103458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043917364 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02744 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741699 -0.709741 -0.117438 2 6 0 0.741719 0.709638 -0.117933 3 6 0 1.945298 1.409015 -0.172685 4 6 0 3.152913 0.697747 -0.223863 5 6 0 3.152894 -0.697989 -0.223377 6 6 0 1.945259 -1.409189 -0.171702 7 6 0 -0.603059 -1.348408 -0.040822 8 6 0 -0.603022 1.348396 -0.041763 9 1 0 1.950751 2.497420 -0.172922 10 1 0 4.095670 1.242319 -0.262975 11 1 0 4.095636 -1.242615 -0.262109 12 1 0 1.950683 -2.497594 -0.171180 13 1 0 -0.820121 -1.952171 -0.946540 14 1 0 -0.820068 1.951532 -0.947903 15 1 0 -0.662117 2.080137 0.790473 16 1 0 -0.662174 -2.079567 0.791925 17 16 0 -1.746724 0.000080 0.161949 18 8 0 -2.690628 -0.000289 -0.934335 19 8 0 -2.250800 0.000561 1.517498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413549 1.402447 0.000000 5 C 2.413549 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402447 7 C 1.490685 2.459660 3.756980 4.281072 3.816223 8 C 2.459660 1.490685 2.552401 3.816223 4.281072 9 H 3.427939 2.158923 1.088419 2.164859 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164859 13 H 2.161094 3.195491 4.420856 4.830044 4.228568 14 H 3.195491 2.161094 2.922761 4.228568 4.830044 15 H 3.252449 2.161996 2.859492 4.182624 4.827027 16 H 2.161996 3.252449 4.460896 4.827027 4.182623 17 S 2.602720 2.602720 3.965867 4.964074 4.964074 18 O 3.598821 3.598821 4.904902 5.927816 5.927816 19 O 3.483188 3.483187 4.737901 5.720011 5.720011 6 7 8 9 10 6 C 0.000000 7 C 2.552401 0.000000 8 C 3.756980 2.696804 0.000000 9 H 3.906613 4.618419 2.803430 0.000000 10 H 3.415127 5.370222 4.705093 2.486778 0.000000 11 H 2.158713 4.705093 5.370222 4.312348 2.484934 12 H 1.088419 2.803430 4.618419 4.995014 4.312348 13 H 2.922761 1.109942 3.429212 5.298592 5.902291 14 H 4.420856 3.429212 1.109942 2.928486 5.013640 15 H 4.460896 3.528380 1.109754 2.815908 4.944516 16 H 2.859492 1.109754 3.528380 5.357903 5.897866 17 S 3.965867 1.779749 1.779749 4.474390 5.988096 18 O 4.904902 2.640783 2.640783 5.325477 6.931713 19 O 4.737901 2.638774 2.638774 5.171544 6.707439 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013640 2.928485 0.000000 14 H 5.902290 5.298592 3.903702 0.000000 15 H 5.897866 5.357903 4.393369 1.750268 0.000000 16 H 4.944516 2.815908 1.750268 4.393369 4.159705 17 S 5.988096 4.474390 2.428708 2.428708 2.428590 18 O 6.931713 5.325477 2.703477 2.703476 3.379052 19 O 6.707439 5.171544 3.454198 3.454198 2.716085 16 17 18 19 16 H 0.000000 17 S 2.428590 0.000000 18 O 3.379053 1.446649 0.000000 19 O 2.716085 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262921 0.6768952 0.6010235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0123023059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101462789412 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000025026 -0.000011745 0.000107701 2 6 0.000025025 0.000011817 0.000107693 3 6 0.000009852 -0.000018908 -0.000029349 4 6 -0.000012454 0.000008430 -0.000174905 5 6 -0.000012455 -0.000008553 -0.000174885 6 6 0.000009850 0.000018888 -0.000029358 7 6 0.000013658 -0.000012351 0.000225433 8 6 0.000013656 0.000012506 0.000225420 9 1 0.000000737 -0.000001700 -0.000002563 10 1 -0.000011594 -0.000003249 -0.000024161 11 1 -0.000011595 0.000003233 -0.000024160 12 1 0.000000736 0.000001698 -0.000002561 13 1 0.000006671 0.000001978 0.000049725 14 1 0.000006669 -0.000001936 0.000049726 15 1 0.000004338 -0.000030039 0.000009404 16 1 0.000004337 0.000030045 0.000009376 17 16 -0.000061494 0.000000025 0.000033344 18 8 0.000319529 -0.000000067 -0.000167094 19 8 -0.000330493 -0.000000072 -0.000188785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330493 RMS 0.000091730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049729351 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27174 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742438 -0.709715 -0.111399 2 6 0 0.742458 0.709617 -0.111894 3 6 0 1.945708 1.408983 -0.174323 4 6 0 3.152948 0.697750 -0.233634 5 6 0 3.152929 -0.698000 -0.233146 6 6 0 1.945669 -1.409158 -0.173339 7 6 0 -0.601764 -1.348673 -0.028284 8 6 0 -0.601727 1.348669 -0.029225 9 1 0 1.951135 2.497390 -0.174645 10 1 0 4.095414 1.242320 -0.279255 11 1 0 4.095380 -1.242627 -0.278387 12 1 0 1.951067 -2.497565 -0.172901 13 1 0 -0.818637 -1.961104 -0.928236 14 1 0 -0.818583 1.960478 -0.929604 15 1 0 -0.659651 2.072709 0.809860 16 1 0 -0.659709 -2.072126 0.811306 17 16 0 -1.747102 0.000081 0.162487 18 8 0 -2.679284 -0.000292 -0.943774 19 8 0 -2.265621 0.000559 1.512624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 C 1.490656 2.459772 3.757074 4.281107 3.816159 8 C 2.459772 1.490656 2.552277 3.816159 4.281107 9 H 3.427896 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427896 3.906552 3.414417 2.164841 13 H 2.161053 3.199403 4.423513 4.829644 4.225153 14 H 3.199403 2.161053 2.918202 4.225153 4.829645 15 H 3.249071 2.161842 2.863049 4.185129 4.827055 16 H 2.161842 3.249071 4.458450 4.827055 4.185130 17 S 2.603197 2.603197 3.966774 4.965295 4.965295 18 O 3.592258 3.592258 4.895781 5.916629 5.916629 19 O 3.491469 3.491469 4.750236 5.735537 5.735537 6 7 8 9 10 6 C 0.000000 7 C 2.552277 0.000000 8 C 3.757074 2.697342 0.000000 9 H 3.906552 4.618540 2.803179 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803179 4.618540 4.994955 4.312340 13 H 2.918202 1.109963 3.436548 5.302613 5.901779 14 H 4.423514 3.436548 1.109963 2.920544 5.008600 15 H 4.458450 3.523023 1.109799 2.822377 4.948370 16 H 2.863049 1.109799 3.523023 5.354352 5.897971 17 S 3.966774 1.779699 1.779699 4.475173 5.989432 18 O 4.895781 2.640519 2.640519 5.317026 6.919697 19 O 4.750236 2.638795 2.638796 5.182864 6.724252 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008600 2.920544 0.000000 14 H 5.901779 5.302613 3.921582 0.000000 15 H 5.897971 5.354351 4.395213 1.750311 0.000000 16 H 4.948370 2.822377 1.750311 4.395213 4.144836 17 S 5.989432 4.475173 2.428573 2.428573 2.428463 18 O 6.919697 5.317026 2.703152 2.703152 3.384005 19 O 6.724252 5.182863 3.449591 3.449591 2.714189 16 17 18 19 16 H 0.000000 17 S 2.428463 0.000000 18 O 3.384004 1.446644 0.000000 19 O 2.714189 1.446281 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265672 0.6766323 0.6007683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9970195616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506975202 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000022787 -0.000011925 0.000093274 2 6 0.000022789 0.000011991 0.000093268 3 6 0.000007416 -0.000018734 -0.000025481 4 6 -0.000014909 0.000008364 -0.000151470 5 6 -0.000014910 -0.000008468 -0.000151478 6 6 0.000007419 0.000018716 -0.000025501 7 6 0.000010370 -0.000011089 0.000196138 8 6 0.000010372 0.000011226 0.000196132 9 1 0.000000546 -0.000001687 -0.000002226 10 1 -0.000011784 -0.000003240 -0.000020811 11 1 -0.000011782 0.000003225 -0.000020815 12 1 0.000000548 0.000001685 -0.000002230 13 1 0.000006361 0.000004165 0.000046253 14 1 0.000006362 -0.000004140 0.000046255 15 1 0.000003791 -0.000028683 0.000005192 16 1 0.000003793 0.000028688 0.000005178 17 16 -0.000056309 -0.000000002 0.000029297 18 8 0.000287419 -0.000000047 -0.000133764 19 8 -0.000280279 -0.000000046 -0.000177209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287419 RMS 0.000080187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 21 Maximum DWI gradient std dev = 0.057102063 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51605 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743154 -0.709693 -0.105366 2 6 0 0.743174 0.709599 -0.105861 3 6 0 1.946041 1.408955 -0.175960 4 6 0 3.152852 0.697753 -0.243390 5 6 0 3.152833 -0.698009 -0.242903 6 6 0 1.946002 -1.409131 -0.174976 7 6 0 -0.600482 -1.348901 -0.015730 8 6 0 -0.600445 1.348906 -0.016672 9 1 0 1.951445 2.497364 -0.176365 10 1 0 4.094982 1.242320 -0.295509 11 1 0 4.094948 -1.242638 -0.294642 12 1 0 1.951376 -2.497540 -0.174623 13 1 0 -0.817175 -1.969960 -0.909813 14 1 0 -0.817121 1.969346 -0.911188 15 1 0 -0.657207 2.065156 0.829204 16 1 0 -0.657264 -2.064559 0.830646 17 16 0 -1.747423 0.000081 0.163021 18 8 0 -2.667769 -0.000296 -0.953095 19 8 0 -2.280327 0.000558 1.507589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281137 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161027 3.203289 4.426169 4.829278 4.221800 14 H 3.203289 2.161027 2.913703 4.221800 4.829278 15 H 3.245647 2.161701 2.866681 4.187697 4.827101 16 H 2.161701 3.245647 4.455979 4.827101 4.187697 17 S 2.603610 2.603610 3.967557 4.966348 4.966348 18 O 3.585567 3.585567 4.886427 5.905132 5.905132 19 O 3.499645 3.499645 4.762363 5.750777 5.750778 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757156 2.697807 0.000000 9 H 3.906499 4.618645 2.802962 0.000000 10 H 3.415089 5.370296 4.704906 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312332 2.484958 12 H 1.088422 2.802962 4.618645 4.994904 4.312332 13 H 2.913703 1.109979 3.443769 5.306617 5.901305 14 H 4.426168 3.443769 1.109979 2.912683 5.003637 15 H 4.455979 3.517516 1.109839 2.828964 4.952307 16 H 2.866681 1.109839 3.517516 5.350754 5.898094 17 S 3.967557 1.779656 1.779656 4.475849 5.990584 18 O 4.886427 2.640277 2.640277 5.308366 6.907338 19 O 4.762363 2.638829 2.638829 5.194000 6.740749 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003637 2.912683 0.000000 14 H 5.901304 5.306616 3.939306 0.000000 15 H 5.898094 5.350755 4.396809 1.750348 0.000000 16 H 4.952307 2.828965 1.750348 4.396809 4.129716 17 S 5.990584 4.475849 2.428455 2.428455 2.428355 18 O 6.907338 5.308366 2.702989 2.702988 3.388959 19 O 6.740749 5.194000 3.444936 3.444936 2.712433 16 17 18 19 16 H 0.000000 17 S 2.428355 0.000000 18 O 3.388959 1.446635 0.000000 19 O 2.712433 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268035 0.6764055 0.6005481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9838295906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544966785 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000020664 -0.000012064 0.000079011 2 6 0.000020663 0.000012115 0.000079002 3 6 0.000005378 -0.000018584 -0.000021648 4 6 -0.000016772 0.000008324 -0.000128318 5 6 -0.000016772 -0.000008413 -0.000128301 6 6 0.000005375 0.000018570 -0.000021650 7 6 0.000007154 -0.000009975 0.000166985 8 6 0.000007152 0.000010091 0.000166975 9 1 0.000000388 -0.000001675 -0.000001890 10 1 -0.000011905 -0.000003230 -0.000017507 11 1 -0.000011906 0.000003219 -0.000017508 12 1 0.000000386 0.000001673 -0.000001890 13 1 0.000006067 0.000006319 0.000042739 14 1 0.000006067 -0.000006280 0.000042744 15 1 0.000003254 -0.000027274 0.000001044 16 1 0.000003254 0.000027272 0.000001017 17 16 -0.000051904 0.000000023 0.000025412 18 8 0.000254515 -0.000000044 -0.000101380 19 8 -0.000231060 -0.000000065 -0.000164836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254515 RMS 0.000068852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066821447 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76035 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 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 0.697364 -0.732944 -0.667070 2 6 0 0.697368 0.732507 -0.667455 3 6 0 1.846424 1.414183 -0.078097 4 6 0 2.895984 0.725218 0.426269 5 6 0 2.895850 -0.725138 0.426899 6 6 0 1.846237 -1.414341 -0.077025 7 6 0 -0.429340 -1.422216 -1.023466 8 6 0 -0.429416 1.421596 -1.023738 9 1 0 1.828532 2.504064 -0.078906 10 1 0 3.763675 1.231560 0.848032 11 1 0 3.763355 -1.231274 0.849286 12 1 0 1.828117 -2.504218 -0.076876 13 1 0 -1.142275 -1.089632 -1.772363 14 1 0 -1.142314 1.088914 -1.772640 15 1 0 -0.543897 2.475620 -0.798607 16 1 0 -0.543968 -2.476186 -0.798170 17 16 0 -1.775451 0.000209 0.359241 18 8 0 -3.084350 -0.000518 -0.201860 19 8 0 -1.376639 0.001025 1.724028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465451 0.000000 3 C 2.505470 1.460258 0.000000 4 C 2.855794 2.455646 1.353009 0.000000 5 C 2.455640 2.855812 2.435777 1.450357 0.000000 6 C 1.460262 2.505487 2.828524 2.435772 1.353006 7 C 1.368056 2.457447 3.757390 4.215565 3.694099 8 C 2.457414 1.367999 2.464495 3.694014 4.215472 9 H 3.479037 2.182736 1.090028 2.135169 3.438423 10 H 3.944245 3.456587 2.137034 1.089565 2.181545 11 H 3.456584 3.944264 3.396043 2.181546 1.089565 12 H 2.182737 3.479046 3.918443 3.438423 2.135173 13 H 2.175585 2.815190 4.251111 4.943197 4.612598 14 H 2.815291 2.175520 3.451062 4.612518 4.943229 15 H 3.442806 2.143918 2.712825 4.049322 4.855778 16 H 2.144058 3.442922 4.622494 4.856080 4.049606 17 S 2.775904 2.775824 3.912616 4.727837 4.727765 18 O 3.879978 3.880141 5.131201 6.056867 6.056666 19 O 3.249238 3.248963 3.953834 4.523709 4.523717 6 7 8 9 10 6 C 0.000000 7 C 2.464562 0.000000 8 C 3.757313 2.843812 0.000000 9 H 3.918446 4.626646 2.676335 0.000000 10 H 3.396040 5.303433 4.595828 2.494646 0.000000 11 H 2.137032 4.595906 5.303326 4.307881 2.462835 12 H 1.090027 2.676355 4.626555 5.008282 4.307884 13 H 3.451204 1.086156 2.715672 4.960659 6.026835 14 H 4.251215 2.715762 1.086165 3.700987 5.563900 15 H 4.622253 3.905997 1.083862 2.479354 4.776429 16 H 2.713051 1.083859 3.905984 5.563181 5.917191 17 S 3.912532 2.397329 2.396828 4.410211 5.695354 18 O 5.130806 3.121752 3.121949 5.515837 7.036741 19 O 3.953983 3.236003 3.235038 4.448471 5.357649 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 5.564019 3.701210 0.000000 14 H 6.026886 4.960813 2.178546 0.000000 15 H 5.916844 5.562925 3.743967 1.797164 0.000000 16 H 4.776709 2.479484 1.797096 3.744002 4.951807 17 S 5.695180 4.409995 2.476369 2.476098 2.997499 18 O 7.036386 5.515113 2.724758 2.725017 3.597398 19 O 5.357544 4.448591 3.670043 3.669481 3.630532 16 17 18 19 16 H 0.000000 17 S 2.998113 0.000000 18 O 3.596951 1.424097 0.000000 19 O 3.631996 1.421863 2.573970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9900086 0.6992928 0.6532007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4214028326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= -0.014235 -0.000006 -0.026964 Rot= 0.999997 0.000004 0.002403 0.000005 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376946195632E-02 A.U. after 21 cycles NFock= 20 Conv=0.21D-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=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130433 -0.000155111 -0.000171870 2 6 0.000205514 0.000103697 -0.000128961 3 6 -0.000010157 0.000135691 0.000080366 4 6 0.000063161 -0.000029426 0.000116626 5 6 0.000061555 0.000030760 0.000121388 6 6 -0.000020182 -0.000135704 0.000076376 7 6 0.001500949 -0.001508665 -0.002331285 8 6 0.001440314 0.001555415 -0.002376907 9 1 0.000012967 0.000010657 0.000027509 10 1 0.000000379 -0.000009134 0.000014608 11 1 0.000002367 0.000008987 0.000011301 12 1 0.000014696 -0.000011070 0.000024096 13 1 0.000086859 -0.000108450 0.000229812 14 1 0.000081162 0.000111715 0.000230209 15 1 0.000256683 0.000150140 -0.000383404 16 1 0.000266843 -0.000141302 -0.000375208 17 16 -0.003896693 -0.000012422 0.004251397 18 8 -0.000433780 0.000005715 -0.000400424 19 8 0.000236929 -0.000001494 0.000984370 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251397 RMS 0.000987479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004694 at pt 18 Maximum DWI gradient std dev = 0.057316109 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696060 -0.735090 -0.668695 2 6 0 0.696080 0.734656 -0.669053 3 6 0 1.847422 1.414722 -0.077052 4 6 0 2.895807 0.725994 0.426734 5 6 0 2.895666 -0.725920 0.427345 6 6 0 1.847228 -1.414878 -0.076017 7 6 0 -0.417850 -1.430465 -1.036441 8 6 0 -0.417927 1.429890 -1.036846 9 1 0 1.829354 2.504697 -0.077400 10 1 0 3.763898 1.231205 0.849061 11 1 0 3.763606 -1.230940 0.850213 12 1 0 1.828979 -2.504850 -0.075492 13 1 0 -1.147628 -1.089051 -1.764189 14 1 0 -1.147714 1.088288 -1.764507 15 1 0 -0.527421 2.486431 -0.821915 16 1 0 -0.527410 -2.486927 -0.821180 17 16 0 -1.783939 0.000183 0.368518 18 8 0 -3.086371 -0.000489 -0.203558 19 8 0 -1.375710 0.001015 1.728530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469746 0.000000 3 C 2.509456 1.462376 0.000000 4 C 2.858954 2.457564 1.351761 0.000000 5 C 2.457571 2.858942 2.436305 1.451914 0.000000 6 C 1.462384 2.509448 2.829600 2.436310 1.351761 7 C 1.363664 2.462431 3.761247 4.215628 3.690318 8 C 2.462446 1.363684 2.460334 3.690308 4.215599 9 H 3.482845 2.183440 1.090125 2.134306 3.439285 10 H 3.947344 3.458719 2.136409 1.089578 2.182203 11 H 3.458726 3.947334 3.395748 2.182200 1.089578 12 H 2.183448 3.482839 3.919615 3.439288 2.134305 13 H 2.173610 2.815046 4.252720 4.944077 4.613341 14 H 2.815140 2.173627 3.453245 4.613335 4.944137 15 H 3.449432 2.142204 2.709845 4.046820 4.857713 16 H 2.142210 3.449444 4.627788 4.857835 4.046902 17 S 2.786904 2.786844 3.922530 4.736055 4.735968 18 O 3.881079 3.881244 5.134310 6.059001 6.058800 19 O 3.252810 3.252529 3.955664 4.523950 4.523955 6 7 8 9 10 6 C 0.000000 7 C 2.460333 0.000000 8 C 3.761227 2.860355 0.000000 9 H 3.919616 4.631975 2.669461 0.000000 10 H 3.395754 5.303454 4.591708 2.494509 0.000000 11 H 2.136408 4.591715 5.303416 4.307758 2.462145 12 H 1.090125 2.669451 4.631951 5.009547 4.307762 13 H 3.453295 1.085705 2.721498 4.962127 6.027914 14 H 4.252825 2.721562 1.085712 3.703441 5.565527 15 H 4.627692 3.924297 1.083727 2.471644 4.773172 16 H 2.709883 1.083721 3.924277 5.569907 5.918575 17 S 3.922421 2.426286 2.425922 4.418973 5.703055 18 O 5.133923 3.139989 3.140214 5.518715 7.039265 19 O 3.955815 3.257560 3.256738 4.449971 5.357462 11 12 13 14 15 11 H 0.000000 12 H 2.494505 0.000000 13 H 5.565559 3.703562 0.000000 14 H 6.027988 4.962269 2.177339 0.000000 15 H 5.918426 5.569798 3.749214 1.796676 0.000000 16 H 4.773246 2.471628 1.796662 3.749241 4.973358 17 S 5.702889 4.418768 2.477854 2.477610 3.029422 18 O 7.038936 5.518051 2.716479 2.716687 3.621513 19 O 5.357399 4.450156 3.665972 3.665441 3.660828 16 17 18 19 16 H 0.000000 17 S 3.029845 0.000000 18 O 3.621065 1.422533 0.000000 19 O 3.662034 1.419960 2.580567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9746018 0.6972594 0.6517210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1130621859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000256 0.000000 -0.000268 Rot= 1.000000 0.000001 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318296115051E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.08D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051154 -0.000355129 -0.000338128 2 6 -0.000052653 0.000360854 -0.000341380 3 6 0.000141212 0.000160398 0.000197433 4 6 0.000023490 0.000083575 0.000165758 5 6 0.000024514 -0.000084535 0.000162277 6 6 0.000142270 -0.000159416 0.000192676 7 6 0.002750647 -0.002281777 -0.003666710 8 6 0.002756591 0.002280954 -0.003680407 9 1 0.000020759 0.000013901 0.000036269 10 1 0.000002234 -0.000010800 0.000025188 11 1 0.000002413 0.000010609 0.000024649 12 1 0.000020798 -0.000013827 0.000035489 13 1 0.000010727 -0.000081778 0.000244654 14 1 0.000011736 0.000081675 0.000244933 15 1 0.000407784 0.000216431 -0.000588003 16 1 0.000407262 -0.000216983 -0.000585776 17 16 -0.006238373 -0.000006841 0.006824267 18 8 -0.000711190 0.000003844 -0.000607303 19 8 0.000330933 -0.000001156 0.001654114 ------------------------------------------------------------------- Cartesian Forces: Max 0.006824267 RMS 0.001588088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030313710 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695096 -0.736904 -0.670200 2 6 0 0.695118 0.736479 -0.670565 3 6 0 1.848343 1.415171 -0.076161 4 6 0 2.895703 0.726620 0.427275 5 6 0 2.895566 -0.726549 0.427876 6 6 0 1.848150 -1.415323 -0.075139 7 6 0 -0.406704 -1.438369 -1.049631 8 6 0 -0.406766 1.437795 -1.050077 9 1 0 1.830152 2.505224 -0.075927 10 1 0 3.764027 1.230887 0.850262 11 1 0 3.763742 -1.230627 0.851391 12 1 0 1.829779 -2.505372 -0.074047 13 1 0 -1.151686 -1.089340 -1.757512 14 1 0 -1.151769 1.088559 -1.757841 15 1 0 -0.509998 2.497061 -0.846498 16 1 0 -0.509998 -2.497556 -0.845690 17 16 0 -1.792510 0.000176 0.377930 18 8 0 -3.088389 -0.000481 -0.205192 19 8 0 -1.374880 0.001013 1.733224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473383 0.000000 3 C 2.512824 1.464194 0.000000 4 C 2.861647 2.459252 1.350746 0.000000 5 C 2.459257 2.861642 2.436738 1.453169 0.000000 6 C 1.464201 2.512820 2.830494 2.436741 1.350746 7 C 1.360141 2.467320 3.765045 4.215960 3.687099 8 C 2.467330 1.360155 2.456529 3.687091 4.215936 9 H 3.486102 2.184114 1.090205 2.133552 3.439953 10 H 3.949980 3.460571 2.135900 1.089582 2.182702 11 H 3.460577 3.949976 3.395490 2.182700 1.089583 12 H 2.184121 3.486099 3.920587 3.439955 2.133551 13 H 2.171880 2.815272 4.254373 4.944933 4.613869 14 H 2.815348 2.171893 3.454763 4.613866 4.944986 15 H 3.455700 2.140772 2.706598 4.044225 4.859378 16 H 2.140781 3.455714 4.632858 4.859480 4.044292 17 S 2.798222 2.798174 3.932457 4.744418 4.744331 18 O 3.882436 3.882603 5.137318 6.061192 6.060995 19 O 3.256649 3.256379 3.957636 4.524366 4.524376 6 7 8 9 10 6 C 0.000000 7 C 2.456528 0.000000 8 C 3.765027 2.876164 0.000000 9 H 3.920588 4.637192 2.663114 0.000000 10 H 3.395494 5.303726 4.587985 2.494320 0.000000 11 H 2.135899 4.587991 5.303696 4.307583 2.461514 12 H 1.090205 2.663102 4.637168 5.010596 4.307586 13 H 3.454803 1.085318 2.727963 4.963867 6.028945 14 H 4.254459 2.728012 1.085322 3.705081 5.566642 15 H 4.632775 3.942023 1.083580 2.463767 4.769641 16 H 2.706629 1.083577 3.942007 5.576437 5.919867 17 S 3.932342 2.455158 2.454840 4.427746 5.710766 18 O 5.136936 3.157853 3.158096 5.521531 7.041722 19 O 3.957791 3.279248 3.278467 4.451553 5.357292 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 5.566667 3.705177 0.000000 14 H 6.029010 4.963983 2.177900 0.000000 15 H 5.919742 5.576340 3.755527 1.796188 0.000000 16 H 4.769701 2.463747 1.796178 3.755544 4.994617 17 S 5.710603 4.427531 2.481493 2.481259 3.062433 18 O 7.041401 5.520875 2.710374 2.710576 3.646517 19 O 5.357239 4.451745 3.663866 3.663341 3.692322 16 17 18 19 16 H 0.000000 17 S 3.062801 0.000000 18 O 3.646056 1.421033 0.000000 19 O 3.693462 1.418181 2.587194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593739 0.6951500 0.6502494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8010287735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238282239218E-02 A.U. after 15 cycles NFock= 14 Conv=0.90D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080434 -0.000410288 -0.000430363 2 6 -0.000079469 0.000412663 -0.000432276 3 6 0.000208407 0.000147762 0.000222311 4 6 0.000027147 0.000103568 0.000218271 5 6 0.000028164 -0.000104042 0.000215020 6 6 0.000208836 -0.000146743 0.000218459 7 6 0.003398845 -0.002599545 -0.004492385 8 6 0.003402977 0.002599930 -0.004505069 9 1 0.000022910 0.000012996 0.000043422 10 1 0.000000612 -0.000010563 0.000036880 11 1 0.000000828 0.000010450 0.000036240 12 1 0.000022988 -0.000012898 0.000042716 13 1 0.000007513 -0.000089846 0.000218021 14 1 0.000007784 0.000089544 0.000217879 15 1 0.000514517 0.000252811 -0.000740018 16 1 0.000514238 -0.000252922 -0.000738103 17 16 -0.007661384 -0.000005185 0.008436982 18 8 -0.000875604 0.000002998 -0.000697558 19 8 0.000331125 -0.000000690 0.002129572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008436982 RMS 0.001945941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016395914 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73271 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694465 -0.738404 -0.671658 2 6 0 0.694490 0.737985 -0.672029 3 6 0 1.849208 1.415508 -0.075410 4 6 0 2.895678 0.727108 0.427911 5 6 0 2.895544 -0.727038 0.428503 6 6 0 1.849016 -1.415657 -0.074399 7 6 0 -0.395868 -1.445765 -1.063029 8 6 0 -0.395918 1.445191 -1.063510 9 1 0 1.830890 2.505623 -0.074444 10 1 0 3.764053 1.230616 0.851689 11 1 0 3.763776 -1.230359 0.852797 12 1 0 1.830520 -2.505768 -0.072587 13 1 0 -1.154337 -1.090355 -1.752566 14 1 0 -1.154418 1.089560 -1.752903 15 1 0 -0.491798 2.507323 -0.872369 16 1 0 -0.491807 -2.507819 -0.871500 17 16 0 -1.801146 0.000171 0.387487 18 8 0 -3.090408 -0.000475 -0.206710 19 8 0 -1.374240 0.001012 1.738163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476389 0.000000 3 C 2.515607 1.465730 0.000000 4 C 2.863934 2.460735 1.349936 0.000000 5 C 2.460739 2.863931 2.437058 1.454146 0.000000 6 C 1.465735 2.515605 2.831166 2.437060 1.349936 7 C 1.357335 2.471948 3.768639 4.216463 3.684377 8 C 2.471956 1.357346 2.453123 3.684371 4.216444 9 H 3.488816 2.184733 1.090269 2.132897 3.440427 10 H 3.952215 3.462170 2.135494 1.089580 2.183072 11 H 3.462175 3.952213 3.395255 2.183071 1.089580 12 H 2.184739 3.488814 3.921321 3.440428 2.132897 13 H 2.170323 2.815768 4.255994 4.945733 4.614174 14 H 2.815832 2.170335 3.455718 4.614174 4.945781 15 H 3.461538 2.139620 2.703241 4.041645 4.860807 16 H 2.139628 3.461551 4.637521 4.860893 4.041700 17 S 2.809867 2.809830 3.942402 4.752918 4.752832 18 O 3.884067 3.884237 5.140238 6.063444 6.063251 19 O 3.260907 3.260644 3.959856 4.525061 4.525077 6 7 8 9 10 6 C 0.000000 7 C 2.453121 0.000000 8 C 3.768623 2.890955 0.000000 9 H 3.921322 4.642114 2.657338 0.000000 10 H 3.395257 5.304160 4.584691 2.494090 0.000000 11 H 2.135493 4.584695 5.304135 4.307364 2.460976 12 H 1.090269 2.657327 4.642093 5.011391 4.307366 13 H 3.455749 1.084920 2.734774 4.965756 6.029894 14 H 4.256067 2.734812 1.084923 3.706011 5.567329 15 H 4.637450 3.958846 1.083445 2.455925 4.765987 16 H 2.703265 1.083442 3.958832 5.582546 5.920948 17 S 3.942283 2.483854 2.483574 4.436481 5.718472 18 O 5.139860 3.175325 3.175583 5.524237 7.044106 19 O 3.960014 3.301068 3.300323 4.453255 5.357221 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 5.567347 3.706089 0.000000 14 H 6.029953 4.965853 2.179915 0.000000 15 H 5.920843 5.582463 3.762578 1.795677 0.000000 16 H 4.766035 2.455905 1.795669 3.762587 5.015142 17 S 5.718311 4.436259 2.487455 2.487227 3.096360 18 O 7.043792 5.523587 2.706636 2.706833 3.672183 19 O 5.357178 4.453453 3.663963 3.663441 3.724940 16 17 18 19 16 H 0.000000 17 S 3.096681 0.000000 18 O 3.671709 1.419601 0.000000 19 O 3.726025 1.416536 2.593793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443593 0.6929542 0.6487944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4862617621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146506748371E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048481 -0.000395902 -0.000487808 2 6 -0.000047488 0.000397740 -0.000489787 3 6 0.000241588 0.000114412 0.000212318 4 6 0.000039409 0.000096385 0.000265683 5 6 0.000040375 -0.000096621 0.000262572 6 6 0.000241910 -0.000113533 0.000209095 7 6 0.003694026 -0.002620471 -0.004942151 8 6 0.003697886 0.002620257 -0.004953287 9 1 0.000022624 0.000010104 0.000046458 10 1 -0.000001903 -0.000009301 0.000047038 11 1 -0.000001680 0.000009225 0.000046406 12 1 0.000022702 -0.000010013 0.000045851 13 1 0.000020817 -0.000096706 0.000166614 14 1 0.000021034 0.000096477 0.000166495 15 1 0.000577156 0.000254979 -0.000832786 16 1 0.000576847 -0.000255179 -0.000831081 17 16 -0.008393609 -0.000003928 0.009318240 18 8 -0.000955987 0.000002416 -0.000692305 19 8 0.000252774 -0.000000342 0.002442435 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318240 RMS 0.002128228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011102281 at pt 24 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97697 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694136 -0.739638 -0.673134 2 6 0 0.694164 0.739223 -0.673510 3 6 0 1.850039 1.415738 -0.074778 4 6 0 2.895718 0.727489 0.428648 5 6 0 2.895586 -0.727419 0.429232 6 6 0 1.849848 -1.415885 -0.073774 7 6 0 -0.385282 -1.452577 -1.076638 8 6 0 -0.385322 1.452002 -1.077147 9 1 0 1.831572 2.505901 -0.072976 10 1 0 3.763982 1.230394 0.853344 11 1 0 3.763712 -1.230139 0.854431 12 1 0 1.831204 -2.506043 -0.071137 13 1 0 -1.155726 -1.091807 -1.749292 14 1 0 -1.155805 1.091003 -1.749635 15 1 0 -0.473089 2.517002 -0.899242 16 1 0 -0.473108 -2.517501 -0.898320 17 16 0 -1.809822 0.000167 0.397174 18 8 0 -3.092423 -0.000470 -0.208068 19 8 0 -1.373853 0.001012 1.743353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478861 0.000000 3 C 2.517893 1.467037 0.000000 4 C 2.865893 2.462057 1.349284 0.000000 5 C 2.462060 2.865892 2.437276 1.454908 0.000000 6 C 1.467041 2.517892 2.831623 2.437277 1.349284 7 C 1.355080 2.476228 3.771951 4.217053 3.682064 8 C 2.476236 1.355089 2.450081 3.682059 4.217038 9 H 3.491056 2.185289 1.090321 2.132319 3.440741 10 H 3.954126 3.463569 2.135168 1.089570 2.183350 11 H 3.463573 3.954126 3.395031 2.183349 1.089570 12 H 2.185294 3.491055 3.921828 3.440742 2.132318 13 H 2.168901 2.816394 4.257511 4.946459 4.614312 14 H 2.816449 2.168912 3.456255 4.614314 4.946503 15 H 3.466878 2.138676 2.699898 4.039122 4.862004 16 H 2.138683 3.466889 4.641724 4.862077 4.039169 17 S 2.821822 2.821793 3.952361 4.761522 4.761436 18 O 3.885961 3.886133 5.143087 6.065737 6.065547 19 O 3.265662 3.265406 3.962389 4.526085 4.526105 6 7 8 9 10 6 C 0.000000 7 C 2.450079 0.000000 8 C 3.771938 2.904579 0.000000 9 H 3.921829 4.646647 2.652109 0.000000 10 H 3.395033 5.304673 4.581771 2.493832 0.000000 11 H 2.135168 4.581774 5.304654 4.307116 2.460533 12 H 1.090321 2.652100 4.646629 5.011945 4.307117 13 H 3.456279 1.084529 2.741581 4.967644 6.030743 14 H 4.257575 2.741611 1.084530 3.706419 5.567696 15 H 4.641663 3.974511 1.083318 2.448326 4.762320 16 H 2.699918 1.083316 3.974499 5.588140 5.921822 17 S 3.952237 2.512350 2.512100 4.445165 5.726154 18 O 5.142711 3.192435 3.192706 5.526832 7.046411 19 O 3.962549 3.323032 3.322316 4.455140 5.357317 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 5.567709 3.706483 0.000000 14 H 6.030796 4.967728 2.182810 0.000000 15 H 5.921733 5.588068 3.769891 1.795200 0.000000 16 H 4.762361 2.448309 1.795194 3.769895 5.034503 17 S 5.725995 4.444939 2.495509 2.495286 3.130815 18 O 7.046103 5.526188 2.705029 2.705223 3.698148 19 O 5.357283 4.455344 3.666115 3.665595 3.758309 16 17 18 19 16 H 0.000000 17 S 3.131096 0.000000 18 O 3.697662 1.418233 0.000000 19 O 3.759346 1.415015 2.600294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295931 0.6906744 0.6473622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1705153157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496281457799E-03 A.U. after 13 cycles NFock= 12 Conv=0.91D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016944 -0.000349213 -0.000533348 2 6 0.000017941 0.000350649 -0.000535246 3 6 0.000255379 0.000075125 0.000186352 4 6 0.000052692 0.000078806 0.000307599 5 6 0.000053599 -0.000078899 0.000304672 6 6 0.000255623 -0.000074376 0.000183618 7 6 0.003759869 -0.002451506 -0.005130419 8 6 0.003763315 0.002450879 -0.005140201 9 1 0.000021144 0.000006610 0.000046444 10 1 -0.000004662 -0.000007601 0.000055437 11 1 -0.000004444 0.000007550 0.000054828 12 1 0.000021217 -0.000006529 0.000045915 13 1 0.000042245 -0.000097637 0.000107519 14 1 0.000042419 0.000097454 0.000107409 15 1 0.000601954 0.000234474 -0.000876254 16 1 0.000601642 -0.000234741 -0.000874732 17 16 -0.008634751 -0.000002972 0.009676127 18 8 -0.000979456 0.000002018 -0.000618532 19 8 0.000117331 -0.000000092 0.002632811 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676127 RMS 0.002189245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008589130 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22124 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694106 -0.740649 -0.674692 2 6 0 0.694137 0.740237 -0.675074 3 6 0 1.850854 1.415870 -0.074246 4 6 0 2.895807 0.727785 0.429496 5 6 0 2.895677 -0.727716 0.430073 6 6 0 1.850664 -1.416015 -0.073250 7 6 0 -0.374900 -1.458744 -1.090466 8 6 0 -0.374930 1.458166 -1.090999 9 1 0 1.832204 2.506072 -0.071540 10 1 0 3.763815 1.230219 0.855235 11 1 0 3.763551 -1.229965 0.856303 12 1 0 1.831839 -2.506211 -0.069717 13 1 0 -1.155956 -1.093429 -1.747638 14 1 0 -1.156034 1.092616 -1.747986 15 1 0 -0.454150 2.525917 -0.926842 16 1 0 -0.454177 -2.526421 -0.925875 17 16 0 -1.818514 0.000165 0.406981 18 8 0 -3.094435 -0.000466 -0.209220 19 8 0 -1.373783 0.001012 1.748804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480886 0.000000 3 C 2.519757 1.468152 0.000000 4 C 2.867580 2.463246 1.348756 0.000000 5 C 2.463248 2.867580 2.437407 1.455501 0.000000 6 C 1.468155 2.519756 2.831886 2.437408 1.348756 7 C 1.353256 2.480102 3.774929 4.217667 3.680097 8 C 2.480108 1.353263 2.447385 3.680093 4.217655 9 H 3.492886 2.185777 1.090364 2.131804 3.440926 10 H 3.955769 3.464802 2.134906 1.089556 2.183560 11 H 3.464805 3.955770 3.394816 2.183559 1.089556 12 H 2.185781 3.492885 3.922130 3.440926 2.131804 13 H 2.167579 2.817014 4.258841 4.947071 4.614315 14 H 2.817062 2.167589 3.456483 4.614319 4.947111 15 H 3.471674 2.137897 2.696695 4.036724 4.862991 16 H 2.137904 3.471683 4.645439 4.863053 4.036764 17 S 2.834093 2.834072 3.962331 4.770195 4.770110 18 O 3.888133 3.888308 5.145883 6.068056 6.067869 19 O 3.271018 3.270769 3.965302 4.527491 4.527515 6 7 8 9 10 6 C 0.000000 7 C 2.447384 0.000000 8 C 3.774918 2.916910 0.000000 9 H 3.922131 4.650729 2.647423 0.000000 10 H 3.394818 5.305208 4.579193 2.493558 0.000000 11 H 2.134906 4.579195 5.305193 4.306851 2.460184 12 H 1.090364 2.647416 4.650713 5.012283 4.306853 13 H 3.456502 1.084149 2.748056 4.969387 6.031454 14 H 4.258897 2.748079 1.084150 3.706467 5.567819 15 H 4.645387 3.988806 1.083197 2.441178 4.758767 16 H 2.696714 1.083195 3.988795 5.593158 5.922513 17 S 3.962203 2.540627 2.540403 4.453796 5.733792 18 O 5.145510 3.209212 3.209494 5.529328 7.048635 19 O 3.965464 3.345162 3.344472 4.457279 5.357642 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 5.567828 3.706520 0.000000 14 H 6.031503 4.969459 2.186044 0.000000 15 H 5.922437 5.593096 3.777023 1.794790 0.000000 16 H 4.758802 2.441164 1.794786 3.777023 5.052339 17 S 5.733635 4.453565 2.505456 2.505237 3.165438 18 O 7.048332 5.528688 2.705364 2.705555 3.724071 19 O 5.357618 4.457488 3.670198 3.669681 3.792091 16 17 18 19 16 H 0.000000 17 S 3.165684 0.000000 18 O 3.723574 1.416926 0.000000 19 O 3.793086 1.413604 2.606627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150913 0.6883105 0.6459565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8548951046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478074604132E-03 A.U. after 13 cycles NFock= 12 Conv=0.95D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099260 -0.000292777 -0.000579403 2 6 0.000100211 0.000293915 -0.000581184 3 6 0.000259326 0.000038946 0.000154883 4 6 0.000062459 0.000059842 0.000344089 5 6 0.000063307 -0.000059840 0.000341371 6 6 0.000259516 -0.000038311 0.000152554 7 6 0.003679847 -0.002169414 -0.005135166 8 6 0.003682863 0.002168463 -0.005143709 9 1 0.000019193 0.000003348 0.000044370 10 1 -0.000007406 -0.000005845 0.000062259 11 1 -0.000007195 0.000005815 0.000061682 12 1 0.000019262 -0.000003277 0.000043905 13 1 0.000064990 -0.000090686 0.000048811 14 1 0.000065137 0.000090541 0.000048708 15 1 0.000596365 0.000200280 -0.000880194 16 1 0.000596061 -0.000200599 -0.000878843 17 16 -0.008530532 -0.000002229 0.009662442 18 8 -0.000965991 0.000001744 -0.000498384 19 8 -0.000056673 0.000000085 0.002731808 ------------------------------------------------------------------- Cartesian Forces: Max 0.009662442 RMS 0.002167552 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= -0.0001848171 Current lowest Hessian eigenvalue = 0.0000548750 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007309001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46551 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694386 -0.741472 -0.676403 2 6 0 0.694419 0.741062 -0.676789 3 6 0 1.851670 1.415922 -0.073804 4 6 0 2.895931 0.728016 0.430467 5 6 0 2.895804 -0.727947 0.431037 6 6 0 1.851480 -1.416065 -0.072813 7 6 0 -0.364691 -1.464211 -1.104520 8 6 0 -0.364714 1.463631 -1.105075 9 1 0 1.832796 2.506151 -0.070148 10 1 0 3.763549 1.230087 0.857383 11 1 0 3.763292 -1.229833 0.858432 12 1 0 1.832432 -2.506288 -0.068340 13 1 0 -1.155107 -1.094969 -1.747561 14 1 0 -1.155183 1.094149 -1.747913 15 1 0 -0.435253 2.533924 -0.954904 16 1 0 -0.435290 -2.534435 -0.953895 17 16 0 -1.827199 0.000163 0.416895 18 8 0 -3.096448 -0.000463 -0.210123 19 8 0 -1.374100 0.001012 1.754533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482534 0.000000 3 C 2.521265 1.469101 0.000000 4 C 2.869035 2.464314 1.348326 0.000000 5 C 2.464315 2.869035 2.437469 1.455964 0.000000 6 C 1.469103 2.521265 2.831987 2.437469 1.348326 7 C 1.351769 2.483525 3.777539 4.218259 3.678430 8 C 2.483531 1.351775 2.445027 3.678427 4.218250 9 H 3.494364 2.186196 1.090399 2.131346 3.441012 10 H 3.957184 3.465889 2.134695 1.089538 2.183724 11 H 3.465891 3.957186 3.394611 2.183723 1.089538 12 H 2.186200 3.494363 3.922261 3.441013 2.131346 13 H 2.166324 2.817500 4.259899 4.947524 4.614203 14 H 2.817542 2.166334 3.456493 4.614209 4.947561 15 H 3.475898 2.137255 2.693749 4.034519 4.863803 16 H 2.137262 3.475905 4.648663 4.863855 4.034554 17 S 2.846702 2.846688 3.972309 4.778903 4.778818 18 O 3.890621 3.890798 5.148650 6.070391 6.070206 19 O 3.277097 3.276854 3.968674 4.529332 4.529360 6 7 8 9 10 6 C 0.000000 7 C 2.445026 0.000000 8 C 3.777530 2.927842 0.000000 9 H 3.922262 4.654315 2.643288 0.000000 10 H 3.394612 5.305721 4.576936 2.493283 0.000000 11 H 2.134696 4.576938 5.305709 4.306583 2.459921 12 H 1.090399 2.643283 4.654302 5.012440 4.306585 13 H 3.456508 1.083789 2.753895 4.970849 6.031981 14 H 4.259949 2.753914 1.083789 3.706301 5.567762 15 H 4.648618 4.001556 1.083077 2.434668 4.755451 16 H 2.693766 1.083076 4.001546 5.597565 5.923057 17 S 3.972178 2.568661 2.568461 4.462371 5.741360 18 O 5.148279 3.225678 3.225969 5.531740 7.050772 19 O 3.968837 3.367486 3.366819 4.459749 5.358259 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 5.567768 3.706345 0.000000 14 H 6.032025 4.970912 2.189118 0.000000 15 H 5.922993 5.597512 3.783565 1.794468 0.000000 16 H 4.755482 2.434659 1.794465 3.783562 5.068360 17 S 5.741206 4.462136 2.517119 2.516904 3.199890 18 O 7.050475 5.531105 2.707482 2.707671 3.749637 19 O 5.358243 4.459963 3.676111 3.675596 3.825980 16 17 18 19 16 H 0.000000 17 S 3.200104 0.000000 18 O 3.749130 1.415678 0.000000 19 O 3.826936 1.412295 2.612730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008581 0.6858610 0.6445791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5400547053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142745977280E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189912 -0.000237723 -0.000631091 2 6 0.000190791 0.000238625 -0.000632729 3 6 0.000258768 0.000010748 0.000122432 4 6 0.000066661 0.000043179 0.000375716 5 6 0.000067452 -0.000043109 0.000373223 6 6 0.000258927 -0.000010214 0.000120436 7 6 0.003507527 -0.001829008 -0.005011306 8 6 0.003510138 0.001827817 -0.005018715 9 1 0.000017173 0.000000756 0.000041030 10 1 -0.000010095 -0.000004280 0.000067891 11 1 -0.000009898 0.000004264 0.000067356 12 1 0.000017236 -0.000000696 0.000040622 13 1 0.000085716 -0.000076633 -0.000005159 14 1 0.000085846 0.000076512 -0.000005260 15 1 0.000567849 0.000159683 -0.000854012 16 1 0.000567564 -0.000160039 -0.000852824 17 16 -0.008187917 -0.000001650 0.009388289 18 8 -0.000930226 0.000001561 -0.000349780 19 8 -0.000253425 0.000000208 0.002763882 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388289 RMS 0.002090568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532556 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70977 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695002 -0.742137 -0.678340 2 6 0 0.695038 0.741730 -0.678730 3 6 0 1.852504 1.415912 -0.073444 4 6 0 2.896076 0.728197 0.431578 5 6 0 2.895951 -0.728127 0.432141 6 6 0 1.852314 -1.416054 -0.072458 7 6 0 -0.354640 -1.468934 -1.118800 8 6 0 -0.354655 1.468349 -1.119375 9 1 0 1.833357 2.506161 -0.068809 10 1 0 3.763174 1.229991 0.859818 11 1 0 3.762924 -1.229738 0.860850 12 1 0 1.832996 -2.506296 -0.067014 13 1 0 -1.153238 -1.096203 -1.749023 14 1 0 -1.153313 1.095377 -1.749380 15 1 0 -0.416664 2.540915 -0.983167 16 1 0 -0.416710 -2.541434 -0.982119 17 16 0 -1.835849 0.000161 0.426901 18 8 0 -3.098468 -0.000460 -0.210730 19 8 0 -1.374875 0.001012 1.760560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483868 0.000000 3 C 2.522477 1.469905 0.000000 4 C 2.870284 2.465266 1.347977 0.000000 5 C 2.465267 2.870285 2.437479 1.456325 0.000000 6 C 1.469907 2.522477 2.831967 2.437480 1.347977 7 C 1.350550 2.486467 3.779760 4.218792 3.677030 8 C 2.486472 1.350555 2.443005 3.677028 4.218786 9 H 3.495544 2.186548 1.090427 2.130942 3.441029 10 H 3.958396 3.466842 2.134527 1.089516 2.183852 11 H 3.466843 3.958398 3.394418 2.183852 1.089516 12 H 2.186551 3.495543 3.922262 3.441029 2.130942 13 H 2.165114 2.817739 4.260608 4.947768 4.613989 14 H 2.817775 2.165123 3.456362 4.613995 4.947802 15 H 3.479533 2.136733 2.691161 4.032579 4.864478 16 H 2.136739 3.479540 4.651410 4.864523 4.032609 17 S 2.859680 2.859674 3.982291 4.787606 4.787522 18 O 3.893476 3.893656 5.151415 6.072730 6.072548 19 O 3.284036 3.283799 3.972592 4.531667 4.531699 6 7 8 9 10 6 C 0.000000 7 C 2.443005 0.000000 8 C 3.779753 2.937283 0.000000 9 H 3.922263 4.657380 2.639724 0.000000 10 H 3.394419 5.306177 4.574991 2.493021 0.000000 11 H 2.134527 4.574992 5.306168 4.306325 2.459729 12 H 1.090427 2.639720 4.657369 5.012458 4.306327 13 H 3.456374 1.083452 2.758826 4.971911 6.032275 14 H 4.260651 2.758841 1.083452 3.706053 5.567574 15 H 4.651371 4.012621 1.082956 2.428961 4.752490 16 H 2.691177 1.082955 4.012612 5.601353 5.923497 17 S 3.982157 2.596423 2.596244 4.470888 5.748822 18 O 5.151045 3.241851 3.242151 5.534093 7.052816 19 O 3.972755 3.390034 3.389388 4.462636 5.359223 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567577 3.706091 0.000000 14 H 6.032317 4.971966 2.191581 0.000000 15 H 5.923442 5.601307 3.789156 1.794245 0.000000 16 H 4.752517 2.428956 1.794243 3.789152 5.082349 17 S 5.748671 4.470649 2.530340 2.530129 3.233853 18 O 7.052524 5.533462 2.711258 2.711445 3.774562 19 O 5.359216 4.462853 3.683772 3.683260 3.859703 16 17 18 19 16 H 0.000000 17 S 3.234038 0.000000 18 O 3.774045 1.414489 0.000000 19 O 3.860622 1.411079 2.618541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868901 0.6833242 0.6432305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2263191030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233208353643E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283325 -0.000188928 -0.000688959 2 6 0.000284115 0.000189607 -0.000690442 3 6 0.000256752 -0.000007691 0.000090258 4 6 0.000064572 0.000030016 0.000403214 5 6 0.000065296 -0.000029889 0.000400958 6 6 0.000256888 0.000008142 0.000088537 7 6 0.003278838 -0.001469719 -0.004798230 8 6 0.003281091 0.001468362 -0.004804613 9 1 0.000015351 -0.000001010 0.000036919 10 1 -0.000012803 -0.000003037 0.000072717 11 1 -0.000012618 0.000003034 0.000072230 12 1 0.000015409 0.000001064 0.000036561 13 1 0.000102796 -0.000057418 -0.000052160 14 1 0.000102909 0.000057301 -0.000052263 15 1 0.000523402 0.000118211 -0.000806166 16 1 0.000523144 -0.000118580 -0.000805140 17 16 -0.007686138 -0.000001186 0.008935761 18 8 -0.000882637 0.000001434 -0.000186974 19 8 -0.000459693 0.000000287 0.002747791 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935761 RMS 0.001978067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030510 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95403 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695989 -0.742672 -0.680577 2 6 0 0.696027 0.742266 -0.680972 3 6 0 1.853372 1.415864 -0.073168 4 6 0 2.896223 0.728339 0.432848 5 6 0 2.896100 -0.728269 0.433404 6 6 0 1.853182 -1.416004 -0.072188 7 6 0 -0.344741 -1.472877 -1.133295 8 6 0 -0.344750 1.472288 -1.133889 9 1 0 1.833901 2.506123 -0.067537 10 1 0 3.762671 1.229923 0.862588 11 1 0 3.762427 -1.229670 0.863603 12 1 0 1.833542 -2.506256 -0.065754 13 1 0 -1.150401 -1.096937 -1.751990 14 1 0 -1.150474 1.096105 -1.752352 15 1 0 -0.398632 2.546817 -1.011379 16 1 0 -0.398686 -2.547345 -1.010296 17 16 0 -1.844431 0.000160 0.436981 18 8 0 -3.100505 -0.000457 -0.210993 19 8 0 -1.376183 0.001013 1.766910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484938 0.000000 3 C 2.523441 1.470580 0.000000 4 C 2.871345 2.466101 1.347694 0.000000 5 C 2.466101 2.871347 2.437458 1.456609 0.000000 6 C 1.470582 2.523442 2.831868 2.437459 1.347694 7 C 1.349544 2.488906 3.781585 4.219242 3.675872 8 C 2.488910 1.349548 2.441321 3.675871 4.219238 9 H 3.496474 2.186836 1.090448 2.130593 3.441003 10 H 3.959423 3.467664 2.134394 1.089493 2.183956 11 H 3.467665 3.959426 3.394242 2.183955 1.089493 12 H 2.186839 3.496474 3.922177 3.441003 2.130593 13 H 2.163928 2.817631 4.260899 4.947759 4.613679 14 H 2.817663 2.163937 3.456153 4.613687 4.947791 15 H 3.482579 2.136316 2.689017 4.030970 4.865064 16 H 2.136322 3.482584 4.653708 4.865100 4.030996 17 S 2.873059 2.873058 3.992269 4.796255 4.796171 18 O 3.896763 3.896944 5.154208 6.075066 6.074886 19 O 3.291984 3.291753 3.977149 4.534554 4.534589 6 7 8 9 10 6 C 0.000000 7 C 2.441321 0.000000 8 C 3.781580 2.945165 0.000000 9 H 3.922178 4.659910 2.636748 0.000000 10 H 3.394243 5.306554 4.573354 2.492784 0.000000 11 H 2.134394 4.573355 5.306548 4.306087 2.459594 12 H 1.090448 2.636746 4.659901 5.012380 4.306088 13 H 3.456162 1.083145 2.762615 4.972473 6.032295 14 H 4.260939 2.762627 1.083144 3.705840 5.567299 15 H 4.653676 4.021903 1.082831 2.424190 4.749990 16 H 2.689032 1.082830 4.021894 5.604532 5.923880 17 S 3.992132 2.623866 2.623706 4.479343 5.756131 18 O 5.153840 3.257745 3.258052 5.536415 7.054758 19 O 3.977313 3.412830 3.412204 4.466029 5.360582 11 12 13 14 15 11 H 0.000000 12 H 2.492785 0.000000 13 H 5.567300 3.705872 0.000000 14 H 6.032333 4.972521 2.193042 0.000000 15 H 5.923835 5.604494 3.793495 1.794121 0.000000 16 H 4.750013 2.424188 1.794121 3.793489 5.094162 17 S 5.755983 4.479101 2.544974 2.544769 3.267038 18 O 7.054471 5.535788 2.716588 2.716773 3.798597 19 O 5.360584 4.466250 3.693119 3.692611 3.893021 16 17 18 19 16 H 0.000000 17 S 3.267196 0.000000 18 O 3.798072 1.413363 0.000000 19 O 3.893906 1.409953 2.624003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731792 0.6806992 0.6419106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9137904990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318007107165E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374801 -0.000147979 -0.000750722 2 6 0.000375498 0.000148462 -0.000752040 3 6 0.000255013 -0.000016789 0.000057938 4 6 0.000056236 0.000020396 0.000427295 5 6 0.000056891 -0.000020220 0.000425279 6 6 0.000255142 0.000017168 0.000056448 7 6 0.003018993 -0.001119981 -0.004525169 8 6 0.003020927 0.001118511 -0.004530628 9 1 0.000013904 -0.000001974 0.000032251 10 1 -0.000015623 -0.000002155 0.000077044 11 1 -0.000015453 0.000002162 0.000076606 12 1 0.000013957 0.000002020 0.000031938 13 1 0.000115585 -0.000035483 -0.000091032 14 1 0.000115686 0.000035369 -0.000091135 15 1 0.000469289 0.000079773 -0.000744048 16 1 0.000469061 -0.000080142 -0.000743174 17 16 -0.007084905 -0.000000823 0.008366778 18 8 -0.000830452 0.000001349 -0.000021226 19 8 -0.000664549 0.000000335 0.002697597 ------------------------------------------------------------------- Cartesian Forces: Max 0.008366778 RMS 0.001844571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660165 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19828 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697383 -0.743096 -0.683191 2 6 0 0.697423 0.742692 -0.683590 3 6 0 1.854292 1.415797 -0.072988 4 6 0 2.896352 0.728453 0.434299 5 6 0 2.896231 -0.728382 0.434849 6 6 0 1.854103 -1.415936 -0.072013 7 6 0 -0.335000 -1.476021 -1.147980 8 6 0 -0.335003 1.475428 -1.148590 9 1 0 1.834446 2.506058 -0.066355 10 1 0 3.762013 1.229876 0.865749 11 1 0 3.761775 -1.229622 0.866747 12 1 0 1.834088 -2.506189 -0.064584 13 1 0 -1.146646 -1.097016 -1.756415 14 1 0 -1.146717 1.096178 -1.756781 15 1 0 -0.381378 2.551599 -1.039296 16 1 0 -0.381441 -2.552137 -1.038181 17 16 0 -1.852904 0.000159 0.447105 18 8 0 -3.102573 -0.000453 -0.210866 19 8 0 -1.378102 0.001014 1.773607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485788 0.000000 3 C 2.524204 1.471139 0.000000 4 C 2.872230 2.466813 1.347468 0.000000 5 C 2.466812 2.872232 2.437424 1.456835 0.000000 6 C 1.471141 2.524205 2.831734 2.437424 1.347468 7 C 1.348711 2.490832 3.783018 4.219591 3.674937 8 C 2.490836 1.348715 2.439978 3.674937 4.219589 9 H 3.497199 2.187067 1.090462 2.130300 3.440959 10 H 3.960277 3.468359 2.134290 1.089470 2.184039 11 H 3.468359 3.960280 3.394088 2.184039 1.089470 12 H 2.187069 3.497199 3.922047 3.440959 2.130300 13 H 2.162756 2.817103 4.260726 4.947464 4.613283 14 H 2.817132 2.162764 3.455919 4.613292 4.947493 15 H 3.485047 2.135997 2.687382 4.029746 4.865604 16 H 2.136003 3.485051 4.655599 4.865634 4.029768 17 S 2.886860 2.886865 4.002228 4.804789 4.804706 18 O 3.900548 3.900732 5.157062 6.077388 6.077210 19 O 3.301090 3.300864 3.982448 4.538046 4.538085 6 7 8 9 10 6 C 0.000000 7 C 2.439977 0.000000 8 C 3.783014 2.951449 0.000000 9 H 3.922048 4.661906 2.634377 0.000000 10 H 3.394089 5.306835 4.572024 2.492584 0.000000 11 H 2.134290 4.572024 5.306832 4.305878 2.459498 12 H 1.090462 2.634376 4.661899 5.012248 4.305879 13 H 3.455925 1.082870 2.765083 4.972460 6.032007 14 H 4.260762 2.765092 1.082869 3.705757 5.566972 15 H 4.655572 4.029353 1.082700 2.420447 4.748036 16 H 2.687395 1.082699 4.029345 5.607133 5.924254 17 S 4.002088 2.650931 2.650789 4.487730 5.763225 18 O 5.156696 3.273369 3.273682 5.538740 7.056583 19 O 3.982613 3.435893 3.435285 4.470030 5.362377 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 5.566971 3.705784 0.000000 14 H 6.032043 4.972503 2.193195 0.000000 15 H 5.924217 5.607100 3.796352 1.794095 0.000000 16 H 4.748056 2.420449 1.794095 3.796345 5.103736 17 S 5.763079 4.487485 2.560878 2.560677 3.299184 18 O 7.056301 5.538117 2.723385 2.723569 3.821540 19 O 5.362387 4.470255 3.704092 3.703587 3.925731 16 17 18 19 16 H 0.000000 17 S 3.299317 0.000000 18 O 3.821008 1.412303 0.000000 19 O 3.926584 1.408916 2.629056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597148 0.6779868 0.6406186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6024293297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396541278320E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459867 -0.000114801 -0.000812531 2 6 0.000460469 0.000115110 -0.000813680 3 6 0.000254486 -0.000018347 0.000024439 4 6 0.000042185 0.000013893 0.000448487 5 6 0.000042776 -0.000013671 0.000446706 6 6 0.000254613 0.000018659 0.000023144 7 6 0.002746436 -0.000800185 -0.004214422 8 6 0.002748095 0.000798650 -0.004219045 9 1 0.000012970 -0.000002285 0.000027040 10 1 -0.000018639 -0.000001610 0.000081044 11 1 -0.000018487 0.000001628 0.000080660 12 1 0.000013020 0.000002322 0.000026767 13 1 0.000123964 -0.000013265 -0.000121295 14 1 0.000124054 0.000013150 -0.000121412 15 1 0.000410947 0.000046837 -0.000674002 16 1 0.000410750 -0.000047199 -0.000673262 17 16 -0.006430175 -0.000000548 0.007729040 18 8 -0.000778203 0.000001296 0.000138749 19 8 -0.000859129 0.000000365 0.002623573 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729040 RMS 0.001700877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331106 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44253 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699217 -0.743429 -0.686248 2 6 0 0.699259 0.743025 -0.686651 3 6 0 1.855284 1.415732 -0.072925 4 6 0 2.896439 0.728545 0.435956 5 6 0 2.896320 -0.728473 0.436500 6 6 0 1.855096 -1.415870 -0.071954 7 6 0 -0.325430 -1.478371 -1.162812 8 6 0 -0.325427 1.477772 -1.163438 9 1 0 1.835016 2.505987 -0.065303 10 1 0 3.761167 1.229840 0.869365 11 1 0 3.760934 -1.229585 0.870348 12 1 0 1.834660 -2.506116 -0.063543 13 1 0 -1.142034 -1.096340 -1.762225 14 1 0 -1.142103 1.095496 -1.762595 15 1 0 -0.365085 2.555273 -1.066688 16 1 0 -0.365155 -2.555822 -1.065542 17 16 0 -1.861221 0.000159 0.457237 18 8 0 -3.104685 -0.000450 -0.210305 19 8 0 -1.380704 0.001015 1.780673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524804 1.471594 0.000000 4 C 2.872949 2.467398 1.347289 0.000000 5 C 2.467397 2.872952 2.437393 1.457019 0.000000 6 C 1.471595 2.524805 2.831602 2.437393 1.347289 7 C 1.348019 2.492252 3.784072 4.219831 3.674210 8 C 2.492256 1.348021 2.438969 3.674210 4.219831 9 H 3.497758 2.187247 1.090470 2.130065 3.440916 10 H 3.960967 3.468926 2.134210 1.089447 2.184107 11 H 3.468926 3.960970 3.393960 2.184106 1.089447 12 H 2.187249 3.497758 3.921913 3.440916 2.130065 13 H 2.161592 2.816112 4.260066 4.946865 4.612811 14 H 2.816137 2.161599 3.455701 4.612819 4.946893 15 H 3.486962 2.135767 2.686291 4.028946 4.866141 16 H 2.135772 3.486966 4.657133 4.866165 4.028965 17 S 2.901090 2.901101 4.012148 4.813141 4.813058 18 O 3.904895 3.905080 5.160013 6.079685 6.079509 19 O 3.311490 3.311270 3.988592 4.542193 4.542234 6 7 8 9 10 6 C 0.000000 7 C 2.438969 0.000000 8 C 3.784070 2.956143 0.000000 9 H 3.921914 4.663385 2.632611 0.000000 10 H 3.393961 5.307016 4.570996 2.492431 0.000000 11 H 2.134210 4.570996 5.307015 4.305705 2.459425 12 H 1.090469 2.632611 4.663379 5.012103 4.305706 13 H 3.455706 1.082630 2.766125 4.971834 6.031398 14 H 4.260098 2.766132 1.082628 3.705877 5.566625 15 H 4.657110 4.034984 1.082563 2.417777 4.746686 16 H 2.686303 1.082562 4.034977 5.609201 5.924663 17 S 4.012006 2.677548 2.677422 4.496041 5.770026 18 O 5.159649 3.288735 3.289054 5.541109 7.058273 19 O 3.988758 3.459232 3.458643 4.474747 5.364637 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 5.566623 3.705901 0.000000 14 H 6.031431 4.971872 2.191836 0.000000 15 H 5.924634 5.609174 3.797591 1.794155 0.000000 16 H 4.746703 2.417781 1.794156 3.797585 5.111095 17 S 5.769883 4.495793 2.577896 2.577702 3.330072 18 O 7.057996 5.540490 2.731561 2.731744 3.843243 19 O 5.364654 4.474975 3.716621 3.716122 3.957673 16 17 18 19 16 H 0.000000 17 S 3.330181 0.000000 18 O 3.842705 1.411317 0.000000 19 O 3.958497 1.407970 2.633648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464837 0.6751908 0.6393530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2921179771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468640798823E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534375 -0.000088628 -0.000869809 2 6 0.000534882 0.000088766 -0.000870800 3 6 0.000255468 -0.000014835 -0.000011218 4 6 0.000023346 0.000009856 0.000467069 5 6 0.000023864 -0.000009588 0.000465517 6 6 0.000255605 0.000015088 -0.000012355 7 6 0.002474956 -0.000524103 -0.003883696 8 6 0.002476376 0.000522537 -0.003887602 9 1 0.000012658 -0.000002126 0.000021194 10 1 -0.000021874 -0.000001346 0.000084747 11 1 -0.000021738 0.000001373 0.000084412 12 1 0.000012706 0.000002159 0.000020955 13 1 0.000128191 0.000007037 -0.000143023 14 1 0.000128274 -0.000007157 -0.000143124 15 1 0.000352850 0.000020635 -0.000601165 16 1 0.000352679 -0.000020973 -0.000600549 17 16 -0.005757572 -0.000000341 0.007059966 18 8 -0.000728666 0.000001262 0.000286192 19 8 -0.001036380 0.000000384 0.002533288 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059966 RMS 0.001555022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 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 33 Maximum DWI gradient std dev = 0.004994580 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68677 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701513 -0.743686 -0.689806 2 6 0 0.701557 0.743282 -0.690212 3 6 0 1.856367 1.415684 -0.073009 4 6 0 2.896459 0.728622 0.437844 5 6 0 2.896342 -0.728550 0.438382 6 6 0 1.856179 -1.415821 -0.072042 7 6 0 -0.316044 -1.479960 -1.177734 8 6 0 -0.316036 1.479355 -1.178374 9 1 0 1.835645 2.505924 -0.064441 10 1 0 3.760091 1.229808 0.873503 11 1 0 3.759864 -1.229551 0.874471 12 1 0 1.835292 -2.506051 -0.062692 13 1 0 -1.136643 -1.094874 -1.769314 14 1 0 -1.136709 1.094022 -1.769689 15 1 0 -0.349876 2.557898 -1.093346 16 1 0 -0.349954 -2.558459 -1.092173 17 16 0 -1.869330 0.000158 0.467333 18 8 0 -3.106853 -0.000446 -0.209272 19 8 0 -1.384057 0.001016 1.788123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486968 0.000000 3 C 2.525274 1.471955 0.000000 4 C 2.873513 2.467857 1.347150 0.000000 5 C 2.467856 2.873516 2.437377 1.457172 0.000000 6 C 1.471955 2.525275 2.831505 2.437376 1.347150 7 C 1.347440 2.493190 3.784778 4.219964 3.673672 8 C 2.493194 1.347442 2.438283 3.673674 4.219966 9 H 3.498186 2.187385 1.090471 2.129886 3.440890 10 H 3.961504 3.469372 2.134150 1.089425 2.184161 11 H 3.469372 3.961508 3.393860 2.184160 1.089425 12 H 2.187386 3.498186 3.921806 3.440890 2.129886 13 H 2.160437 2.814650 4.258927 4.945967 4.612275 14 H 2.814673 2.160443 3.455532 4.612284 4.945993 15 H 3.488369 2.135617 2.685750 4.028583 4.866709 16 H 2.135622 3.488372 4.658364 4.866729 4.028598 17 S 2.915734 2.915751 4.022002 4.821231 4.821149 18 O 3.909855 3.910041 5.163095 6.081945 6.081771 19 O 3.323298 3.323084 3.995679 4.547029 4.547074 6 7 8 9 10 6 C 0.000000 7 C 2.438282 0.000000 8 C 3.784776 2.959315 0.000000 9 H 3.921806 4.664382 2.631430 0.000000 10 H 3.393861 5.307098 4.570261 2.492328 0.000000 11 H 2.134151 4.570259 5.307099 4.305572 2.459360 12 H 1.090470 2.631430 4.664378 5.011976 4.305573 13 H 3.455535 1.082424 2.765729 4.970597 6.030475 14 H 4.258956 2.765735 1.082423 3.706242 5.566287 15 H 4.658346 4.038882 1.082419 2.416164 4.745961 16 H 2.685761 1.082418 4.038876 5.610797 5.925143 17 S 4.021858 2.703645 2.703534 4.504274 5.776451 18 O 5.162733 3.303861 3.304184 5.543569 7.059805 19 O 3.995845 3.482851 3.482278 4.480294 5.367375 11 12 13 14 15 11 H 0.000000 12 H 2.492329 0.000000 13 H 5.566284 3.706262 0.000000 14 H 6.030507 4.970630 2.188896 0.000000 15 H 5.925119 5.610774 3.797193 1.794291 0.000000 16 H 4.745976 2.416170 1.794291 3.797187 5.116357 17 S 5.776311 4.504024 2.595866 2.595678 3.359537 18 O 7.059533 5.542954 2.741028 2.741209 3.863629 19 O 5.367400 4.480526 3.730623 3.730130 3.988738 16 17 18 19 16 H 0.000000 17 S 3.359626 0.000000 18 O 3.863086 1.410411 0.000000 19 O 3.989534 1.407116 2.637729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334698 0.6723179 0.6381117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9826743693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534440304540E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 0.000594898 -0.000068321 -0.000918237 2 6 0.000595324 0.000068310 -0.000919074 3 6 0.000257811 -0.000008833 -0.000049434 4 6 0.000000911 0.000007598 0.000482958 5 6 0.000001366 -0.000007288 0.000481618 6 6 0.000257961 0.000009028 -0.000050435 7 6 0.002214748 -0.000299555 -0.003547139 8 6 0.002215961 0.000297993 -0.003550411 9 1 0.000013025 -0.000001699 0.000014645 10 1 -0.000025294 -0.000001283 0.000088047 11 1 -0.000025175 0.000001318 0.000087760 12 1 0.000013071 0.000001724 0.000014435 13 1 0.000128773 0.000023726 -0.000156677 14 1 0.000128849 -0.000023849 -0.000156775 15 1 0.000298403 0.000001370 -0.000529559 16 1 0.000298258 -0.000001682 -0.000529049 17 16 -0.005094747 -0.000000190 0.006388991 18 8 -0.000683126 0.000001239 0.000416139 19 8 -0.001191016 0.000000394 0.002432199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388991 RMS 0.001412846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631488 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93101 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704275 -0.743882 -0.693902 2 6 0 0.704322 0.743478 -0.694312 3 6 0 1.857561 1.415663 -0.073281 4 6 0 2.896384 0.728689 0.439988 5 6 0 2.896269 -0.728615 0.440521 6 6 0 1.857373 -1.415800 -0.072318 7 6 0 -0.306853 -1.480856 -1.192675 8 6 0 -0.306841 1.480243 -1.193329 9 1 0 1.836376 2.505882 -0.063851 10 1 0 3.758744 1.229777 0.878223 11 1 0 3.758523 -1.229517 0.879177 12 1 0 1.836025 -2.506008 -0.062112 13 1 0 -1.130566 -1.092655 -1.777542 14 1 0 -1.130630 1.091797 -1.777922 15 1 0 -0.335807 2.559577 -1.119093 16 1 0 -0.335891 -2.560149 -1.117895 17 16 0 -1.877177 0.000158 0.477346 18 8 0 -3.109090 -0.000442 -0.207739 19 8 0 -1.388214 0.001018 1.795966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525643 1.472234 0.000000 4 C 2.873937 2.468196 1.347045 0.000000 5 C 2.468194 2.873940 2.437383 1.457304 0.000000 6 C 1.472234 2.525645 2.831463 2.437382 1.347045 7 C 1.346954 2.493692 3.785175 4.220000 3.673307 8 C 2.493695 1.346956 2.437891 3.673310 4.220003 9 H 3.498512 2.187487 1.090466 2.129761 3.440891 10 H 3.961904 3.469704 2.134107 1.089405 2.184203 11 H 3.469704 3.961908 3.393790 2.184203 1.089405 12 H 2.187488 3.498512 3.921746 3.440891 2.129761 13 H 2.159297 2.812754 4.257355 4.944801 4.611695 14 H 2.812774 2.159302 3.455427 4.611704 4.944826 15 H 3.489326 2.135538 2.685726 4.028640 4.867331 16 H 2.135543 3.489329 4.659349 4.867346 4.028652 17 S 2.930754 2.930775 4.031763 4.828979 4.828898 18 O 3.915458 3.915645 5.166338 6.084151 6.083980 19 O 3.336590 3.336381 4.003793 4.552577 4.552625 6 7 8 9 10 6 C 0.000000 7 C 2.437890 0.000000 8 C 3.785175 2.961099 0.000000 9 H 3.921747 4.664949 2.630786 0.000000 10 H 3.393790 5.307092 4.569796 2.492277 0.000000 11 H 2.134107 4.569795 5.307095 4.305479 2.459294 12 H 1.090465 2.630787 4.664946 5.011890 4.305481 13 H 3.455429 1.082253 2.763989 4.968798 6.029273 14 H 4.257380 2.763994 1.082252 3.706859 5.565979 15 H 4.659334 4.041206 1.082271 2.415533 4.745839 16 H 2.685736 1.082271 4.041201 5.611990 5.925712 17 S 4.031617 2.729155 2.729058 4.512430 5.782411 18 O 5.165978 3.318773 3.319099 5.546170 7.061154 19 O 4.003960 3.506745 3.506188 4.486786 5.370594 11 12 13 14 15 11 H 0.000000 12 H 2.492278 0.000000 13 H 5.565975 3.706876 0.000000 14 H 6.029303 4.968828 2.184452 0.000000 15 H 5.925694 5.611970 3.795260 1.794485 0.000000 16 H 4.745851 2.415539 1.794486 3.795254 5.119726 17 S 5.782273 4.512179 2.614611 2.614429 3.387486 18 O 7.060886 5.545559 2.751685 2.751865 3.882700 19 O 5.370626 4.487020 3.745993 3.745507 4.018874 16 17 18 19 16 H 0.000000 17 S 3.387555 0.000000 18 O 3.882153 1.409592 0.000000 19 O 4.019645 1.406359 2.641259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206538 0.6693782 0.6368916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6738640787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594274396838E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639216 -0.000052757 -0.000954421 2 6 0.000639562 0.000052619 -0.000955119 3 6 0.000261077 -0.000002551 -0.000089652 4 6 -0.000023737 0.000006549 0.000495668 5 6 -0.000023340 -0.000006202 0.000494522 6 6 0.000261244 0.000002688 -0.000090541 7 6 0.001972966 -0.000128808 -0.003215955 8 6 0.001974002 0.000127274 -0.003218683 9 1 0.000014050 -0.000001172 0.000007441 10 1 -0.000028808 -0.000001347 0.000090745 11 1 -0.000028704 0.000001391 0.000090502 12 1 0.000014096 0.000001189 0.000007258 13 1 0.000126317 0.000035777 -0.000163192 14 1 0.000126387 -0.000035901 -0.000163285 15 1 0.000249872 -0.000011510 -0.000462034 16 1 0.000249751 0.000011225 -0.000461615 17 16 -0.004462656 -0.000000089 0.005738896 18 8 -0.000641775 0.000001223 0.000525283 19 8 -0.001319518 0.000000402 0.002324182 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738896 RMS 0.001278388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 18 Maximum DWI gradient std dev = 0.004244842 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17524 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707493 -0.744030 -0.698557 2 6 0 0.707541 0.743624 -0.698970 3 6 0 1.858880 1.415673 -0.073784 4 6 0 2.896187 0.728748 0.442406 5 6 0 2.896074 -0.728672 0.442934 6 6 0 1.858693 -1.415809 -0.072825 7 6 0 -0.297865 -1.481156 -1.207559 8 6 0 -0.297848 1.480536 -1.208225 9 1 0 1.837258 2.505866 -0.063628 10 1 0 3.757085 1.229742 0.883572 11 1 0 3.756869 -1.229479 0.884512 12 1 0 1.836909 -2.505991 -0.061899 13 1 0 -1.123915 -1.089795 -1.786738 14 1 0 -1.123976 1.088929 -1.787123 15 1 0 -0.322860 2.560449 -1.143792 16 1 0 -0.322950 -2.561033 -1.142572 17 16 0 -1.884715 0.000158 0.487226 18 8 0 -3.111404 -0.000438 -0.205691 19 8 0 -1.393212 0.001019 1.804200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525935 1.472443 0.000000 4 C 2.874240 2.468427 1.346968 0.000000 5 C 2.468426 2.874244 2.437413 1.457420 0.000000 6 C 1.472444 2.525937 2.831482 2.437413 1.346968 7 C 1.346545 2.493822 3.785315 4.219956 3.673092 8 C 2.493825 1.346546 2.437753 3.673095 4.219960 9 H 3.498761 2.187560 1.090455 2.129683 3.440921 10 H 3.962186 3.469938 2.134077 1.089388 2.184236 11 H 3.469937 3.962190 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921744 3.440921 2.129684 13 H 2.158181 2.810497 4.255426 4.943420 4.611091 14 H 2.810514 2.158186 3.455391 4.611100 4.943443 15 H 3.489905 2.135520 2.686153 4.029071 4.868013 16 H 2.135524 3.489907 4.660137 4.868025 4.029081 17 S 2.946089 2.946115 4.041400 4.836308 4.836228 18 O 3.921712 3.921899 5.169768 6.086288 6.086119 19 O 3.351396 3.351191 4.013000 4.558840 4.558890 6 7 8 9 10 6 C 0.000000 7 C 2.437752 0.000000 8 C 3.785316 2.961692 0.000000 9 H 3.921745 4.665155 2.630605 0.000000 10 H 3.393748 5.307016 4.569573 2.492272 0.000000 11 H 2.134077 4.569570 5.307020 4.305425 2.459221 12 H 1.090455 2.630605 4.665153 5.011858 4.305426 13 H 3.455392 1.082114 2.761099 4.966531 6.027849 14 H 4.255449 2.761103 1.082112 3.707702 5.565716 15 H 4.660125 4.042185 1.082122 2.415749 4.746255 16 H 2.686162 1.082121 4.042180 5.612850 5.926375 17 S 4.041253 2.754030 2.753947 4.520520 5.787821 18 O 5.169410 3.333507 3.333835 5.548964 7.062294 19 O 4.013168 3.530909 3.530368 4.494328 5.374280 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565711 3.707716 0.000000 14 H 6.027877 4.966557 2.178724 0.000000 15 H 5.926361 5.612834 3.792011 1.794723 0.000000 16 H 4.746265 2.415756 1.794724 3.792006 5.121482 17 S 5.787687 4.520266 2.633957 2.633782 3.413898 18 O 7.062030 5.548359 2.763426 2.763606 3.900533 19 O 5.374318 4.494565 3.762610 3.762131 4.048085 16 17 18 19 16 H 0.000000 17 S 3.413950 0.000000 18 O 3.899984 1.408866 0.000000 19 O 4.048832 1.405701 2.644210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080130 0.6663844 0.6356887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3654103500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648592915206E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666624 -0.000040930 -0.000976360 2 6 0.000666900 0.000040679 -0.000976933 3 6 0.000264628 0.000002462 -0.000130386 4 6 -0.000049129 0.000006288 0.000504389 5 6 -0.000048784 -0.000005907 0.000503412 6 6 0.000264814 -0.000002379 -0.000131180 7 6 0.001753910 -0.000009127 -0.002898713 8 6 0.001754793 0.000007640 -0.002900980 9 1 0.000015619 -0.000000671 -0.000000182 10 1 -0.000032279 -0.000001480 0.000092609 11 1 -0.000032188 0.000001530 0.000092405 12 1 0.000015665 0.000000681 -0.000000342 13 1 0.000121560 0.000042905 -0.000163812 14 1 0.000121623 -0.000043030 -0.000163900 15 1 0.000208422 -0.000019021 -0.000400374 16 1 0.000208320 0.000018766 -0.000400032 17 16 -0.003876364 -0.000000026 0.005126599 18 8 -0.000604041 0.000001210 0.000611823 19 8 -0.001420093 0.000000409 0.002211956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126599 RMS 0.001154187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 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 68 Maximum DWI gradient std dev = 0.003854246 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41948 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711135 -0.744139 -0.703766 2 6 0 0.711184 0.743731 -0.704182 3 6 0 1.860339 1.415711 -0.074559 4 6 0 2.895847 0.728802 0.445109 5 6 0 2.895735 -0.728723 0.445632 6 6 0 1.860154 -1.415847 -0.073604 7 6 0 -0.289076 -1.480984 -1.222312 8 6 0 -0.289054 1.480356 -1.222989 9 1 0 1.838339 2.505879 -0.063870 10 1 0 3.755082 1.229703 0.889572 11 1 0 3.754871 -1.229437 0.890500 12 1 0 1.837993 -2.506003 -0.062151 13 1 0 -1.116805 -1.086458 -1.796716 14 1 0 -1.116863 1.085583 -1.797106 15 1 0 -0.310950 2.560677 -1.167353 16 1 0 -0.311046 -2.561273 -1.166113 17 16 0 -1.891903 0.000158 0.496934 18 8 0 -3.113801 -0.000433 -0.203131 19 8 0 -1.399066 0.001021 1.812814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526169 1.472596 0.000000 4 C 2.874445 2.468571 1.346913 0.000000 5 C 2.468569 2.874449 2.437467 1.457525 0.000000 6 C 1.472596 2.526171 2.831559 2.437466 1.346913 7 C 1.346198 2.493659 3.785256 4.219855 3.673003 8 C 2.493662 1.346200 2.437820 3.673007 4.219859 9 H 3.498953 2.187611 1.090442 2.129644 3.440978 10 H 3.962373 3.470092 2.134057 1.089374 2.184260 11 H 3.470091 3.962377 3.393729 2.184260 1.089374 12 H 2.187612 3.498954 3.921798 3.440978 2.129644 13 H 2.157101 2.807983 4.253242 4.941894 4.610486 14 H 2.807998 2.157105 3.455414 4.610495 4.941915 15 H 3.490183 2.135551 2.686939 4.029807 4.868748 16 H 2.135555 3.490185 4.660774 4.868756 4.029814 17 S 2.961666 2.961696 4.050891 4.843155 4.843075 18 O 3.928596 3.928784 5.173400 6.088338 6.088171 19 O 3.367697 3.367498 4.023338 4.565803 4.565855 6 7 8 9 10 6 C 0.000000 7 C 2.437818 0.000000 8 C 3.785257 2.961340 0.000000 9 H 3.921798 4.665078 2.630790 0.000000 10 H 3.393729 5.306891 4.569549 2.492304 0.000000 11 H 2.134057 4.569546 5.306896 4.305403 2.459140 12 H 1.090441 2.630791 4.665076 5.011882 4.305404 13 H 3.455415 1.082002 2.757330 4.963921 6.026278 14 H 4.253262 2.757333 1.082000 3.708715 5.565506 15 H 4.660764 4.042094 1.081974 2.416634 4.747110 16 H 2.686947 1.081974 4.042090 5.613450 5.927119 17 S 4.050742 2.778244 2.778173 4.528559 5.792615 18 O 5.173046 3.348109 3.348439 5.551998 7.063200 19 O 4.023506 3.555334 3.554808 4.503004 5.378409 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 5.565501 3.708727 0.000000 14 H 6.026304 4.963943 2.172041 0.000000 15 H 5.927109 5.613437 3.787756 1.794990 0.000000 16 H 4.747117 2.416641 1.794990 3.787751 5.121951 17 S 5.792482 4.528305 2.653741 2.653573 3.438825 18 O 7.062941 5.551398 2.776140 2.776319 3.917267 19 O 5.378453 4.503245 3.780342 3.779872 4.076424 16 17 18 19 16 H 0.000000 17 S 3.438861 0.000000 18 O 3.916718 1.408235 0.000000 19 O 4.077149 1.405144 2.646574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955235 0.6633505 0.6344986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0570303900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697896845276E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000677991 -0.000031967 -0.000983521 2 6 0.000678205 0.000031621 -0.000983987 3 6 0.000267741 0.000005427 -0.000169442 4 6 -0.000073790 0.000006525 0.000508160 5 6 -0.000073488 -0.000006119 0.000507331 6 6 0.000267945 -0.000005394 -0.000170153 7 6 0.001559401 0.000066157 -0.002601584 8 6 0.001560151 -0.000067580 -0.002603464 9 1 0.000017537 -0.000000279 -0.000007825 10 1 -0.000035542 -0.000001639 0.000093422 11 1 -0.000035463 0.000001694 0.000093252 12 1 0.000017583 0.000000283 -0.000007966 13 1 0.000115205 0.000045519 -0.000159973 14 1 0.000115262 -0.000045642 -0.000160056 15 1 0.000174237 -0.000022378 -0.000345458 16 1 0.000174153 0.000022152 -0.000345179 17 16 -0.003345686 0.000000010 0.004563645 18 8 -0.000568934 0.000001196 0.000675301 19 8 -0.001492509 0.000000415 0.002097495 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563645 RMS 0.001041557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483273 at pt 47 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66371 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715157 -0.744220 -0.709506 2 6 0 0.715208 0.743810 -0.709923 3 6 0 1.861945 1.415773 -0.075639 4 6 0 2.895344 0.728850 0.448095 5 6 0 2.895234 -0.728769 0.448613 6 6 0 1.861761 -1.415909 -0.074688 7 6 0 -0.280475 -1.480471 -1.236867 8 6 0 -0.280450 1.479835 -1.237554 9 1 0 1.839664 2.505916 -0.064659 10 1 0 3.752713 1.229662 0.896219 11 1 0 3.752506 -1.229391 0.897136 12 1 0 1.839321 -2.506040 -0.062949 13 1 0 -1.109351 -1.082837 -1.807293 14 1 0 -1.109406 1.081953 -1.807687 15 1 0 -0.299946 2.560431 -1.189728 16 1 0 -0.300047 -2.561040 -1.188469 17 16 0 -1.898715 0.000158 0.506437 18 8 0 -3.116279 -0.000428 -0.200079 19 8 0 -1.405768 0.001023 1.821786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874576 2.468648 1.346875 0.000000 5 C 2.468646 2.874580 2.437537 1.457619 0.000000 6 C 1.472705 2.526360 2.831682 2.437537 1.346875 7 C 1.345904 2.493286 3.785055 4.219717 3.673013 8 C 2.493289 1.345905 2.438034 3.673017 4.219723 9 H 3.499104 2.187643 1.090426 2.129634 3.441056 10 H 3.962488 3.470185 2.134045 1.089362 2.184279 11 H 3.470184 3.962492 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921899 3.441056 2.129634 13 H 2.156067 2.805329 4.250915 4.940299 4.609900 14 H 2.805342 2.156071 3.455482 4.609908 4.940319 15 H 3.490239 2.135618 2.687976 4.030761 4.869516 16 H 2.135622 3.490241 4.661292 4.869522 4.030767 17 S 2.977406 2.977439 4.060215 4.849474 4.849395 18 O 3.936070 3.936257 5.177241 6.090286 6.090121 19 O 3.385432 3.385236 4.034810 4.573436 4.573491 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785057 2.960305 0.000000 9 H 3.921900 4.664797 2.631236 0.000000 10 H 3.393730 5.306739 4.569680 2.492362 0.000000 11 H 2.134045 4.569676 5.306744 4.305407 2.459053 12 H 1.090425 2.631237 4.664796 5.011956 4.305408 13 H 3.455483 1.081912 2.752992 4.961109 6.024640 14 H 4.250933 2.752994 1.081910 3.709829 5.565351 15 H 4.661285 4.041224 1.081830 2.417992 4.748281 16 H 2.687982 1.081830 4.041220 5.613854 5.927918 17 S 4.060066 2.801798 2.801737 4.536568 5.796745 18 O 5.176890 3.362624 3.362954 5.555310 7.063854 19 O 4.034979 3.580009 3.579496 4.512870 5.382950 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 5.565345 3.709839 0.000000 14 H 6.024663 4.961128 2.164790 0.000000 15 H 5.927911 5.613842 3.782846 1.795270 0.000000 16 H 4.748287 2.417998 1.795271 3.782841 5.121471 17 S 5.796615 4.536314 2.673821 2.673661 3.462374 18 O 7.063600 5.554716 2.789714 2.789891 3.933082 19 O 5.382999 4.513113 3.799056 3.798595 4.103978 16 17 18 19 16 H 0.000000 17 S 3.462396 0.000000 18 O 3.932532 1.407702 0.000000 19 O 4.104683 1.404686 2.648356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831638 0.6602909 0.6333163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7484918528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742693917141E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 0.000675422 -0.000025152 -0.000976637 2 6 0.000675583 0.000024734 -0.000977013 3 6 0.000269709 0.000006232 -0.000204374 4 6 -0.000096351 0.000007090 0.000506110 5 6 -0.000096083 -0.000006667 0.000505406 6 6 0.000269931 -0.000006248 -0.000205016 7 6 0.001389247 0.000106141 -0.002328589 8 6 0.001389879 -0.000107493 -0.002330149 9 1 0.000019558 -0.000000041 -0.000014998 10 1 -0.000038425 -0.000001799 0.000093034 11 1 -0.000038355 0.000001858 0.000092893 12 1 0.000019605 0.000000039 -0.000015122 13 1 0.000107899 0.000044517 -0.000153115 14 1 0.000107951 -0.000044637 -0.000153191 15 1 0.000146778 -0.000022790 -0.000297485 16 1 0.000146710 0.000022590 -0.000297258 17 16 -0.002875876 0.000000023 0.004056807 18 8 -0.000535324 0.000001180 0.000716385 19 8 -0.001537859 0.000000421 0.001982311 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056807 RMS 0.000940863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 = 0.003156916 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90796 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719508 -0.744280 -0.715732 2 6 0 0.719560 0.743867 -0.716152 3 6 0 1.863700 1.415850 -0.077040 4 6 0 2.894669 0.728894 0.451348 5 6 0 2.894562 -0.728811 0.451862 6 6 0 1.863517 -1.415986 -0.076094 7 6 0 -0.272046 -1.479743 -1.251171 8 6 0 -0.272018 1.479098 -1.251867 9 1 0 1.841262 2.505973 -0.066047 10 1 0 3.749971 1.229620 0.903478 11 1 0 3.749769 -1.229344 0.904385 12 1 0 1.840922 -2.506097 -0.064346 13 1 0 -1.101652 -1.079125 -1.818302 14 1 0 -1.101704 1.078232 -1.818702 15 1 0 -0.289697 2.559871 -1.210913 16 1 0 -0.289802 -2.560492 -1.209637 17 16 0 -1.905144 0.000158 0.515718 18 8 0 -3.118830 -0.000422 -0.196572 19 8 0 -1.413287 0.001025 1.831090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526512 1.472780 0.000000 4 C 2.874656 2.468680 1.346849 0.000000 5 C 2.468679 2.874660 2.437618 1.457705 0.000000 6 C 1.472780 2.526514 2.831836 2.437618 1.346848 7 C 1.345652 2.492783 3.784765 4.219565 3.673095 8 C 2.492785 1.345653 2.438341 3.673099 4.219571 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962554 3.470238 2.134038 1.089353 2.184292 11 H 3.470237 3.962558 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.155088 2.802650 4.248553 4.938707 4.609348 14 H 2.802661 2.155091 3.455574 4.609356 4.938725 15 H 3.490145 2.135710 2.689157 4.031845 4.870292 16 H 2.135714 3.490147 4.661720 4.870297 4.031849 17 S 2.993235 2.993271 4.069364 4.855245 4.855167 18 O 3.944070 3.944257 5.181285 6.092116 6.091953 19 O 3.404496 3.404304 4.047385 4.581699 4.581756 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784767 2.958841 0.000000 9 H 3.922034 4.664388 2.631841 0.000000 10 H 3.393744 5.306579 4.569918 2.492434 0.000000 11 H 2.134039 4.569914 5.306585 4.305430 2.458964 12 H 1.090409 2.631841 4.664387 5.012070 4.305431 13 H 3.455574 1.081840 2.748390 4.958232 6.023009 14 H 4.248569 2.748392 1.081839 3.710969 5.565244 15 H 4.661714 4.039853 1.081693 2.419629 4.749646 16 H 2.689163 1.081692 4.039850 5.614115 5.928741 17 S 4.069214 2.824714 2.824663 4.544569 5.800195 18 O 5.180937 3.377091 3.377420 5.558917 7.064244 19 O 4.047555 3.604918 3.604417 4.523934 5.387870 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565238 3.710977 0.000000 14 H 6.023030 4.958248 2.157357 0.000000 15 H 5.928736 5.614106 3.777630 1.795555 0.000000 16 H 4.749650 2.419636 1.795556 3.777625 5.120363 17 S 5.800066 4.544315 2.694086 2.693933 3.484688 18 O 7.063993 5.558329 2.804035 2.804211 3.948161 19 O 5.387924 4.524181 3.818626 3.818173 4.130850 16 17 18 19 16 H 0.000000 17 S 3.484696 0.000000 18 O 3.947613 1.407264 0.000000 19 O 4.131538 1.404325 2.649583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709175 0.6572187 0.6321373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4396704306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783470317100E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661707 -0.000019942 -0.000957331 2 6 0.000661824 0.000019472 -0.000957629 3 6 0.000269935 0.000005246 -0.000233024 4 6 -0.000115663 0.000007869 0.000497692 5 6 -0.000115424 -0.000007438 0.000497094 6 6 0.000270172 -0.000005303 -0.000233602 7 6 0.001241871 0.000120671 -0.002081880 8 6 0.001242397 -0.000121948 -0.002083175 9 1 0.000021438 0.000000029 -0.000021230 10 1 -0.000040769 -0.000001947 0.000091388 11 1 -0.000040708 0.000002008 0.000091270 12 1 0.000021485 -0.000000038 -0.000021340 13 1 0.000100210 0.000041046 -0.000144509 14 1 0.000100256 -0.000041161 -0.000144581 15 1 0.000125078 -0.000021326 -0.000256205 16 1 0.000125023 0.000021151 -0.000256021 17 16 -0.002468377 0.000000021 0.003608778 18 8 -0.000502190 0.000001160 0.000736630 19 8 -0.001558265 0.000000430 0.001867673 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608778 RMS 0.000851763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901303 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15221 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724133 -0.744325 -0.722391 2 6 0 0.724186 0.743908 -0.722813 3 6 0 1.865596 1.415933 -0.078764 4 6 0 2.893824 0.728934 0.454839 5 6 0 2.893717 -0.728847 0.455349 6 6 0 1.865415 -1.416070 -0.077821 7 6 0 -0.263770 -1.478909 -1.265190 8 6 0 -0.263738 1.478256 -1.265895 9 1 0 1.843145 2.506043 -0.068046 10 1 0 3.746868 1.229579 0.911284 11 1 0 3.746670 -1.229297 0.912181 12 1 0 1.842809 -2.506168 -0.066354 13 1 0 -1.093790 -1.075488 -1.829610 14 1 0 -1.093839 1.074585 -1.830016 15 1 0 -0.280048 2.559131 -1.230940 16 1 0 -0.280157 -2.559764 -1.229650 17 16 0 -1.911196 0.000158 0.524773 18 8 0 -3.121439 -0.000416 -0.192667 19 8 0 -1.421573 0.001027 1.840688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526640 1.472832 0.000000 4 C 2.874703 2.468687 1.346831 0.000000 5 C 2.468685 2.874707 2.437703 1.457781 0.000000 6 C 1.472832 2.526642 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784431 4.219415 3.673224 8 C 2.492218 1.345436 2.438694 3.673228 4.219421 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962590 3.470267 2.134035 1.089345 2.184302 11 H 3.470267 3.962594 3.393767 2.184302 1.089345 12 H 2.187672 3.499322 3.922187 3.441243 2.129660 13 H 2.154170 2.800043 4.246246 4.937176 4.608841 14 H 2.800051 2.154172 3.455670 4.608848 4.937192 15 H 3.489961 2.135817 2.690390 4.032981 4.871053 16 H 2.135820 3.489962 4.662077 4.871056 4.032984 17 S 3.009092 3.009132 4.078337 4.860475 4.860398 18 O 3.952522 3.952708 5.185512 6.093816 6.093656 19 O 3.424760 3.424571 4.061002 4.590542 4.590600 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784433 2.957164 0.000000 9 H 3.922188 4.663913 2.632517 0.000000 10 H 3.393767 5.306427 4.570220 2.492511 0.000000 11 H 2.134036 4.570216 5.306433 4.305464 2.458877 12 H 1.090393 2.632517 4.663912 5.012211 4.305464 13 H 3.455670 1.081782 2.743787 4.955407 6.021446 14 H 4.246260 2.743788 1.081780 3.712072 5.565176 15 H 4.662072 4.038218 1.081564 2.421382 4.751093 16 H 2.690395 1.081563 4.038215 5.614279 5.929557 17 S 4.078187 2.847037 2.846995 4.552579 5.802979 18 O 5.185168 3.391536 3.391864 5.562819 7.064364 19 O 4.061173 3.630040 3.629552 4.536161 5.393136 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 5.565171 3.712080 0.000000 14 H 6.021465 4.955421 2.150073 0.000000 15 H 5.929554 5.614271 3.772405 1.795835 0.000000 16 H 4.751096 2.421387 1.795836 3.772401 5.118895 17 S 5.802852 4.552325 2.714459 2.714313 3.505926 18 O 7.064117 5.562239 2.818993 2.819166 3.962675 19 O 5.393195 4.536411 3.838934 3.838490 4.157147 16 17 18 19 16 H 0.000000 17 S 3.505922 0.000000 18 O 3.962130 1.406914 0.000000 19 O 4.157818 1.404053 2.650298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587758 0.6541452 0.6309572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1305821184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820673944861E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 0.000639782 -0.000015944 -0.000927695 2 6 0.000639859 0.000015438 -0.000927930 3 6 0.000267987 0.000003054 -0.000253930 4 6 -0.000130894 0.000008778 0.000482845 5 6 -0.000130676 -0.000008349 0.000482334 6 6 0.000268235 -0.000003143 -0.000254454 7 6 0.001114938 0.000118859 -0.001862035 8 6 0.001115372 -0.000120061 -0.001863111 9 1 0.000022967 -0.000000054 -0.000026172 10 1 -0.000042451 -0.000002078 0.000088528 11 1 -0.000042396 0.000002140 0.000088429 12 1 0.000023015 0.000000042 -0.000026268 13 1 0.000092590 0.000036215 -0.000135174 14 1 0.000092630 -0.000036324 -0.000135239 15 1 0.000108022 -0.000018862 -0.000221108 16 1 0.000107979 0.000018707 -0.000220958 17 16 -0.002121625 0.000000008 0.003218949 18 8 -0.000468762 0.000001137 0.000738246 19 8 -0.001556572 0.000000437 0.001754744 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218949 RMS 0.000773436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745671 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39647 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728982 -0.744359 -0.729418 2 6 0 0.729035 0.743938 -0.729840 3 6 0 1.867623 1.416017 -0.080789 4 6 0 2.892816 0.728969 0.458526 5 6 0 2.892712 -0.728879 0.459032 6 6 0 1.867443 -1.416155 -0.079851 7 6 0 -0.255625 -1.478051 -1.278908 8 6 0 -0.255590 1.477389 -1.279621 9 1 0 1.845307 2.506120 -0.070627 10 1 0 3.743432 1.229542 0.919547 11 1 0 3.743237 -1.229253 0.920435 12 1 0 1.844976 -2.506247 -0.068943 13 1 0 -1.085822 -1.072046 -1.841117 14 1 0 -1.085867 1.071133 -1.841528 15 1 0 -0.270863 2.558315 -1.249876 16 1 0 -0.270975 -2.558960 -1.248573 17 16 0 -1.916898 0.000158 0.533616 18 8 0 -3.124086 -0.000409 -0.188431 19 8 0 -1.430561 0.001029 1.850545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472868 0.000000 4 C 2.874732 2.468682 1.346818 0.000000 5 C 2.468680 2.874736 2.437785 1.457849 0.000000 6 C 1.472868 2.526749 2.832172 2.437785 1.346818 7 C 1.345248 2.491639 3.784085 4.219277 3.673380 8 C 2.491640 1.345249 2.439057 3.673384 4.219282 9 H 3.499401 2.187673 1.090379 2.129681 3.441340 10 H 3.962610 3.470285 2.134035 1.089339 2.184310 11 H 3.470284 3.962614 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922348 3.441339 2.129681 13 H 2.153315 2.797577 4.244060 4.935744 4.608381 14 H 2.797584 2.153317 3.455756 4.608388 4.935758 15 H 3.489732 2.135930 2.691603 4.034106 4.871778 16 H 2.135933 3.489733 4.662378 4.871780 4.034108 17 S 3.024936 3.024978 4.087144 4.865199 4.865121 18 O 3.961345 3.961529 5.189895 6.095380 6.095222 19 O 3.446075 3.445889 4.075568 4.599913 4.599974 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784087 2.955440 0.000000 9 H 3.922348 4.663420 2.633197 0.000000 10 H 3.393794 5.306290 4.570552 2.492583 0.000000 11 H 2.134035 4.570548 5.306296 4.305503 2.458795 12 H 1.090378 2.633197 4.663419 5.012367 4.305504 13 H 3.455755 1.081733 2.739375 4.952719 6.019988 14 H 4.244072 2.739376 1.081731 3.713094 5.565137 15 H 4.662373 4.036500 1.081444 2.423124 4.752536 16 H 2.691607 1.081443 4.036497 5.614379 5.930342 17 S 4.086994 2.868828 2.868795 4.560608 5.805141 18 O 5.189555 3.405970 3.406295 5.566996 7.064219 19 O 4.075741 3.655356 3.654878 4.549472 5.398722 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565132 3.713100 0.000000 14 H 6.020005 4.952731 2.143179 0.000000 15 H 5.930339 5.614371 3.767392 1.796106 0.000000 16 H 4.752538 2.423129 1.796106 3.767389 5.117275 17 S 5.805016 4.560355 2.734898 2.734759 3.526251 18 O 7.063976 5.566423 2.834483 2.834654 3.976760 19 O 5.398785 4.549726 3.859884 3.859447 4.182968 16 17 18 19 16 H 0.000000 17 S 3.526237 0.000000 18 O 3.976219 1.406647 0.000000 19 O 4.183625 1.403861 2.650557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467369 0.6510788 0.6297727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8213692166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854705731376E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 0.000612298 -0.000012876 -0.000889984 2 6 0.000612346 0.000012349 -0.000890169 3 6 0.000263631 0.000000266 -0.000266561 4 6 -0.000141564 0.000009709 0.000462035 5 6 -0.000141364 -0.000009290 0.000461593 6 6 0.000263887 -0.000000381 -0.000267034 7 6 0.001005868 0.000108077 -0.001668367 8 6 0.001006219 -0.000109205 -0.001669260 9 1 0.000024006 -0.000000256 -0.000029643 10 1 -0.000043395 -0.000002187 0.000084592 11 1 -0.000043344 0.000002248 0.000084508 12 1 0.000024054 0.000000241 -0.000029729 13 1 0.000085367 0.000030936 -0.000125831 14 1 0.000085402 -0.000031039 -0.000125891 15 1 0.000094564 -0.000016040 -0.000191551 16 1 0.000094530 0.000015903 -0.000191429 17 16 -0.001831784 -0.000000009 0.002884205 18 8 -0.000434644 0.000001109 0.000723865 19 8 -0.001536076 0.000000445 0.001644652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884205 RMS 0.000704782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712005 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64074 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734006 -0.744385 -0.736743 2 6 0 0.734059 0.743959 -0.737167 3 6 0 1.869763 1.416097 -0.083083 4 6 0 2.891665 0.729001 0.462358 5 6 0 2.891563 -0.728907 0.462861 6 6 0 1.869586 -1.416235 -0.082148 7 6 0 -0.247588 -1.477225 -1.292329 8 6 0 -0.247551 1.476554 -1.293049 9 1 0 1.847725 2.506200 -0.073723 10 1 0 3.739704 1.229508 0.928160 11 1 0 3.739513 -1.229213 0.929041 12 1 0 1.847397 -2.506328 -0.072047 13 1 0 -1.077781 -1.068872 -1.852759 14 1 0 -1.077823 1.067949 -1.853175 15 1 0 -0.262026 2.557496 -1.267814 16 1 0 -0.262142 -2.558152 -1.266500 17 16 0 -1.922290 0.000158 0.542271 18 8 0 -3.126746 -0.000403 -0.183943 19 8 0 -1.440174 0.001032 1.860622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526836 1.472894 0.000000 4 C 2.874753 2.468673 1.346808 0.000000 5 C 2.468672 2.874756 2.437862 1.457908 0.000000 6 C 1.472894 2.526838 2.832332 2.437862 1.346808 7 C 1.345086 2.491083 3.783750 4.219155 3.673546 8 C 2.491084 1.345087 2.439404 3.673550 4.219160 9 H 3.499467 2.187670 1.090366 2.129702 3.441430 10 H 3.962623 3.470299 2.134036 1.089335 2.184317 11 H 3.470298 3.962627 3.393822 2.184317 1.089334 12 H 2.187671 3.499468 3.922504 3.441429 2.129702 13 H 2.152523 2.795294 4.242032 4.934432 4.607967 14 H 2.795300 2.152524 3.455821 4.607973 4.934444 15 H 3.489489 2.136045 2.692750 4.035178 4.872454 16 H 2.136048 3.489491 4.662633 4.872455 4.035180 17 S 3.040745 3.040788 4.095804 4.869472 4.869396 18 O 3.970453 3.970635 5.194395 6.096803 6.096647 19 O 3.468287 3.468104 4.090976 4.609763 4.609826 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783752 2.953779 0.000000 9 H 3.922505 4.662940 2.633839 0.000000 10 H 3.393822 5.306174 4.570887 2.492649 0.000000 11 H 2.134036 4.570883 5.306179 4.305544 2.458722 12 H 1.090365 2.633839 4.662939 5.012528 4.305544 13 H 3.455820 1.081690 2.735278 4.950221 6.018657 14 H 4.242043 2.735279 1.081689 3.714007 5.565114 15 H 4.662629 4.034821 1.081333 2.424775 4.753914 16 H 2.692754 1.081333 4.034819 5.614437 5.931077 17 S 4.095655 2.890164 2.890138 4.568665 5.806753 18 O 5.194061 3.420391 3.420713 5.571405 7.063822 19 O 4.091151 3.680844 3.680375 4.563752 5.404607 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565109 3.714012 0.000000 14 H 6.018672 4.950231 2.136821 0.000000 15 H 5.931075 5.614431 3.762733 1.796363 0.000000 16 H 4.753916 2.424780 1.796363 3.762729 5.115647 17 S 5.806630 4.568413 2.755393 2.755261 3.545823 18 O 7.063584 5.570842 2.850409 2.850578 3.990518 19 O 5.404675 4.564011 3.881395 3.880966 4.208403 16 17 18 19 16 H 0.000000 17 S 3.545799 0.000000 18 O 3.989983 1.406450 0.000000 19 O 4.209047 1.403740 2.650428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348039 0.6480248 0.6285805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5122493119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885917165806E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 0.000581419 -0.000010548 -0.000846428 2 6 0.000581440 0.000010014 -0.000846569 3 6 0.000256866 -0.000002614 -0.000271249 4 6 -0.000147592 0.000010577 0.000436173 5 6 -0.000147406 -0.000010175 0.000435791 6 6 0.000257130 0.000002481 -0.000271681 7 6 0.000912169 0.000093593 -0.001499233 8 6 0.000912446 -0.000094651 -0.001499975 9 1 0.000024494 -0.000000528 -0.000031646 10 1 -0.000043580 -0.000002271 0.000079784 11 1 -0.000043534 0.000002331 0.000079713 12 1 0.000024541 0.000000511 -0.000031723 13 1 0.000078753 0.000025831 -0.000116936 14 1 0.000078783 -0.000025929 -0.000116990 15 1 0.000083828 -0.000013284 -0.000166839 16 1 0.000083804 0.000013162 -0.000166740 17 16 -0.001593473 -0.000000033 0.002599698 18 8 -0.000399771 0.000001079 0.000696391 19 8 -0.001500316 0.000000454 0.001538459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599698 RMS 0.000644597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002803226 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88502 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739166 -0.744406 -0.744300 2 6 0 0.739220 0.743975 -0.744725 3 6 0 1.871997 1.416169 -0.085600 4 6 0 2.890396 0.729028 0.466279 5 6 0 2.890295 -0.728932 0.466779 6 6 0 1.871822 -1.416309 -0.084669 7 6 0 -0.239636 -1.476462 -1.305473 8 6 0 -0.239597 1.475782 -1.306199 9 1 0 1.850359 2.506277 -0.077243 10 1 0 3.735738 1.229479 0.937009 11 1 0 3.735551 -1.229177 0.937882 12 1 0 1.850037 -2.506407 -0.075576 13 1 0 -1.069680 -1.065998 -1.864505 14 1 0 -1.069719 1.065064 -1.864926 15 1 0 -0.253446 2.556715 -1.284866 16 1 0 -0.253564 -2.557382 -1.283542 17 16 0 -1.927421 0.000158 0.550775 18 8 0 -3.129390 -0.000395 -0.179283 19 8 0 -1.450335 0.001035 1.870886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472914 0.000000 4 C 2.874770 2.468667 1.346800 0.000000 5 C 2.468666 2.874773 2.437932 1.457960 0.000000 6 C 1.472914 2.526913 2.832478 2.437931 1.346800 7 C 1.344944 2.490569 3.783438 4.219051 3.673710 8 C 2.490570 1.344944 2.439722 3.673714 4.219056 9 H 3.499522 2.187664 1.090355 2.129720 3.441512 10 H 3.962634 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962637 3.393848 2.184322 1.089330 12 H 2.187664 3.499523 3.922651 3.441511 2.129720 13 H 2.151790 2.793210 4.240179 4.933242 4.607591 14 H 2.793215 2.151792 3.455860 4.607597 4.933253 15 H 3.489253 2.136156 2.693807 4.036173 4.873073 16 H 2.136159 3.489255 4.662851 4.873074 4.036174 17 S 3.056515 3.056560 4.104344 4.873372 4.873296 18 O 3.979764 3.979944 5.198972 6.098085 6.097932 19 O 3.491246 3.491065 4.107108 4.620048 4.620113 6 7 8 9 10 6 C 0.000000 7 C 2.439720 0.000000 8 C 3.783439 2.952244 0.000000 9 H 3.922651 4.662493 2.634420 0.000000 10 H 3.393848 5.306076 4.571207 2.492704 0.000000 11 H 2.134037 4.571203 5.306081 4.305583 2.458656 12 H 1.090354 2.634419 4.662492 5.012685 4.305583 13 H 3.455860 1.081652 2.731554 4.947936 6.017452 14 H 4.240188 2.731553 1.081651 3.714803 5.565096 15 H 4.662848 4.033253 1.081232 2.426292 4.755195 16 H 2.693810 1.081232 4.033252 5.614472 5.931753 17 S 4.104195 2.911131 2.911111 4.576752 5.807907 18 O 5.198643 3.434786 3.435105 5.575995 7.063192 19 O 4.107285 3.706488 3.706027 4.578867 5.410782 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565091 3.714807 0.000000 14 H 6.017466 4.947945 2.131062 0.000000 15 H 5.931752 5.614466 3.758492 1.796606 0.000000 16 H 4.755196 2.426296 1.796606 3.758489 5.114097 17 S 5.807785 4.576502 2.775966 2.775840 3.564794 18 O 7.062958 5.575441 2.866686 2.866852 4.004020 19 O 5.410853 4.579131 3.903410 3.902989 4.233534 16 17 18 19 16 H 0.000000 17 S 3.564762 0.000000 18 O 4.003492 1.406313 0.000000 19 O 4.234168 1.403675 2.649985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229823 0.6449854 0.6273780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2034520117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914612845787E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-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 0.000548821 -0.000008810 -0.000799089 2 6 0.000548820 0.000008276 -0.000799195 3 6 0.000247888 -0.000005244 -0.000269022 4 6 -0.000149225 0.000011286 0.000406482 5 6 -0.000149052 -0.000010904 0.000406150 6 6 0.000248154 0.000005100 -0.000269415 7 6 0.000831581 0.000078673 -0.001352372 8 6 0.000831793 -0.000079666 -0.001352987 9 1 0.000024440 -0.000000817 -0.000032326 10 1 -0.000043042 -0.000002328 0.000074347 11 1 -0.000042999 0.000002385 0.000074287 12 1 0.000024487 0.000000799 -0.000032394 13 1 0.000072842 0.000021254 -0.000108735 14 1 0.000072868 -0.000021347 -0.000108783 15 1 0.000075143 -0.000010823 -0.000146275 16 1 0.000075127 0.000010714 -0.000146196 17 16 -0.001400367 -0.000000058 0.002359565 18 8 -0.000364397 0.000001047 0.000658825 19 8 -0.001452881 0.000000463 0.001437132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359565 RMS 0.000591717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002994762 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12930 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744428 -0.744423 -0.752025 2 6 0 0.744481 0.743986 -0.752451 3 6 0 1.874305 1.416233 -0.088292 4 6 0 2.889038 0.729053 0.470234 5 6 0 2.888938 -0.728952 0.470731 6 6 0 1.874133 -1.416374 -0.087364 7 6 0 -0.231745 -1.475777 -1.318367 8 6 0 -0.231704 1.475087 -1.319100 9 1 0 1.853166 2.506349 -0.081086 10 1 0 3.731592 1.229454 0.945979 11 1 0 3.731408 -1.229144 0.946845 12 1 0 1.852849 -2.506482 -0.079426 13 1 0 -1.061515 -1.063422 -1.876346 14 1 0 -1.061552 1.062479 -1.876772 15 1 0 -0.245049 2.555995 -1.301151 16 1 0 -0.245168 -2.556674 -1.299818 17 16 0 -1.932349 0.000158 0.559171 18 8 0 -3.131991 -0.000388 -0.174534 19 8 0 -1.460967 0.001039 1.881309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488409 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874787 2.468664 1.346792 0.000000 5 C 2.468663 2.874790 2.437992 1.458006 0.000000 6 C 1.472931 2.526975 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218964 3.673865 8 C 2.490106 1.344819 2.440005 3.673868 4.218968 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962645 3.470328 2.134038 1.089327 2.184327 11 H 3.470327 3.962648 3.393871 2.184327 1.089327 12 H 2.187656 3.499569 3.922783 3.441584 2.129733 13 H 2.151113 2.791324 4.238498 4.932167 4.607247 14 H 2.791328 2.151114 3.455874 4.607252 4.932177 15 H 3.489035 2.136263 2.694763 4.037081 4.873636 16 H 2.136266 3.489036 4.663041 4.873636 4.037082 17 S 3.072258 3.072304 4.112796 4.876984 4.876908 18 O 3.989199 3.989376 5.203581 6.099229 6.099079 19 O 3.514815 3.514635 4.123850 4.630732 4.630798 6 7 8 9 10 6 C 0.000000 7 C 2.440003 0.000000 8 C 3.783155 2.950864 0.000000 9 H 3.922784 4.662086 2.634931 0.000000 10 H 3.393871 5.305995 4.571502 2.492751 0.000000 11 H 2.134038 4.571498 5.305999 4.305618 2.458598 12 H 1.090345 2.634930 4.662085 5.012831 4.305618 13 H 3.455873 1.081617 2.728212 4.945866 6.016367 14 H 4.238506 2.728211 1.081616 3.715486 5.565073 15 H 4.663038 4.031831 1.081140 2.427660 4.756362 16 H 2.694766 1.081139 4.031830 5.614492 5.932368 17 S 4.112648 2.931823 2.931810 4.584872 5.808702 18 O 5.203257 3.449139 3.449452 5.580703 7.062353 19 O 4.124030 3.732278 3.731825 4.594676 5.417242 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565069 3.715489 0.000000 14 H 6.016379 4.945873 2.125901 0.000000 15 H 5.932367 5.614487 3.754684 1.796833 0.000000 16 H 4.756363 2.427663 1.796833 3.754680 5.112669 17 S 5.808582 4.584623 2.796658 2.796539 3.583306 18 O 7.062123 5.580159 2.883241 2.883403 4.017311 19 O 5.417318 4.594944 3.925890 3.925475 4.258439 16 17 18 19 16 H 0.000000 17 S 3.583268 0.000000 18 O 4.016791 1.406223 0.000000 19 O 4.259064 1.403656 2.649304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112775 0.6419604 0.6261625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8951698232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941056585015E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515747 -0.000007543 -0.000749831 2 6 0.000515729 0.000007018 -0.000749910 3 6 0.000237065 -0.000007433 -0.000261299 4 6 -0.000146976 0.000011766 0.000374318 5 6 -0.000146813 -0.000011410 0.000374025 6 6 0.000237333 0.000007285 -0.000261659 7 6 0.000762132 0.000065036 -0.001225213 8 6 0.000762286 -0.000065969 -0.001225718 9 1 0.000023904 -0.000001082 -0.000031917 10 1 -0.000041865 -0.000002353 0.000068536 11 1 -0.000041825 0.000002406 0.000068484 12 1 0.000023950 0.000001064 -0.000031979 13 1 0.000067652 0.000017342 -0.000101321 14 1 0.000067673 -0.000017430 -0.000101364 15 1 0.000068018 -0.000008749 -0.000129195 16 1 0.000068007 0.000008650 -0.000129130 17 16 -0.001245732 -0.000000087 0.002157520 18 8 -0.000329003 0.000001014 0.000614162 19 8 -0.001397284 0.000000473 0.001341491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157520 RMS 0.000545104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003245666 at pt 72 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37359 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749764 -0.744436 -0.759860 2 6 0 0.749817 0.743994 -0.760286 3 6 0 1.876666 1.416287 -0.091109 4 6 0 2.887620 0.729075 0.474170 5 6 0 2.887523 -0.728971 0.474663 6 6 0 1.876496 -1.416430 -0.090185 7 6 0 -0.223892 -1.475172 -1.331048 8 6 0 -0.223850 1.474472 -1.331786 9 1 0 1.856098 2.506414 -0.085145 10 1 0 3.727326 1.229433 0.954962 11 1 0 3.727146 -1.229115 0.955821 12 1 0 1.855786 -2.506549 -0.083493 13 1 0 -1.053274 -1.061128 -1.888291 14 1 0 -1.053309 1.060174 -1.888721 15 1 0 -0.236777 2.555345 -1.316787 16 1 0 -0.236896 -2.556035 -1.315446 17 16 0 -1.937132 0.000157 0.567501 18 8 0 -3.134521 -0.000379 -0.169772 19 8 0 -1.471999 0.001043 1.891865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874803 2.468665 1.346785 0.000000 5 C 2.468664 2.874806 2.438044 1.458045 0.000000 6 C 1.472945 2.527028 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782899 4.218888 3.674005 8 C 2.489694 1.344707 2.440252 3.674008 4.218892 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962657 3.470344 2.134038 1.089323 2.184330 11 H 3.470343 3.962659 3.393890 2.184330 1.089323 12 H 2.187647 3.499607 3.922900 3.441647 2.129743 13 H 2.150487 2.789623 4.236980 4.931196 4.606925 14 H 2.789626 2.150488 3.455862 4.606930 4.931204 15 H 3.488837 2.136364 2.695622 4.037901 4.874143 16 H 2.136367 3.488838 4.663206 4.874143 4.037901 17 S 3.087996 3.088043 4.121195 4.880396 4.880322 18 O 3.998686 3.998860 5.208179 6.100242 6.100094 19 O 3.538872 3.538693 4.141094 4.641785 4.641854 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782900 2.949643 0.000000 9 H 3.922900 4.661722 2.635375 0.000000 10 H 3.393890 5.305925 4.571766 2.492789 0.000000 11 H 2.134038 4.571763 5.305930 4.305648 2.458548 12 H 1.090337 2.635374 4.661721 5.012963 4.305649 13 H 3.455861 1.081585 2.725236 4.944000 6.015387 14 H 4.236986 2.725235 1.081583 3.716066 5.565038 15 H 4.663203 4.030562 1.081054 2.428880 4.757414 16 H 2.695624 1.081054 4.030561 5.614504 5.932923 17 S 4.121048 2.952335 2.952326 4.593024 5.809245 18 O 5.207862 3.463428 3.463736 5.585468 7.061331 19 O 4.141277 3.758211 3.757764 4.611039 5.423994 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 5.565034 3.716069 0.000000 14 H 6.015398 4.944006 2.121302 0.000000 15 H 5.932922 5.614499 3.751288 1.797045 0.000000 16 H 4.757415 2.428883 1.797045 3.751285 5.111380 17 S 5.809126 4.592777 2.817525 2.817411 3.601490 18 O 7.061106 5.584934 2.900014 2.900173 4.030421 19 O 5.424074 4.611314 3.948812 3.948403 4.283185 16 17 18 19 16 H 0.000000 17 S 3.601446 0.000000 18 O 4.029910 1.406169 0.000000 19 O 4.283803 1.403670 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996941 0.6389481 0.6249312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5875363208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965479139228E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 0.000483116 -0.000006651 -0.000700266 2 6 0.000483088 0.000006144 -0.000700329 3 6 0.000224909 -0.000009114 -0.000249667 4 6 -0.000141546 0.000011986 0.000341035 5 6 -0.000141388 -0.000011659 0.000340772 6 6 0.000225169 0.000008961 -0.000249989 7 6 0.000702124 0.000053363 -0.001115139 8 6 0.000702222 -0.000054240 -0.001115545 9 1 0.000022984 -0.000001292 -0.000030695 10 1 -0.000040161 -0.000002347 0.000062586 11 1 -0.000040125 0.000002396 0.000062541 12 1 0.000023025 0.000001275 -0.000030746 13 1 0.000063139 0.000014097 -0.000094690 14 1 0.000063156 -0.000014177 -0.000094724 15 1 0.000062095 -0.000007061 -0.000114987 16 1 0.000062089 0.000006970 -0.000114937 17 16 -0.001122900 -0.000000115 0.001987368 18 8 -0.000294180 0.000000977 0.000565263 19 8 -0.001336816 0.000000486 0.001252148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987368 RMS 0.000503892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003514204 at pt 72 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61789 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755150 -0.744447 -0.767755 2 6 0 0.755203 0.743999 -0.768182 3 6 0 1.879062 1.416334 -0.094007 4 6 0 2.886174 0.729094 0.478038 5 6 0 2.886079 -0.728986 0.478529 6 6 0 1.878895 -1.416478 -0.093087 7 6 0 -0.216056 -1.474642 -1.343550 8 6 0 -0.216013 1.473932 -1.344292 9 1 0 1.859109 2.506471 -0.089326 10 1 0 3.722996 1.229414 0.963862 11 1 0 3.722820 -1.229089 0.964715 12 1 0 1.858803 -2.506609 -0.087681 13 1 0 -1.044938 -1.059088 -1.900353 14 1 0 -1.044972 1.058123 -1.900787 15 1 0 -0.228582 2.554764 -1.331881 16 1 0 -0.228701 -2.555465 -1.330533 17 16 0 -1.941825 0.000157 0.575809 18 8 0 -3.136955 -0.000371 -0.165065 19 8 0 -1.483372 0.001047 1.902537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874820 2.468669 1.346777 0.000000 5 C 2.468667 2.874822 2.438089 1.458080 0.000000 6 C 1.472958 2.527073 2.832812 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218823 3.674128 8 C 2.489329 1.344606 2.440465 3.674131 4.218827 9 H 3.499637 2.187638 1.090330 2.129749 3.441701 10 H 3.962668 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962671 3.393906 2.184333 1.089319 12 H 2.187639 3.499638 3.923000 3.441701 2.129749 13 H 2.149906 2.788090 4.235608 4.930313 4.606619 14 H 2.788093 2.149907 3.455828 4.606623 4.930321 15 H 3.488662 2.136459 2.696390 4.038636 4.874598 16 H 2.136462 3.488663 4.663352 4.874598 4.038637 17 S 3.103752 3.103800 4.129575 4.883696 4.883623 18 O 4.008163 4.008333 5.212728 6.101130 6.100986 19 O 3.563314 3.563136 4.158748 4.653191 4.653262 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782674 2.948574 0.000000 9 H 3.923000 4.661400 2.635756 0.000000 10 H 3.393906 5.305865 4.571997 2.492820 0.000000 11 H 2.134039 4.571994 5.305869 4.305674 2.458503 12 H 1.090329 2.635755 4.661399 5.013080 4.305674 13 H 3.455827 1.081554 2.722593 4.942320 6.014497 14 H 4.235614 2.722593 1.081553 3.716556 5.564987 15 H 4.663349 4.029442 1.080976 2.429965 4.758356 16 H 2.696392 1.080976 4.029440 5.614512 5.933420 17 S 4.129428 2.972751 2.972748 4.601208 5.809635 18 O 5.212417 3.477636 3.477937 5.590228 7.060155 19 O 4.158934 3.784288 3.783846 4.627834 5.431047 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564983 3.716559 0.000000 14 H 6.014506 4.942325 2.117211 0.000000 15 H 5.933420 5.614508 3.748270 1.797243 0.000000 16 H 4.758357 2.429968 1.797242 3.748267 5.110229 17 S 5.809518 4.600964 2.838624 2.838515 3.619461 18 O 7.059934 5.589706 2.916957 2.917111 4.043366 19 O 5.431131 4.628114 3.972164 3.971761 4.307833 16 17 18 19 16 H 0.000000 17 S 3.619411 0.000000 18 O 4.042865 1.406140 0.000000 19 O 4.308445 1.403705 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882362 0.6359455 0.6236813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2806309924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988085697446E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 0.000451647 -0.000006034 -0.000651776 2 6 0.000451602 0.000005544 -0.000651815 3 6 0.000211919 -0.000010291 -0.000235568 4 6 -0.000133665 0.000011927 0.000307807 5 6 -0.000133523 -0.000011631 0.000307585 6 6 0.000212166 0.000010143 -0.000235865 7 6 0.000650083 0.000043739 -0.001019665 8 6 0.000650139 -0.000044562 -0.001019989 9 1 0.000021787 -0.000001434 -0.000028926 10 1 -0.000038071 -0.000002312 0.000056715 11 1 -0.000038038 0.000002357 0.000056678 12 1 0.000021833 0.000001417 -0.000028974 13 1 0.000059239 0.000011441 -0.000088784 14 1 0.000059253 -0.000011521 -0.000088816 15 1 0.000057117 -0.000005713 -0.000103124 16 1 0.000057119 0.000005631 -0.000103084 17 16 -0.001025588 -0.000000147 0.001843353 18 8 -0.000260598 0.000000946 0.000514709 19 8 -0.001274419 0.000000498 0.001169539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843353 RMS 0.000467374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003768246 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86219 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760570 -0.744457 -0.775669 2 6 0 0.760622 0.744002 -0.776096 3 6 0 1.881477 1.416372 -0.096948 4 6 0 2.884729 0.729111 0.481799 5 6 0 2.884635 -0.729000 0.482287 6 6 0 1.881313 -1.416518 -0.096031 7 6 0 -0.208219 -1.474181 -1.355903 8 6 0 -0.208176 1.473461 -1.356648 9 1 0 1.862159 2.506519 -0.093544 10 1 0 3.718658 1.229398 0.972598 11 1 0 3.718485 -1.229065 0.973445 12 1 0 1.861858 -2.506660 -0.091906 13 1 0 -1.036490 -1.057275 -1.912549 14 1 0 -1.036522 1.056298 -1.912988 15 1 0 -0.220428 2.554247 -1.346525 16 1 0 -0.220547 -2.554960 -1.345172 17 16 0 -1.946477 0.000156 0.584130 18 8 0 -3.139273 -0.000362 -0.160470 19 8 0 -1.495035 0.001052 1.913312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874836 2.468674 1.346770 0.000000 5 C 2.468673 2.874838 2.438126 1.458111 0.000000 6 C 1.472970 2.527110 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782472 4.218764 3.674233 8 C 2.489009 1.344516 2.440647 3.674236 4.218768 9 H 3.499662 2.187631 1.090323 2.129753 3.441747 10 H 3.962679 3.470377 2.134038 1.089315 2.184335 11 H 3.470376 3.962681 3.393917 2.184335 1.089315 12 H 2.187631 3.499663 3.923084 3.441746 2.129752 13 H 2.149367 2.786707 4.234369 4.929507 4.606325 14 H 2.786710 2.149367 3.455774 4.606329 4.929514 15 H 3.488507 2.136548 2.697075 4.039293 4.875006 16 H 2.136550 3.488508 4.663481 4.875007 4.039294 17 S 3.119551 3.119600 4.137966 4.886962 4.886888 18 O 4.017576 4.017743 5.217193 6.101905 6.101763 19 O 3.588057 3.587879 4.176734 4.664936 4.665010 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947642 0.000000 9 H 3.923085 4.661115 2.636082 0.000000 10 H 3.393917 5.305810 4.572197 2.492846 0.000000 11 H 2.134038 4.572194 5.305813 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 3.455774 1.081526 2.720250 4.940808 6.013683 14 H 4.234373 2.720249 1.081525 3.716970 5.564917 15 H 4.663479 4.028458 1.080903 2.430928 4.759197 16 H 2.697077 1.080903 4.028457 5.614518 5.933866 17 S 4.137821 2.993148 2.993148 4.609425 5.809965 18 O 5.216889 3.491744 3.492038 5.594931 7.058850 19 O 4.176924 3.810508 3.810070 4.644952 5.438416 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564914 3.716972 0.000000 14 H 6.013691 4.940812 2.113574 0.000000 15 H 5.933865 5.614514 3.745589 1.797426 0.000000 16 H 4.759198 2.430931 1.797426 3.745586 5.109208 17 S 5.809849 4.609182 2.860007 2.859904 3.637314 18 O 7.058635 5.594421 2.934031 2.934180 4.056157 19 O 5.438504 4.645239 3.995940 3.995541 4.332432 16 17 18 19 16 H 0.000000 17 S 3.637259 0.000000 18 O 4.055669 1.406127 0.000000 19 O 4.333040 1.403754 2.646525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769076 0.6329495 0.6224101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9744976906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100906185992E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 0.000421817 -0.000005641 -0.000605437 2 6 0.000421760 0.000005171 -0.000605441 3 6 0.000198665 -0.000011023 -0.000220309 4 6 -0.000124137 0.000011646 0.000275666 5 6 -0.000124003 -0.000011377 0.000275469 6 6 0.000198921 0.000010880 -0.000220582 7 6 0.000604793 0.000035970 -0.000936585 8 6 0.000604816 -0.000036748 -0.000936856 9 1 0.000020425 -0.000001509 -0.000026850 10 1 -0.000035728 -0.000002249 0.000051088 11 1 -0.000035695 0.000002293 0.000051052 12 1 0.000020470 0.000001493 -0.000026901 13 1 0.000055872 0.000009289 -0.000083515 14 1 0.000055882 -0.000009368 -0.000083544 15 1 0.000052890 -0.000004647 -0.000093155 16 1 0.000052897 0.000004573 -0.000093124 17 16 -0.000948278 -0.000000185 0.001720476 18 8 -0.000228761 0.000000918 0.000464778 19 8 -0.001212606 0.000000514 0.001093769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720476 RMS 0.000434989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.003989589 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10649 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766007 -0.744464 -0.783569 2 6 0 0.766059 0.744003 -0.783996 3 6 0 1.883899 1.416403 -0.099900 4 6 0 2.883309 0.729127 0.485420 5 6 0 2.883217 -0.729012 0.485905 6 6 0 1.883739 -1.416552 -0.098988 7 6 0 -0.200368 -1.473782 -1.368132 8 6 0 -0.200325 1.473052 -1.368880 9 1 0 1.865213 2.506559 -0.097733 10 1 0 3.714355 1.229384 0.981105 11 1 0 3.714187 -1.229043 0.981946 12 1 0 1.864918 -2.506702 -0.096102 13 1 0 -1.027915 -1.055663 -1.924893 14 1 0 -1.027945 1.054674 -1.925335 15 1 0 -0.212289 2.553791 -1.360794 16 1 0 -0.212407 -2.554515 -1.359437 17 16 0 -1.951126 0.000155 0.592491 18 8 0 -3.141459 -0.000353 -0.156031 19 8 0 -1.506951 0.001058 1.924176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874851 2.468681 1.346762 0.000000 5 C 2.468680 2.874853 2.438157 1.458138 0.000000 6 C 1.472982 2.527141 2.832955 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218711 3.674321 8 C 2.488728 1.344433 2.440802 3.674323 4.218714 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962689 3.470393 2.134038 1.089311 2.184337 11 H 3.470392 3.962691 3.393926 2.184336 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129753 13 H 2.148865 2.785459 4.233246 4.928768 4.606040 14 H 2.785461 2.148866 3.455706 4.606043 4.928773 15 H 3.488372 2.136631 2.697686 4.039880 4.875372 16 H 2.136633 3.488373 4.663596 4.875372 4.039881 17 S 3.135412 3.135461 4.146394 4.890258 4.890185 18 O 4.026884 4.027046 5.221550 6.102576 6.102438 19 O 3.613035 3.612857 4.194992 4.677016 4.677093 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946834 0.000000 9 H 3.923154 4.660864 2.636361 0.000000 10 H 3.393926 5.305759 4.572366 2.492868 0.000000 11 H 2.134038 4.572363 5.305762 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718171 4.939446 6.012935 14 H 4.233250 2.718170 1.081498 3.717320 5.564830 15 H 4.663594 4.027597 1.080835 2.431783 4.759946 16 H 2.697688 1.080835 4.027596 5.614523 5.934264 17 S 4.146249 3.013583 3.013587 4.617673 5.810310 18 O 5.221253 3.505738 3.506023 5.599533 7.057445 19 O 4.195185 3.836874 3.836438 4.662310 5.446118 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564827 3.717321 0.000000 14 H 6.012942 4.939449 2.110337 0.000000 15 H 5.934263 5.614520 3.743208 1.797596 0.000000 16 H 4.759946 2.431786 1.797596 3.743206 5.108306 17 S 5.810195 4.617433 2.881717 2.881618 3.655124 18 O 7.057234 5.599035 2.951207 2.951349 4.068801 19 O 5.446211 4.662605 4.020132 4.019738 4.357020 16 17 18 19 16 H 0.000000 17 S 3.655065 0.000000 18 O 4.068326 1.406122 0.000000 19 O 4.357626 1.403808 2.645540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657133 0.6299573 0.6211149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6691701911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102857761863E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-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 0.000393985 -0.000005412 -0.000561969 2 6 0.000393921 0.000004963 -0.000561973 3 6 0.000185667 -0.000011390 -0.000204973 4 6 -0.000113686 0.000011182 0.000245411 5 6 -0.000113553 -0.000010937 0.000245224 6 6 0.000185923 0.000011253 -0.000205233 7 6 0.000565231 0.000029777 -0.000864054 8 6 0.000565217 -0.000030517 -0.000864263 9 1 0.000018994 -0.000001523 -0.000024669 10 1 -0.000033253 -0.000002168 0.000045820 11 1 -0.000033223 0.000002207 0.000045790 12 1 0.000019035 0.000001509 -0.000024712 13 1 0.000052954 0.000007549 -0.000078786 14 1 0.000052961 -0.000007622 -0.000078809 15 1 0.000049263 -0.000003807 -0.000084705 16 1 0.000049272 0.000003737 -0.000084682 17 16 -0.000886182 -0.000000224 0.001614503 18 8 -0.000199197 0.000000892 0.000417232 19 8 -0.001153328 0.000000531 0.001024849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614503 RMS 0.000406270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004163665 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35078 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771452 -0.744470 -0.791428 2 6 0 0.771503 0.744002 -0.791856 3 6 0 1.886320 1.416429 -0.102844 4 6 0 2.881935 0.729141 0.488877 5 6 0 2.881845 -0.729022 0.489360 6 6 0 1.886162 -1.416579 -0.101934 7 6 0 -0.192493 -1.473437 -1.380253 8 6 0 -0.192451 1.472697 -1.381004 9 1 0 1.868246 2.506590 -0.101845 10 1 0 3.710127 1.229371 0.989334 11 1 0 3.709962 -1.229023 0.990171 12 1 0 1.867958 -2.506737 -0.100222 13 1 0 -1.019202 -1.054228 -1.937390 14 1 0 -1.019232 1.053227 -1.937835 15 1 0 -0.204146 2.553388 -1.374745 16 1 0 -0.204262 -2.554123 -1.373384 17 16 0 -1.955802 0.000153 0.600912 18 8 0 -3.143504 -0.000344 -0.151777 19 8 0 -1.519092 0.001064 1.935120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874865 2.468688 1.346755 0.000000 5 C 2.468688 2.874867 2.438182 1.458163 0.000000 6 C 1.472994 2.527166 2.833007 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218662 3.674393 8 C 2.488481 1.344358 2.440932 3.674396 4.218664 9 H 3.499696 2.187619 1.090312 2.129753 3.441816 10 H 3.962698 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962700 3.393930 2.184337 1.089307 12 H 2.187619 3.499697 3.923209 3.441815 2.129752 13 H 2.148399 2.784331 4.232229 4.928087 4.605762 14 H 2.784333 2.148399 3.455624 4.605765 4.928092 15 H 3.488254 2.136709 2.698232 4.040403 4.875699 16 H 2.136711 3.488255 4.663699 4.875700 4.040404 17 S 3.151348 3.151397 4.154878 4.893636 4.893565 18 O 4.036057 4.036214 5.225779 6.103155 6.103021 19 O 3.638197 3.638019 4.213477 4.689430 4.689509 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946135 0.000000 9 H 3.923210 4.660643 2.636599 0.000000 10 H 3.393930 5.305710 4.572508 2.492887 0.000000 11 H 2.134037 4.572505 5.305713 4.305720 2.458394 12 H 1.090312 2.636597 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716327 4.938218 6.012245 14 H 4.232232 2.716326 1.081472 3.717613 5.564726 15 H 4.663697 4.026846 1.080772 2.432544 4.760611 16 H 2.698234 1.080772 4.026845 5.614527 5.934619 17 S 4.154734 3.034097 3.034104 4.625952 5.810732 18 O 5.225490 3.519605 3.519881 5.604002 7.055961 19 O 4.213675 3.863382 3.862948 4.679845 5.454171 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564724 3.717615 0.000000 14 H 6.012251 4.938221 2.107455 0.000000 15 H 5.934618 5.614524 3.741093 1.797754 0.000000 16 H 4.760612 2.432546 1.797753 3.741090 5.107511 17 S 5.810618 4.625714 2.903776 2.903682 3.672945 18 O 7.055756 5.603518 2.968458 2.968593 4.081301 19 O 5.454269 4.680148 4.044733 4.044341 4.381626 16 17 18 19 16 H 0.000000 17 S 3.672883 0.000000 18 O 4.080840 1.406121 0.000000 19 O 4.382232 1.403862 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546595 0.6269667 0.6197933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3646889179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104678948244E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 0.000368400 -0.000005296 -0.000521945 2 6 0.000368329 0.000004867 -0.000521937 3 6 0.000173294 -0.000011474 -0.000190250 4 6 -0.000102904 0.000010590 0.000217514 5 6 -0.000102777 -0.000010369 0.000217346 6 6 0.000173545 0.000011343 -0.000190495 7 6 0.000530517 0.000024874 -0.000800470 8 6 0.000530473 -0.000025574 -0.000800625 9 1 0.000017574 -0.000001494 -0.000022523 10 1 -0.000030765 -0.000002072 0.000041003 11 1 -0.000030736 0.000002107 0.000040976 12 1 0.000017614 0.000001481 -0.000022562 13 1 0.000050418 0.000006137 -0.000074516 14 1 0.000050423 -0.000006207 -0.000074536 15 1 0.000046124 -0.000003140 -0.000077491 16 1 0.000046136 0.000003075 -0.000077475 17 16 -0.000835509 -0.000000269 0.001522117 18 8 -0.000172193 0.000000869 0.000373348 19 8 -0.001097963 0.000000552 0.000962522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522117 RMS 0.000380820 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004292298 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59508 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776896 -0.744475 -0.799230 2 6 0 0.776946 0.744000 -0.799657 3 6 0 1.888733 1.416448 -0.105762 4 6 0 2.880625 0.729153 0.492155 5 6 0 2.880537 -0.729031 0.492636 6 6 0 1.888579 -1.416600 -0.104857 7 6 0 -0.184589 -1.473141 -1.392278 8 6 0 -0.184547 1.472390 -1.393031 9 1 0 1.871240 2.506614 -0.105850 10 1 0 3.706001 1.229360 0.997256 11 1 0 3.705840 -1.229004 0.998087 12 1 0 1.870959 -2.506764 -0.104234 13 1 0 -1.010347 -1.052950 -1.950039 14 1 0 -1.010376 1.051937 -1.950487 15 1 0 -0.195987 2.553032 -1.388417 16 1 0 -0.196100 -2.553779 -1.387053 17 16 0 -1.960527 0.000152 0.609403 18 8 0 -3.145401 -0.000334 -0.147726 19 8 0 -1.531440 0.001070 1.946136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874879 2.468697 1.346747 0.000000 5 C 2.468696 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527186 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218616 3.674452 8 C 2.488265 1.344290 2.441042 3.674454 4.218618 9 H 3.499706 2.187614 1.090307 2.129750 3.441841 10 H 3.962706 3.470423 2.134037 1.089302 2.184337 11 H 3.470422 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923253 3.441840 2.129750 13 H 2.147965 2.783311 4.231305 4.927460 4.605492 14 H 2.783313 2.147965 3.455534 4.605494 4.927464 15 H 3.488151 2.136781 2.698719 4.040869 4.875992 16 H 2.136783 3.488152 4.663790 4.875993 4.040870 17 S 3.167364 3.167414 4.163431 4.897135 4.897064 18 O 4.045073 4.045226 5.229870 6.103654 6.103523 19 O 3.663508 3.663328 4.232159 4.702178 4.702260 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781999 2.945531 0.000000 9 H 3.923253 4.660449 2.636800 0.000000 10 H 3.393932 5.305664 4.572625 2.492904 0.000000 11 H 2.134037 4.572623 5.305666 4.305727 2.458364 12 H 1.090306 2.636799 4.660448 5.013379 4.305727 13 H 3.455533 1.081450 2.714691 4.937112 6.011607 14 H 4.231308 2.714690 1.081449 3.717860 5.564610 15 H 4.663789 4.026191 1.080712 2.433220 4.761203 16 H 2.698721 1.080712 4.026191 5.614531 5.934936 17 S 4.163288 3.054713 3.054723 4.634261 5.811275 18 O 5.229590 3.533338 3.533604 5.608318 7.054420 19 O 4.232363 3.890028 3.889594 4.697513 5.462587 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011612 4.937114 2.104887 0.000000 15 H 5.934935 5.614528 3.739212 1.797899 0.000000 16 H 4.761204 2.433222 1.797899 3.739210 5.106812 17 S 5.811163 4.634025 2.926193 2.926102 3.690811 18 O 7.054220 5.607847 2.985764 2.985892 4.093658 19 O 5.462690 4.697826 4.069727 4.069337 4.406268 16 17 18 19 16 H 0.000000 17 S 3.690746 0.000000 18 O 4.093213 1.406120 0.000000 19 O 4.406875 1.403914 2.643697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437532 0.6239762 0.6184432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0611107514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106384127026E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 0.000345170 -0.000005252 -0.000485604 2 6 0.000345093 0.000004843 -0.000485585 3 6 0.000161835 -0.000011352 -0.000176640 4 6 -0.000092285 0.000009916 0.000192278 5 6 -0.000092163 -0.000009718 0.000192124 6 6 0.000162080 0.000011227 -0.000176870 7 6 0.000499951 0.000020999 -0.000744543 8 6 0.000499880 -0.000021663 -0.000744654 9 1 0.000016224 -0.000001437 -0.000020506 10 1 -0.000028354 -0.000001969 0.000036674 11 1 -0.000028327 0.000002001 0.000036650 12 1 0.000016263 0.000001425 -0.000020542 13 1 0.000048197 0.000004994 -0.000070631 14 1 0.000048199 -0.000005061 -0.000070646 15 1 0.000043383 -0.000002611 -0.000071289 16 1 0.000043398 0.000002551 -0.000071279 17 16 -0.000793314 -0.000000318 0.001440738 18 8 -0.000147910 0.000000852 0.000333892 19 8 -0.001047319 0.000000574 0.000906433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440738 RMS 0.000358285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004379114 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83938 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782335 -0.744478 -0.806962 2 6 0 0.782384 0.743996 -0.807388 3 6 0 1.891137 1.416462 -0.108648 4 6 0 2.879389 0.729164 0.495247 5 6 0 2.879303 -0.729039 0.495725 6 6 0 1.890987 -1.416617 -0.107746 7 6 0 -0.176653 -1.472887 -1.404211 8 6 0 -0.176613 1.472125 -1.404966 9 1 0 1.874186 2.506632 -0.109730 10 1 0 3.701997 1.229350 1.004853 11 1 0 3.701840 -1.228987 1.005680 12 1 0 1.873912 -2.506784 -0.108121 13 1 0 -1.001350 -1.051812 -1.962831 14 1 0 -1.001380 1.050786 -1.963282 15 1 0 -0.187806 2.552720 -1.401840 16 1 0 -0.187916 -2.553478 -1.400474 17 16 0 -1.965310 0.000150 0.617966 18 8 0 -3.147152 -0.000323 -0.143882 19 8 0 -1.543984 0.001078 1.957215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874891 2.468706 1.346740 0.000000 5 C 2.468705 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527202 2.833079 2.438219 1.346740 7 C 1.344227 2.488075 3.781875 4.218573 3.674498 8 C 2.488076 1.344227 2.441133 3.674500 4.218575 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962713 3.470437 2.134036 1.089297 2.184336 11 H 3.470436 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.147562 2.782388 4.230468 4.926881 4.605231 14 H 2.782389 2.147562 3.455436 4.605233 4.926885 15 H 3.488060 2.136848 2.699154 4.041284 4.876254 16 H 2.136850 3.488061 4.663872 4.876255 4.041285 17 S 3.183465 3.183515 4.172062 4.900779 4.900708 18 O 4.053925 4.054072 5.233821 6.104083 6.103956 19 O 3.688941 3.688760 4.251019 4.715261 4.715347 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923285 4.660278 2.636971 0.000000 10 H 3.393932 5.305620 4.572722 2.492918 0.000000 11 H 2.134037 4.572720 5.305622 4.305730 2.458337 12 H 1.090302 2.636970 4.660277 5.013417 4.305730 13 H 3.455436 1.081428 2.713239 4.936113 6.011017 14 H 4.230470 2.713238 1.081427 3.718067 5.564483 15 H 4.663871 4.025622 1.080657 2.433821 4.761728 16 H 2.699155 1.080657 4.025622 5.614535 5.935218 17 S 4.171920 3.075440 3.075452 4.642599 5.811970 18 O 5.233549 3.546933 3.547187 5.612470 7.052838 19 O 4.251229 3.916804 3.916369 4.715289 5.471377 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564481 3.718068 0.000000 14 H 6.011022 4.936115 2.102599 0.000000 15 H 5.935217 5.614532 3.737541 1.798033 0.000000 16 H 4.761729 2.433823 1.798033 3.737539 5.106198 17 S 5.811858 4.642365 2.948959 2.948872 3.708740 18 O 7.052645 5.612014 3.003110 3.003229 4.105875 19 O 5.471485 4.715612 4.095094 4.094705 4.430953 16 17 18 19 16 H 0.000000 17 S 3.708672 0.000000 18 O 4.105447 1.406116 0.000000 19 O 4.431563 1.403960 2.642869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330021 0.6209848 0.6170631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7585123565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107986414932E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 0.000324294 -0.000005255 -0.000452976 2 6 0.000324214 0.000004865 -0.000452947 3 6 0.000151460 -0.000011094 -0.000164391 4 6 -0.000082198 0.000009227 0.000169805 5 6 -0.000082080 -0.000009050 0.000169661 6 6 0.000151700 0.000010974 -0.000164606 7 6 0.000472932 0.000017952 -0.000695237 8 6 0.000472836 -0.000018583 -0.000695307 9 1 0.000014985 -0.000001363 -0.000018684 10 1 -0.000026078 -0.000001863 0.000032835 11 1 -0.000026053 0.000001892 0.000032813 12 1 0.000015023 0.000001352 -0.000018718 13 1 0.000046246 0.000004063 -0.000067070 14 1 0.000046246 -0.000004127 -0.000067082 15 1 0.000040972 -0.000002186 -0.000065913 16 1 0.000040990 0.000002129 -0.000065907 17 16 -0.000757407 -0.000000372 0.001368497 18 8 -0.000126358 0.000000840 0.000299169 19 8 -0.001001722 0.000000599 0.000856059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368497 RMS 0.000338346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004435598 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08368 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787767 -0.744480 -0.814618 2 6 0 0.787814 0.743992 -0.815044 3 6 0 1.893532 1.416472 -0.111500 4 6 0 2.878235 0.729174 0.498150 5 6 0 2.878152 -0.729046 0.498626 6 6 0 1.893386 -1.416629 -0.110601 7 6 0 -0.168687 -1.472669 -1.416055 8 6 0 -0.168649 1.471897 -1.416811 9 1 0 1.877080 2.506644 -0.113482 10 1 0 3.698127 1.229340 1.012123 11 1 0 3.697974 -1.228970 1.012945 12 1 0 1.876813 -2.506799 -0.111880 13 1 0 -0.992218 -1.050799 -1.975753 14 1 0 -0.992249 1.049760 -1.976206 15 1 0 -0.179605 2.552444 -1.415033 16 1 0 -0.179710 -2.553214 -1.413666 17 16 0 -1.970159 0.000147 0.626601 18 8 0 -3.148758 -0.000312 -0.140241 19 8 0 -1.556717 0.001086 1.968348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468715 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487909 1.344169 2.441209 3.674536 4.218535 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962719 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962721 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.147188 2.781552 4.229707 4.926349 4.604980 14 H 2.781554 2.147188 3.455335 4.604982 4.926352 15 H 3.487981 2.136911 2.699542 4.041654 4.876488 16 H 2.136912 3.487982 4.663945 4.876489 4.041655 17 S 3.199646 3.199697 4.180775 4.904580 4.904510 18 O 4.062610 4.062751 5.237633 6.104453 6.104330 19 O 3.714482 3.714298 4.270047 4.728678 4.728767 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923307 4.660127 2.637115 0.000000 10 H 3.393929 5.305578 4.572802 2.492931 0.000000 11 H 2.134036 4.572800 5.305579 4.305730 2.458311 12 H 1.090297 2.637114 4.660126 5.013443 4.305730 13 H 3.455334 1.081407 2.711950 4.935213 6.010473 14 H 4.229709 2.711949 1.081406 3.718238 5.564350 15 H 4.663944 4.025128 1.080605 2.434355 4.762194 16 H 2.699543 1.080605 4.025127 5.614537 5.935470 17 S 4.180634 3.096277 3.096291 4.650967 5.812832 18 O 5.237370 3.560388 3.560629 5.616458 7.051229 19 O 4.270264 3.943700 3.943263 4.733160 5.480544 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564348 3.718239 0.000000 14 H 6.010477 4.935214 2.100559 0.000000 15 H 5.935469 5.614535 3.736055 1.798156 0.000000 16 H 4.762195 2.434356 1.798156 3.736053 5.105659 17 S 5.812721 4.650734 2.972054 2.971969 3.726738 18 O 7.051042 5.616017 3.020479 3.020588 4.117953 19 O 5.480658 4.733494 4.120808 4.120419 4.455686 16 17 18 19 16 H 0.000000 17 S 3.726667 0.000000 18 O 4.117543 1.406110 0.000000 19 O 4.456301 1.404002 2.642111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224141 0.6179923 0.6156517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4569852370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109497644169E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305693 -0.000005281 -0.000423935 2 6 0.000305611 0.000004909 -0.000423899 3 6 0.000142229 -0.000010755 -0.000153587 4 6 -0.000072876 0.000008555 0.000150026 5 6 -0.000072763 -0.000008396 0.000149894 6 6 0.000142465 0.000010640 -0.000153791 7 6 0.000448967 0.000015556 -0.000651652 8 6 0.000448850 -0.000016156 -0.000651686 9 1 0.000013875 -0.000001284 -0.000017077 10 1 -0.000023982 -0.000001758 0.000029469 11 1 -0.000023958 0.000001785 0.000029449 12 1 0.000013912 0.000001273 -0.000017109 13 1 0.000044516 0.000003307 -0.000063791 14 1 0.000044514 -0.000003368 -0.000063799 15 1 0.000038836 -0.000001845 -0.000061230 16 1 0.000038856 0.000001791 -0.000061229 17 16 -0.000726227 -0.000000431 0.001303950 18 8 -0.000107423 0.000000833 0.000269129 19 8 -0.000961096 0.000000626 0.000810868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303950 RMS 0.000320698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004474345 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32797 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793192 -0.744480 -0.822196 2 6 0 0.793237 0.743985 -0.822622 3 6 0 1.895920 1.416478 -0.114317 4 6 0 2.877166 0.729183 0.500870 5 6 0 2.877085 -0.729051 0.501344 6 6 0 1.895777 -1.416637 -0.113422 7 6 0 -0.160692 -1.472482 -1.427810 8 6 0 -0.160657 1.471699 -1.428566 9 1 0 1.879924 2.506651 -0.117110 10 1 0 3.694396 1.229332 1.019073 11 1 0 3.694247 -1.228955 1.019890 12 1 0 1.879664 -2.506809 -0.115515 13 1 0 -0.982959 -1.049895 -1.988787 14 1 0 -0.982991 1.048844 -1.989241 15 1 0 -0.171383 2.552202 -1.428009 16 1 0 -0.171484 -2.552983 -1.426643 17 16 0 -1.975072 0.000144 0.635302 18 8 0 -3.150227 -0.000301 -0.136792 19 8 0 -1.569634 0.001095 1.979527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874915 2.468727 1.346728 0.000000 5 C 2.468726 2.874917 2.438242 1.458234 0.000000 6 C 1.473041 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218497 3.674563 8 C 2.487762 1.344117 2.441272 3.674565 4.218499 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962725 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.146840 2.780795 4.229016 4.925859 4.604741 14 H 2.780796 2.146841 3.455231 4.604742 4.925862 15 H 3.487911 2.136968 2.699888 4.041984 4.876698 16 H 2.136970 3.487912 4.664010 4.876699 4.041985 17 S 3.215905 3.215956 4.189571 4.908542 4.908472 18 O 4.071134 4.071269 5.241313 6.104771 6.104653 19 O 3.740118 3.739931 4.289237 4.742423 4.742516 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781668 2.944181 0.000000 9 H 3.923321 4.659994 2.637236 0.000000 10 H 3.393925 5.305538 4.572867 2.492942 0.000000 11 H 2.134037 4.572865 5.305540 4.305727 2.458287 12 H 1.090293 2.637234 4.659993 5.013459 4.305727 13 H 3.455230 1.081387 2.710806 4.934399 6.009971 14 H 4.229019 2.710805 1.081386 3.718381 5.564214 15 H 4.664008 4.024698 1.080556 2.434829 4.762609 16 H 2.699890 1.080556 4.024697 5.614539 5.935694 17 S 4.189430 3.117215 3.117231 4.659366 5.813867 18 O 5.241060 3.573704 3.573933 5.620286 7.049601 19 O 4.289461 3.970704 3.970264 4.751121 5.490086 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564212 3.718381 0.000000 14 H 6.009974 4.934401 2.098739 0.000000 15 H 5.935693 5.614537 3.734733 1.798269 0.000000 16 H 4.762610 2.434831 1.798269 3.734731 5.105185 17 S 5.813756 4.659133 2.995449 2.995367 3.744803 18 O 7.049420 5.619861 3.037858 3.037957 4.129894 19 O 5.490207 4.751467 4.146841 4.146451 4.480464 16 17 18 19 16 H 0.000000 17 S 3.744730 0.000000 18 O 4.129505 1.406101 0.000000 19 O 4.481087 1.404038 2.641417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119962 0.6149990 0.6142084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1566316444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110928347136E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.54D-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=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 0.000289204 -0.000005310 -0.000398219 2 6 0.000289118 0.000004952 -0.000398175 3 6 0.000134142 -0.000010378 -0.000144203 4 6 -0.000064453 0.000007935 0.000132776 5 6 -0.000064343 -0.000007793 0.000132650 6 6 0.000134366 0.000010268 -0.000144389 7 6 0.000427639 0.000013677 -0.000613039 8 6 0.000427501 -0.000014248 -0.000613034 9 1 0.000012904 -0.000001206 -0.000015690 10 1 -0.000022091 -0.000001661 0.000026535 11 1 -0.000022073 0.000001684 0.000026523 12 1 0.000012934 0.000001196 -0.000015711 13 1 0.000042969 0.000002693 -0.000060758 14 1 0.000042963 -0.000002749 -0.000060761 15 1 0.000036931 -0.000001569 -0.000057127 16 1 0.000036952 0.000001518 -0.000057130 17 16 -0.000698662 -0.000000492 0.001246002 18 8 -0.000090895 0.000000828 0.000243473 19 8 -0.000925105 0.000000655 0.000770277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246002 RMS 0.000305060 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004507764 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57227 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798609 -0.744480 -0.829699 2 6 0 0.798653 0.743978 -0.830123 3 6 0 1.898302 1.416481 -0.117104 4 6 0 2.876183 0.729190 0.503414 5 6 0 2.876104 -0.729056 0.503885 6 6 0 1.898164 -1.416642 -0.116213 7 6 0 -0.152674 -1.472322 -1.439473 8 6 0 -0.152641 1.471529 -1.440230 9 1 0 1.882722 2.506653 -0.120625 10 1 0 3.690800 1.229324 1.025716 11 1 0 3.690655 -1.228941 1.026529 12 1 0 1.882470 -2.506814 -0.119035 13 1 0 -0.973584 -1.049089 -2.001913 14 1 0 -0.973617 1.048025 -2.002367 15 1 0 -0.163147 2.551988 -1.440781 16 1 0 -0.163243 -2.552781 -1.439416 17 16 0 -1.980047 0.000140 0.644061 18 8 0 -3.151565 -0.000289 -0.133520 19 8 0 -1.582733 0.001105 1.990744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874927 2.468739 1.346723 0.000000 5 C 2.468738 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527226 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218464 3.674586 8 C 2.487633 1.344068 2.441323 3.674587 4.218466 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962731 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146518 2.780108 4.228389 4.925408 4.604513 14 H 2.780110 2.146518 3.455126 4.604515 4.925411 15 H 3.487849 2.137021 2.700198 4.042278 4.876886 16 H 2.137023 3.487850 4.664066 4.876887 4.042279 17 S 3.232236 3.232287 4.198450 4.912663 4.912593 18 O 4.079505 4.079634 5.244871 6.105045 6.104931 19 O 3.765844 3.765654 4.308587 4.756489 4.756586 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923328 4.659876 2.637337 0.000000 10 H 3.393919 5.305502 4.572920 2.492952 0.000000 11 H 2.134038 4.572918 5.305503 4.305722 2.458265 12 H 1.090289 2.637335 4.659875 5.013467 4.305722 13 H 3.455126 1.081369 2.709788 4.933663 6.009508 14 H 4.228391 2.709787 1.081368 3.718498 5.564077 15 H 4.664065 4.024324 1.080510 2.435251 4.762978 16 H 2.700199 1.080510 4.024323 5.614540 5.935895 17 S 4.198310 3.138240 3.138258 4.667798 5.815072 18 O 5.244628 3.586886 3.587100 5.623965 7.047960 19 O 4.308819 3.997805 3.997360 4.769175 5.499996 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564075 3.718499 0.000000 14 H 6.009511 4.933665 2.097114 0.000000 15 H 5.935893 5.614538 3.733555 1.798373 0.000000 16 H 4.762979 2.435253 1.798372 3.733553 5.104768 17 S 5.814962 4.667565 3.019110 3.019031 3.762927 18 O 7.047786 5.623556 3.055238 3.055325 4.141702 19 O 5.500122 4.769534 4.173162 4.172769 4.505285 16 17 18 19 16 H 0.000000 17 S 3.762852 0.000000 18 O 4.141335 1.406090 0.000000 19 O 4.505916 1.404071 2.640783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017541 0.6127333 0.6120050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8575605147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112287768891E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 0.000274649 -0.000005337 -0.000375526 2 6 0.000274565 0.000004996 -0.000375476 3 6 0.000127070 -0.000009992 -0.000136094 4 6 -0.000056949 0.000007351 0.000117799 5 6 -0.000056853 -0.000007226 0.000117698 6 6 0.000127283 0.000009885 -0.000136269 7 6 0.000408548 0.000012196 -0.000578702 8 6 0.000408391 -0.000012739 -0.000578668 9 1 0.000012059 -0.000001136 -0.000014496 10 1 -0.000020406 -0.000001568 0.000024003 11 1 -0.000020387 0.000001590 0.000023987 12 1 0.000012091 0.000001126 -0.000014522 13 1 0.000041574 0.000002194 -0.000057945 14 1 0.000041566 -0.000002250 -0.000057945 15 1 0.000035228 -0.000001346 -0.000053529 16 1 0.000035250 0.000001299 -0.000053534 17 16 -0.000673944 -0.000000568 0.001193766 18 8 -0.000076522 0.000000834 0.000221722 19 8 -0.000893214 0.000000691 0.000733731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193766 RMS 0.000291161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004540896 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81657 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804022 -0.744478 -0.837129 2 6 0 0.804063 0.743969 -0.837552 3 6 0 1.900684 1.416481 -0.119867 4 6 0 2.875281 0.729197 0.505792 5 6 0 2.875204 -0.729061 0.506262 6 6 0 1.900549 -1.416644 -0.118979 7 6 0 -0.144635 -1.472185 -1.451045 8 6 0 -0.144605 1.471381 -1.451801 9 1 0 1.885481 2.506652 -0.124039 10 1 0 3.687336 1.229317 1.032073 11 1 0 3.687194 -1.228928 1.032882 12 1 0 1.885236 -2.506816 -0.122456 13 1 0 -0.964104 -1.048368 -2.015111 14 1 0 -0.964140 1.047291 -2.015564 15 1 0 -0.154900 2.551798 -1.453358 16 1 0 -0.154990 -2.552602 -1.451995 17 16 0 -1.985078 0.000135 0.652871 18 8 0 -3.152781 -0.000276 -0.130406 19 8 0 -1.596010 0.001116 2.001989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874938 2.468752 1.346718 0.000000 5 C 2.468751 2.874939 2.438253 1.458258 0.000000 6 C 1.473064 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781502 4.218434 3.674603 8 C 2.487518 1.344024 2.441366 3.674605 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441899 10 H 3.962737 3.470492 2.134038 1.089277 2.184326 11 H 3.470492 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.146220 2.779484 4.227817 4.924994 4.604298 14 H 2.779486 2.146220 3.455023 4.604300 4.924997 15 H 3.487793 2.137071 2.700475 4.042541 4.877055 16 H 2.137072 3.487794 4.664116 4.877056 4.042542 17 S 3.248634 3.248686 4.207411 4.916936 4.916865 18 O 4.087736 4.087857 5.248316 6.105278 6.105168 19 O 3.791655 3.791461 4.328094 4.770864 4.770965 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943566 0.000000 9 H 3.923328 4.659771 2.637421 0.000000 10 H 3.393912 5.305468 4.572963 2.492961 0.000000 11 H 2.134039 4.572962 5.305469 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455022 1.081351 2.708880 4.932997 6.009082 14 H 4.227819 2.708880 1.081351 3.718594 5.563942 15 H 4.664115 4.023997 1.080467 2.435628 4.763307 16 H 2.700476 1.080467 4.023996 5.614539 5.936074 17 S 4.207270 3.159339 3.159359 4.676264 5.816439 18 O 5.248083 3.599938 3.600136 5.627506 7.046308 19 O 4.328334 4.024991 4.024540 4.787326 5.510259 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563940 3.718595 0.000000 14 H 6.009085 4.932998 2.095659 0.000000 15 H 5.936073 5.614537 3.732502 1.798468 0.000000 16 H 4.763308 2.435629 1.798468 3.732501 5.104400 17 S 5.816329 4.676031 3.043004 3.042925 3.781102 18 O 7.046140 5.627115 3.072607 3.072681 4.153382 19 O 5.510392 4.787699 4.199740 4.199343 4.530144 16 17 18 19 16 H 0.000000 17 S 3.781025 0.000000 18 O 4.153037 1.406077 0.000000 19 O 4.530786 1.404100 2.640199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916925 0.6112258 0.6090119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5598802013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113583903268E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 0.000261756 -0.000005353 -0.000355470 2 6 0.000261667 0.000005025 -0.000355412 3 6 0.000120952 -0.000009618 -0.000129109 4 6 -0.000050385 0.000006859 0.000104845 5 6 -0.000050289 -0.000006747 0.000104744 6 6 0.000121157 0.000009514 -0.000129271 7 6 0.000391393 0.000011037 -0.000548062 8 6 0.000391225 -0.000011554 -0.000548006 9 1 0.000011332 -0.000001072 -0.000013488 10 1 -0.000018919 -0.000001487 0.000021809 11 1 -0.000018899 0.000001507 0.000021793 12 1 0.000011364 0.000001062 -0.000013514 13 1 0.000040297 0.000001791 -0.000055328 14 1 0.000040288 -0.000001844 -0.000055326 15 1 0.000033687 -0.000001167 -0.000050344 16 1 0.000033714 0.000001122 -0.000050355 17 16 -0.000651467 -0.000000653 0.001146460 18 8 -0.000063999 0.000000848 0.000203388 19 8 -0.000864877 0.000000730 0.000700646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146460 RMS 0.000278753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004588736 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06087 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809431 -0.744475 -0.844491 2 6 0 0.809471 0.743960 -0.844913 3 6 0 1.903067 1.416478 -0.122611 4 6 0 2.874456 0.729203 0.508017 5 6 0 2.874382 -0.729064 0.508484 6 6 0 1.902936 -1.416644 -0.121727 7 6 0 -0.136579 -1.472067 -1.462525 8 6 0 -0.136553 1.471252 -1.463279 9 1 0 1.888208 2.506648 -0.127368 10 1 0 3.683993 1.229311 1.038163 11 1 0 3.683855 -1.228915 1.038969 12 1 0 1.887970 -2.506815 -0.125792 13 1 0 -0.954533 -1.047721 -2.028359 14 1 0 -0.954571 1.046631 -2.028812 15 1 0 -0.146647 2.551629 -1.465748 16 1 0 -0.146731 -2.552445 -1.464388 17 16 0 -1.990161 0.000129 0.661724 18 8 0 -3.153883 -0.000263 -0.127433 19 8 0 -1.609460 0.001128 2.013257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874949 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781431 4.218407 3.674617 8 C 2.487414 1.343983 2.441401 3.674619 4.218408 9 H 3.499690 2.187605 1.090281 2.129721 3.441901 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470506 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923323 3.441900 2.129721 13 H 2.145943 2.778916 4.227296 4.924614 4.604096 14 H 2.778917 2.145943 3.454922 4.604097 4.924616 15 H 3.487743 2.137116 2.700724 4.042778 4.877208 16 H 2.137118 3.487743 4.664160 4.877209 4.042779 17 S 3.265094 3.265146 4.216450 4.921349 4.921279 18 O 4.095837 4.095951 5.251658 6.105472 6.105367 19 O 3.817549 3.817350 4.347757 4.785536 4.785641 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781431 2.943319 0.000000 9 H 3.923324 4.659676 2.637491 0.000000 10 H 3.393904 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090281 2.637490 4.659675 5.013463 4.305708 13 H 3.454921 1.081335 2.708067 4.932391 6.008690 14 H 4.227297 2.708068 1.081334 3.718673 5.563810 15 H 4.664158 4.023710 1.080427 2.435964 4.763602 16 H 2.700726 1.080427 4.023709 5.614536 5.936235 17 S 4.216308 3.180497 3.180519 4.684768 5.817957 18 O 5.251436 3.612866 3.613048 5.630922 7.044644 19 O 4.348007 4.052252 4.051792 4.805579 5.520859 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718674 0.000000 14 H 6.008692 4.932393 2.094352 0.000000 15 H 5.936233 5.614535 3.731559 1.798555 0.000000 16 H 4.763603 2.435966 1.798555 3.731558 5.104074 17 S 5.817845 4.684533 3.067094 3.067017 3.799320 18 O 7.044483 5.630549 3.089956 3.090016 4.164937 19 O 5.520999 4.805968 4.226544 4.226142 4.555036 16 17 18 19 16 H 0.000000 17 S 3.799240 0.000000 18 O 4.164618 1.406064 0.000000 19 O 4.555691 1.404128 2.639658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818145 0.6096869 0.6060202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2636967706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114823555064E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 0.000250324 -0.000005345 -0.000337678 2 6 0.000250236 0.000005030 -0.000337614 3 6 0.000115618 -0.000009265 -0.000123103 4 6 -0.000044682 0.000006414 0.000093642 5 6 -0.000044590 -0.000006312 0.000093545 6 6 0.000115823 0.000009163 -0.000123264 7 6 0.000375842 0.000010121 -0.000520562 8 6 0.000375659 -0.000010616 -0.000520483 9 1 0.000010709 -0.000001017 -0.000012633 10 1 -0.000017614 -0.000001410 0.000019906 11 1 -0.000017595 0.000001429 0.000019892 12 1 0.000010740 0.000001008 -0.000012657 13 1 0.000039118 0.000001462 -0.000052885 14 1 0.000039108 -0.000001513 -0.000052881 15 1 0.000032294 -0.000001022 -0.000047516 16 1 0.000032320 0.000000979 -0.000047527 17 16 -0.000630765 -0.000000734 0.001103387 18 8 -0.000053044 0.000000860 0.000187933 19 8 -0.000839501 0.000000768 0.000670499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103387 RMS 0.000267599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004652315 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30516 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814840 -0.744472 -0.851791 2 6 0 0.814877 0.743949 -0.852211 3 6 0 1.905454 1.416474 -0.125342 4 6 0 2.873704 0.729208 0.510099 5 6 0 2.873631 -0.729067 0.510564 6 6 0 1.905328 -1.416641 -0.124461 7 6 0 -0.128510 -1.471964 -1.473913 8 6 0 -0.128489 1.471138 -1.474664 9 1 0 1.890910 2.506642 -0.130628 10 1 0 3.680762 1.229305 1.044010 11 1 0 3.680628 -1.228903 1.044812 12 1 0 1.890679 -2.506811 -0.129058 13 1 0 -0.944881 -1.047138 -2.041640 14 1 0 -0.944923 1.046035 -2.042091 15 1 0 -0.138394 2.551477 -1.477962 16 1 0 -0.138470 -2.552304 -1.476605 17 16 0 -1.995289 0.000123 0.670614 18 8 0 -3.154876 -0.000248 -0.124584 19 8 0 -1.623082 0.001141 2.024538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468780 1.346710 0.000000 5 C 2.468779 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527223 2.833116 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441430 3.674630 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470521 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923315 3.441900 2.129715 13 H 2.145686 2.778396 4.226818 4.924263 4.603906 14 H 2.778398 2.145686 3.454823 4.603908 4.924266 15 H 3.487696 2.137159 2.700949 4.042991 4.877345 16 H 2.137160 3.487696 4.664197 4.877346 4.042993 17 S 3.281610 3.281663 4.225564 4.925893 4.925822 18 O 4.103820 4.103926 5.254906 6.105628 6.105529 19 O 3.843523 3.843318 4.367575 4.800488 4.800599 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923315 4.659590 2.637551 0.000000 10 H 3.393895 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305700 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707337 4.931839 6.008328 14 H 4.226820 2.707337 1.081319 3.718738 5.563683 15 H 4.664196 4.023455 1.080390 2.436266 4.763867 16 H 2.700950 1.080389 4.023455 5.614532 5.936380 17 S 4.225420 3.201703 3.201726 4.693311 5.819611 18 O 5.254696 3.625675 3.625840 5.634225 7.042965 19 O 4.367835 4.079576 4.079107 4.823941 5.531779 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718739 0.000000 14 H 6.008331 4.931840 2.093173 0.000000 15 H 5.936378 5.614531 3.730709 1.798636 0.000000 16 H 4.763869 2.436268 1.798635 3.730708 5.103782 17 S 5.819499 4.693074 3.091348 3.091274 3.817571 18 O 7.042811 5.633871 3.107275 3.107319 4.176374 19 O 5.531926 4.824346 4.253545 4.253137 4.579958 16 17 18 19 16 H 0.000000 17 S 3.817488 0.000000 18 O 4.176081 1.406052 0.000000 19 O 4.580629 1.404154 2.639151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721219 0.6081172 0.6030312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9691114829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116012425671E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-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 0.000240091 -0.000005331 -0.000321794 2 6 0.000240001 0.000005026 -0.000321726 3 6 0.000110956 -0.000008938 -0.000117886 4 6 -0.000039762 0.000006050 0.000083911 5 6 -0.000039674 -0.000005959 0.000083819 6 6 0.000111159 0.000008841 -0.000118043 7 6 0.000361634 0.000009397 -0.000495700 8 6 0.000361439 -0.000009869 -0.000495600 9 1 0.000010171 -0.000000969 -0.000011908 10 1 -0.000016472 -0.000001348 0.000018248 11 1 -0.000016453 0.000001365 0.000018233 12 1 0.000010203 0.000000960 -0.000011933 13 1 0.000038013 0.000001199 -0.000050597 14 1 0.000038001 -0.000001248 -0.000050590 15 1 0.000031013 -0.000000906 -0.000044985 16 1 0.000031042 0.000000865 -0.000045000 17 16 -0.000611460 -0.000000828 0.001063904 18 8 -0.000043371 0.000000881 0.000174851 19 8 -0.000816531 0.000000813 0.000642794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063904 RMS 0.000257487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004737263 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54946 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820249 -0.744467 -0.859034 2 6 0 0.820285 0.743938 -0.859453 3 6 0 1.907847 1.416468 -0.128065 4 6 0 2.873016 0.729213 0.512051 5 6 0 2.872946 -0.729069 0.512514 6 6 0 1.907726 -1.416638 -0.127188 7 6 0 -0.120433 -1.471874 -1.485208 8 6 0 -0.120416 1.471037 -1.485958 9 1 0 1.893593 2.506634 -0.133831 10 1 0 3.677631 1.229300 1.049635 11 1 0 3.677502 -1.228892 1.050433 12 1 0 1.893370 -2.506806 -0.132268 13 1 0 -0.935162 -1.046610 -2.054936 14 1 0 -0.935207 1.045493 -2.055385 15 1 0 -0.130143 2.551340 -1.490007 16 1 0 -0.130212 -2.552178 -1.488655 17 16 0 -2.000456 0.000115 0.679536 18 8 0 -3.155766 -0.000233 -0.121843 19 8 0 -1.636870 0.001156 2.035828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833106 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218360 3.674639 8 C 2.487236 1.343912 2.441455 3.674640 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145447 2.777919 4.226380 4.923940 4.603729 14 H 2.777921 2.145447 3.454728 4.603730 4.923943 15 H 3.487652 2.137198 2.701153 4.043185 4.877470 16 H 2.137199 3.487652 4.664230 4.877472 4.043187 17 S 3.298178 3.298233 4.234751 4.930555 4.930482 18 O 4.111695 4.111793 5.258067 6.105746 6.105652 19 O 3.869575 3.869364 4.387546 4.815707 4.815823 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923303 4.659511 2.637601 0.000000 10 H 3.393886 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090274 2.637600 4.659511 5.013440 4.305690 13 H 3.454728 1.081306 2.706675 4.931332 6.007994 14 H 4.226382 2.706676 1.081305 3.718792 5.563562 15 H 4.664229 4.023228 1.080355 2.436538 4.764107 16 H 2.701154 1.080354 4.023228 5.614527 5.936511 17 S 4.234605 3.222942 3.222968 4.701896 5.821387 18 O 5.257869 3.638371 3.638516 5.637424 7.041267 19 O 4.387816 4.106957 4.106477 4.842417 5.542998 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007996 4.931334 2.092103 0.000000 15 H 5.936509 5.614525 3.729939 1.798709 0.000000 16 H 4.764109 2.436540 1.798709 3.729938 5.103518 17 S 5.821274 4.701655 3.115738 3.115665 3.835849 18 O 7.041121 5.637091 3.124554 3.124582 4.187695 19 O 5.543155 4.842841 4.280719 4.280303 4.604907 16 17 18 19 16 H 0.000000 17 S 3.835761 0.000000 18 O 4.187431 1.406040 0.000000 19 O 4.605595 1.404181 2.638672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626156 0.6065177 0.6000460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6762226201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117155193888E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-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 0.000230860 -0.000005298 -0.000307482 2 6 0.000230767 0.000005003 -0.000307408 3 6 0.000106820 -0.000008644 -0.000113330 4 6 -0.000035520 0.000005720 0.000075427 5 6 -0.000035431 -0.000005637 0.000075334 6 6 0.000107017 0.000008549 -0.000113484 7 6 0.000348498 0.000008822 -0.000473019 8 6 0.000348289 -0.000009274 -0.000472896 9 1 0.000009704 -0.000000928 -0.000011291 10 1 -0.000015473 -0.000001288 0.000016792 11 1 -0.000015456 0.000001304 0.000016781 12 1 0.000009734 0.000000920 -0.000011314 13 1 0.000036965 0.000000984 -0.000048445 14 1 0.000036952 -0.000001032 -0.000048436 15 1 0.000029827 -0.000000811 -0.000042694 16 1 0.000029856 0.000000773 -0.000042712 17 16 -0.000593213 -0.000000923 0.001027393 18 8 -0.000034731 0.000000903 0.000163693 19 8 -0.000795465 0.000000858 0.000617092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027393 RMS 0.000248221 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004842021 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79376 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825662 -0.744462 -0.866225 2 6 0 0.825695 0.743925 -0.866642 3 6 0 1.910250 1.416460 -0.130785 4 6 0 2.872388 0.729217 0.513883 5 6 0 2.872320 -0.729071 0.514344 6 6 0 1.910132 -1.416633 -0.129912 7 6 0 -0.112350 -1.471793 -1.496413 8 6 0 -0.112338 1.470945 -1.497159 9 1 0 1.896264 2.506624 -0.136991 10 1 0 3.674592 1.229294 1.055057 11 1 0 3.674466 -1.228881 1.055851 12 1 0 1.896049 -2.506799 -0.135435 13 1 0 -0.925385 -1.046128 -2.068232 14 1 0 -0.925435 1.044998 -2.068678 15 1 0 -0.121900 2.551214 -1.501892 16 1 0 -0.121960 -2.552064 -1.500545 17 16 0 -2.005656 0.000106 0.688485 18 8 0 -3.156558 -0.000217 -0.119196 19 8 0 -1.650820 0.001172 2.047120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487157 1.343880 2.441476 3.674648 4.218341 9 H 3.499647 2.187605 1.090272 2.129703 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129702 13 H 2.145225 2.777479 4.225975 4.923642 4.603563 14 H 2.777481 2.145225 3.454638 4.603564 4.923644 15 H 3.487610 2.137234 2.701339 4.043363 4.877585 16 H 2.137235 3.487610 4.664258 4.877586 4.043364 17 S 3.314795 3.314851 4.244006 4.935322 4.935249 18 O 4.119469 4.119558 5.261145 6.105821 6.105732 19 O 3.895704 3.895487 4.407667 4.831178 4.831300 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781251 2.942738 0.000000 9 H 3.923288 4.659438 2.637644 0.000000 10 H 3.393877 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706073 4.930866 6.007684 14 H 4.225977 2.706074 1.081292 3.718837 5.563446 15 H 4.664257 4.023022 1.080322 2.436786 4.764327 16 H 2.701340 1.080321 4.023022 5.614520 5.936630 17 S 4.243857 3.244207 3.244235 4.710523 5.823272 18 O 5.260960 3.650954 3.651079 5.640530 7.039543 19 O 4.407950 4.134386 4.133894 4.861012 5.554501 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718837 0.000000 14 H 6.007687 4.930868 2.091127 0.000000 15 H 5.936629 5.614518 3.729236 1.798778 0.000000 16 H 4.764328 2.436788 1.798778 3.729236 5.103278 17 S 5.823157 4.710278 3.140235 3.140163 3.854146 18 O 7.039406 5.640217 3.141783 3.141793 4.198904 19 O 5.554666 4.861455 4.308041 4.307616 4.629881 16 17 18 19 16 H 0.000000 17 S 3.854054 0.000000 18 O 4.198670 1.406031 0.000000 19 O 4.630589 1.404208 2.638214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532956 0.6048894 0.5970659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3851212258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118255634229E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 0.000222388 -0.000005268 -0.000294433 2 6 0.000222293 0.000004982 -0.000294346 3 6 0.000103122 -0.000008374 -0.000109282 4 6 -0.000031876 0.000005457 0.000067953 5 6 -0.000031791 -0.000005382 0.000067866 6 6 0.000103318 0.000008281 -0.000109433 7 6 0.000336223 0.000008366 -0.000452114 8 6 0.000336002 -0.000008798 -0.000451973 9 1 0.000009299 -0.000000893 -0.000010760 10 1 -0.000014594 -0.000001239 0.000015503 11 1 -0.000014577 0.000001253 0.000015491 12 1 0.000009329 0.000000885 -0.000010784 13 1 0.000035949 0.000000809 -0.000046397 14 1 0.000035935 -0.000000855 -0.000046388 15 1 0.000028720 -0.000000737 -0.000040612 16 1 0.000028751 0.000000700 -0.000040633 17 16 -0.000575729 -0.000001030 0.000993296 18 8 -0.000026892 0.000000930 0.000154064 19 8 -0.000775868 0.000000912 0.000592981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993296 RMS 0.000239628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004970597 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03806 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831078 -0.744455 -0.873369 2 6 0 0.831108 0.743912 -0.873784 3 6 0 1.912662 1.416452 -0.133507 4 6 0 2.871813 0.729220 0.515604 5 6 0 2.871748 -0.729073 0.516063 6 6 0 1.912549 -1.416626 -0.132638 7 6 0 -0.104264 -1.471720 -1.507529 8 6 0 -0.104257 1.470862 -1.508271 9 1 0 1.898927 2.506614 -0.140120 10 1 0 3.671632 1.229290 1.060294 11 1 0 3.671510 -1.228871 1.061084 12 1 0 1.898721 -2.506791 -0.138570 13 1 0 -0.915562 -1.045686 -2.081512 14 1 0 -0.915616 1.044543 -2.081956 15 1 0 -0.113666 2.551098 -1.513626 16 1 0 -0.113717 -2.551958 -1.512286 17 16 0 -2.010884 0.000096 0.697456 18 8 0 -3.157252 -0.000199 -0.116633 19 8 0 -1.664931 0.001190 2.058411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874990 2.468825 1.346702 0.000000 5 C 2.468824 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441495 3.674656 4.218323 9 H 3.499630 2.187605 1.090269 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470565 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499630 3.923270 3.441892 2.129697 13 H 2.145018 2.777072 4.225600 4.923365 4.603407 14 H 2.777074 2.145018 3.454551 4.603409 4.923367 15 H 3.487570 2.137268 2.701510 4.043526 4.877690 16 H 2.137269 3.487570 4.664282 4.877691 4.043527 17 S 3.331455 3.331513 4.253325 4.940185 4.940110 18 O 4.127147 4.127226 5.264144 6.105850 6.105768 19 O 3.921910 3.921685 4.427939 4.846889 4.847017 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923271 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573098 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013405 4.305669 13 H 3.454550 1.081280 2.705519 4.930435 6.007396 14 H 4.225602 2.705520 1.081280 3.718875 5.563337 15 H 4.664281 4.022834 1.080291 2.437013 4.764528 16 H 2.701511 1.080290 4.022833 5.614511 5.936740 17 S 4.253174 3.265487 3.265518 4.719194 5.825252 18 O 5.263972 3.663428 3.663530 5.643546 7.037788 19 O 4.428235 4.161859 4.161352 4.879730 5.566271 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563335 3.718876 0.000000 14 H 6.007399 4.930437 2.090229 0.000000 15 H 5.936738 5.614509 3.728591 1.798841 0.000000 16 H 4.764530 2.437015 1.798841 3.728591 5.103057 17 S 5.825135 4.718944 3.164815 3.164745 3.872458 18 O 7.037659 5.643256 3.158950 3.158941 4.210002 19 O 5.566446 4.880196 4.335489 4.335054 4.654879 16 17 18 19 16 H 0.000000 17 S 3.872361 0.000000 18 O 4.209801 1.406023 0.000000 19 O 4.655610 1.404237 2.637772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441616 0.6032334 0.5940921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0958938371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119316718079E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-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 0.000214530 -0.000005209 -0.000282381 2 6 0.000214434 0.000004932 -0.000282292 3 6 0.000099744 -0.000008127 -0.000105642 4 6 -0.000028714 0.000005212 0.000061319 5 6 -0.000028632 -0.000005145 0.000061236 6 6 0.000099940 0.000008036 -0.000105796 7 6 0.000324575 0.000007987 -0.000432614 8 6 0.000324340 -0.000008401 -0.000432452 9 1 0.000008934 -0.000000863 -0.000010295 10 1 -0.000013815 -0.000001196 0.000014349 11 1 -0.000013800 0.000001209 0.000014338 12 1 0.000008963 0.000000855 -0.000010317 13 1 0.000034956 0.000000669 -0.000044447 14 1 0.000034940 -0.000000712 -0.000044434 15 1 0.000027674 -0.000000676 -0.000038694 16 1 0.000027707 0.000000642 -0.000038716 17 16 -0.000558788 -0.000001139 0.000961120 18 8 -0.000019646 0.000000960 0.000145616 19 8 -0.000757340 0.000000966 0.000570104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961120 RMS 0.000231556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 47 Maximum DWI gradient std dev = 0.005119233 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28236 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836498 -0.744449 -0.880469 2 6 0 0.836525 0.743899 -0.880882 3 6 0 1.915085 1.416442 -0.136236 4 6 0 2.871287 0.729223 0.517223 5 6 0 2.871224 -0.729074 0.517680 6 6 0 1.914977 -1.416619 -0.135370 7 6 0 -0.096178 -1.471653 -1.518555 8 6 0 -0.096178 1.470784 -1.519292 9 1 0 1.901588 2.506602 -0.143226 10 1 0 3.668745 1.229285 1.065360 11 1 0 3.668627 -1.228861 1.066146 12 1 0 1.901390 -2.506782 -0.141684 13 1 0 -0.905702 -1.045278 -2.094765 14 1 0 -0.905762 1.044121 -2.095204 15 1 0 -0.105446 2.550990 -1.525215 16 1 0 -0.105487 -2.551861 -1.523883 17 16 0 -2.016134 0.000084 0.706449 18 8 0 -3.157849 -0.000180 -0.114145 19 8 0 -1.679200 0.001210 2.069695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488348 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468839 2.875000 2.438247 1.458297 0.000000 6 C 1.473127 2.527189 2.833062 2.438247 1.346700 7 C 1.343825 2.487013 3.781148 4.218305 3.674663 8 C 2.487013 1.343825 2.441511 3.674664 4.218306 9 H 3.499611 2.187606 1.090266 2.129691 3.441888 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499611 3.923252 3.441887 2.129691 13 H 2.144824 2.776692 4.225250 4.923107 4.603262 14 H 2.776694 2.144825 3.454469 4.603263 4.923109 15 H 3.487530 2.137300 2.701668 4.043678 4.877787 16 H 2.137301 3.487531 4.664302 4.877788 4.043679 17 S 3.348156 3.348215 4.262707 4.945133 4.945056 18 O 4.134730 4.134800 5.267065 6.105829 6.105752 19 O 3.948191 3.947958 4.448360 4.862829 4.862965 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781149 2.942437 0.000000 9 H 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305659 2.458147 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 3.454468 1.081269 2.705007 4.930033 6.007128 14 H 4.225253 2.705008 1.081268 3.718908 5.563233 15 H 4.664301 4.022659 1.080261 2.437222 4.764714 16 H 2.701669 1.080261 4.022658 5.614500 5.936840 17 S 4.262552 3.286774 3.286809 4.727909 5.827316 18 O 5.266908 3.675789 3.675868 5.646478 7.035994 19 O 4.448670 4.189370 4.188847 4.898577 5.578296 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007131 4.930036 2.089399 0.000000 15 H 5.936839 5.614499 3.727993 1.798901 0.000000 16 H 4.764716 2.437224 1.798900 3.727994 5.102851 17 S 5.827195 4.727653 3.189457 3.189388 3.890780 18 O 7.035874 5.646212 3.176043 3.176013 4.220990 19 O 5.578481 4.899066 4.363045 4.362597 4.679900 16 17 18 19 16 H 0.000000 17 S 3.890678 0.000000 18 O 4.220823 1.406018 0.000000 19 O 4.680657 1.404268 2.637340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352127 0.6015509 0.5911256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8086219459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000370 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120340720875E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 0.000207107 -0.000005150 -0.000271092 2 6 0.000207010 0.000004886 -0.000270998 3 6 0.000096615 -0.000007904 -0.000102305 4 6 -0.000025962 0.000005019 0.000055361 5 6 -0.000025882 -0.000004960 0.000055280 6 6 0.000096812 0.000007815 -0.000102460 7 6 0.000313394 0.000007680 -0.000414215 8 6 0.000313144 -0.000008078 -0.000414035 9 1 0.000008605 -0.000000837 -0.000009886 10 1 -0.000013117 -0.000001156 0.000013302 11 1 -0.000013100 0.000001168 0.000013288 12 1 0.000008635 0.000000828 -0.000009909 13 1 0.000033968 0.000000552 -0.000042568 14 1 0.000033952 -0.000000592 -0.000042554 15 1 0.000026669 -0.000000629 -0.000036904 16 1 0.000026705 0.000000594 -0.000036930 17 16 -0.000542170 -0.000001255 0.000930405 18 8 -0.000012833 0.000000997 0.000138060 19 8 -0.000739554 0.000001021 0.000548159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930405 RMS 0.000223874 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005291340 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52666 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841922 -0.744441 -0.887529 2 6 0 0.841947 0.743885 -0.887940 3 6 0 1.917521 1.416432 -0.138973 4 6 0 2.870805 0.729226 0.518745 5 6 0 2.870744 -0.729075 0.519200 6 6 0 1.917418 -1.416612 -0.138112 7 6 0 -0.088097 -1.471591 -1.529492 8 6 0 -0.088103 1.470711 -1.530224 9 1 0 1.904250 2.506590 -0.146319 10 1 0 3.665923 1.229281 1.070267 11 1 0 3.665809 -1.228852 1.071050 12 1 0 1.904060 -2.506772 -0.144784 13 1 0 -0.895815 -1.044897 -2.107976 14 1 0 -0.895881 1.043728 -2.108410 15 1 0 -0.097242 2.550887 -1.536668 16 1 0 -0.097272 -2.551769 -1.535344 17 16 0 -2.021402 0.000071 0.715460 18 8 0 -3.158348 -0.000160 -0.111726 19 8 0 -1.693627 0.001231 2.080971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468854 2.875008 2.438243 1.458301 0.000000 6 C 1.473136 2.527177 2.833045 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674671 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962767 3.470594 2.134056 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187605 3.499591 3.923232 3.441882 2.129685 13 H 2.144643 2.776336 4.224923 4.922865 4.603125 14 H 2.776339 2.144644 3.454392 4.603127 4.922868 15 H 3.487492 2.137330 2.701815 4.043819 4.877877 16 H 2.137331 3.487492 4.664319 4.877878 4.043821 17 S 3.364892 3.364954 4.272148 4.950157 4.950078 18 O 4.142220 4.142278 5.269907 6.105750 6.105680 19 O 3.974548 3.974306 4.468930 4.878993 4.879136 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659242 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090262 2.637747 4.659241 5.013362 4.305648 13 H 3.454391 1.081258 2.704529 4.929657 6.006877 14 H 4.224926 2.704531 1.081258 3.718938 5.563135 15 H 4.664318 4.022494 1.080234 2.437417 4.764888 16 H 2.701817 1.080234 4.022494 5.614488 5.936934 17 S 4.271988 3.308060 3.308100 4.736670 5.829453 18 O 5.269765 3.688035 3.688089 5.649326 7.034153 19 O 4.469257 4.216916 4.216374 4.917557 5.590565 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563134 3.718938 0.000000 14 H 6.006879 4.929660 2.088625 0.000000 15 H 5.936933 5.614487 3.727435 1.798956 0.000000 16 H 4.764890 2.437419 1.798956 3.727436 5.102657 17 S 5.829329 4.736406 3.214140 3.214072 3.909109 18 O 7.034043 5.649086 3.193046 3.192993 4.231864 19 O 5.590761 4.918072 4.390691 4.390230 4.704945 16 17 18 19 16 H 0.000000 17 S 3.909000 0.000000 18 O 4.231735 1.406016 0.000000 19 O 4.705731 1.404301 2.636917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264481 0.5998427 0.5881677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5233827464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121329326373E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199996 -0.000005089 -0.000260384 2 6 0.000199904 0.000004830 -0.000260298 3 6 0.000093648 -0.000007698 -0.000099166 4 6 -0.000023529 0.000004858 0.000049940 5 6 -0.000023450 -0.000004804 0.000049857 6 6 0.000093850 0.000007610 -0.000099332 7 6 0.000302519 0.000007415 -0.000396641 8 6 0.000302246 -0.000007794 -0.000396425 9 1 0.000008306 -0.000000812 -0.000009519 10 1 -0.000012480 -0.000001120 0.000012334 11 1 -0.000012463 0.000001133 0.000012323 12 1 0.000008339 0.000000806 -0.000009546 13 1 0.000032980 0.000000454 -0.000040752 14 1 0.000032962 -0.000000495 -0.000040736 15 1 0.000025693 -0.000000590 -0.000035214 16 1 0.000025735 0.000000557 -0.000035245 17 16 -0.000525719 -0.000001374 0.000900769 18 8 -0.000006302 0.000001030 0.000131159 19 8 -0.000722234 0.000001082 0.000526878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900769 RMS 0.000216472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005490779 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77096 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847351 -0.744433 -0.894551 2 6 0 0.847372 0.743870 -0.894959 3 6 0 1.919969 1.416422 -0.141722 4 6 0 2.870364 0.729228 0.520176 5 6 0 2.870305 -0.729075 0.520629 6 6 0 1.919872 -1.416604 -0.140866 7 6 0 -0.080023 -1.471531 -1.540340 8 6 0 -0.080036 1.470641 -1.541066 9 1 0 1.906916 2.506577 -0.149405 10 1 0 3.663161 1.229277 1.075024 11 1 0 3.663051 -1.228843 1.075803 12 1 0 1.906736 -2.506762 -0.147879 13 1 0 -0.885910 -1.044540 -2.121135 14 1 0 -0.885982 1.043358 -2.121563 15 1 0 -0.089057 2.550789 -1.547987 16 1 0 -0.089074 -2.551682 -1.546674 17 16 0 -2.026684 0.000056 0.724488 18 8 0 -3.158744 -0.000139 -0.109373 19 8 0 -1.708214 0.001255 2.092237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346697 7 C 1.343777 2.486882 3.781055 4.218276 3.674679 8 C 2.486882 1.343777 2.441542 3.674680 4.218276 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499570 3.923211 3.441876 2.129680 13 H 2.144473 2.776002 4.224615 4.922639 4.602998 14 H 2.776004 2.144474 3.454318 4.602999 4.922641 15 H 3.487453 2.137359 2.701954 4.043953 4.877961 16 H 2.137359 3.487453 4.664333 4.877962 4.043954 17 S 3.381661 3.381726 4.281645 4.955251 4.955169 18 O 4.149611 4.149658 5.272667 6.105607 6.105545 19 O 4.000983 4.000729 4.489653 4.895374 4.895526 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923212 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081248 2.704080 4.929303 6.006640 14 H 4.224618 2.704082 1.081248 3.718965 5.563043 15 H 4.664332 4.022338 1.080208 2.437600 4.765052 16 H 2.701956 1.080208 4.022337 5.614475 5.937021 17 S 4.281479 3.329340 3.329384 4.745476 5.831655 18 O 5.272542 3.700160 3.700186 5.652091 7.032257 19 O 4.489997 4.244493 4.243931 4.936675 5.603073 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718965 0.000000 14 H 6.006643 4.929306 2.087898 0.000000 15 H 5.937020 5.614474 3.726911 1.799008 0.000000 16 H 4.765054 2.437602 1.799008 3.726912 5.102472 17 S 5.831527 4.745203 3.238845 3.238779 3.927440 18 O 7.032158 5.651878 3.209943 3.209866 4.242619 19 O 5.603282 4.937218 4.418413 4.417936 4.730013 16 17 18 19 16 H 0.000000 17 S 3.927324 0.000000 18 O 4.242532 1.406017 0.000000 19 O 4.730832 1.404336 2.636499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178670 0.5981100 0.5852194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2402495076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122283725698E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-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 0.000193070 -0.000005026 -0.000250072 2 6 0.000192960 0.000004773 -0.000249944 3 6 0.000090831 -0.000007503 -0.000096235 4 6 -0.000021358 0.000004711 0.000044958 5 6 -0.000021278 -0.000004662 0.000044873 6 6 0.000091036 0.000007421 -0.000096398 7 6 0.000291827 0.000007186 -0.000379688 8 6 0.000291547 -0.000007550 -0.000379467 9 1 0.000008024 -0.000000792 -0.000009177 10 1 -0.000011889 -0.000001090 0.000011435 11 1 -0.000011875 0.000001098 0.000011426 12 1 0.000008050 0.000000784 -0.000009196 13 1 0.000031977 0.000000375 -0.000038973 14 1 0.000031955 -0.000000410 -0.000038954 15 1 0.000024743 -0.000000557 -0.000033603 16 1 0.000024777 0.000000527 -0.000033631 17 16 -0.000509301 -0.000001502 0.000871897 18 8 0.000000077 0.000001078 0.000124751 19 8 -0.000705174 0.000001139 0.000505998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871897 RMS 0.000209262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005716780 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01526 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852783 -0.744425 -0.901536 2 6 0 0.852801 0.743855 -0.901941 3 6 0 1.922432 1.416411 -0.144486 4 6 0 2.869961 0.729230 0.521519 5 6 0 2.869905 -0.729076 0.521969 6 6 0 1.922340 -1.416596 -0.143634 7 6 0 -0.071959 -1.471474 -1.551099 8 6 0 -0.071980 1.470573 -1.551818 9 1 0 1.909589 2.506564 -0.152491 10 1 0 3.660455 1.229273 1.079639 11 1 0 3.660350 -1.228834 1.080414 12 1 0 1.909418 -2.506752 -0.150973 13 1 0 -0.875996 -1.044203 -2.134230 14 1 0 -0.876076 1.043008 -2.134652 15 1 0 -0.080893 2.550695 -1.559178 16 1 0 -0.080898 -2.551599 -1.557876 17 16 0 -2.031976 0.000039 0.733534 18 8 0 -3.159031 -0.000115 -0.107084 19 8 0 -1.722961 0.001280 2.103489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468883 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129675 13 H 2.144313 2.775685 4.224323 4.922425 4.602877 14 H 2.775688 2.144315 3.454249 4.602879 4.922428 15 H 3.487415 2.137386 2.702085 4.044079 4.878041 16 H 2.137386 3.487415 4.664344 4.878042 4.044080 17 S 3.398457 3.398526 4.291197 4.960408 4.960323 18 O 4.156899 4.156932 5.275341 6.105394 6.105339 19 O 4.027494 4.027230 4.510530 4.911972 4.912133 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923191 4.659123 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081239 2.703654 4.928968 6.006417 14 H 4.224326 2.703656 1.081239 3.718990 5.562956 15 H 4.664344 4.022187 1.080184 2.437772 4.765207 16 H 2.702087 1.080183 4.022187 5.614460 5.937104 17 S 4.291024 3.350606 3.350655 4.754329 5.833916 18 O 5.275233 3.712154 3.712151 5.654769 7.030299 19 O 4.510893 4.272099 4.271514 4.955937 5.615817 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006420 4.928971 2.087211 0.000000 15 H 5.937102 5.614459 3.726415 1.799058 0.000000 16 H 4.765209 2.437775 1.799058 3.726416 5.102295 17 S 5.833783 4.754044 3.263557 3.263492 3.945770 18 O 7.030211 5.654585 3.226715 3.226611 4.253251 19 O 5.616039 4.956511 4.446195 4.445700 4.755106 16 17 18 19 16 H 0.000000 17 S 3.945645 0.000000 18 O 4.253207 1.406021 0.000000 19 O 4.755960 1.404375 2.636083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094687 0.5963535 0.5822816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9592963710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123204710833E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.55D-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=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186266 -0.000004932 -0.000240036 2 6 0.000186160 0.000004687 -0.000239923 3 6 0.000088074 -0.000007313 -0.000093368 4 6 -0.000019359 0.000004558 0.000040310 5 6 -0.000019280 -0.000004516 0.000040224 6 6 0.000088266 0.000007230 -0.000093526 7 6 0.000281191 0.000006972 -0.000363157 8 6 0.000280895 -0.000007318 -0.000362910 9 1 0.000007754 -0.000000770 -0.000008862 10 1 -0.000011335 -0.000001061 0.000010588 11 1 -0.000011319 0.000001070 0.000010576 12 1 0.000007784 0.000000764 -0.000008885 13 1 0.000030952 0.000000305 -0.000037229 14 1 0.000030930 -0.000000340 -0.000037209 15 1 0.000023803 -0.000000530 -0.000032055 16 1 0.000023844 0.000000501 -0.000032088 17 16 -0.000492815 -0.000001638 0.000843486 18 8 0.000006349 0.000001122 0.000118638 19 8 -0.000688158 0.000001208 0.000485425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843486 RMS 0.000202167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961155 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25956 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858217 -0.744416 -0.908485 2 6 0 0.858231 0.743839 -0.908886 3 6 0 1.924909 1.416401 -0.147268 4 6 0 2.869595 0.729232 0.522776 5 6 0 2.869542 -0.729076 0.523223 6 6 0 1.924822 -1.416588 -0.146421 7 6 0 -0.063910 -1.471419 -1.561766 8 6 0 -0.063940 1.470507 -1.562477 9 1 0 1.912272 2.506551 -0.155582 10 1 0 3.657804 1.229269 1.084114 11 1 0 3.657703 -1.228825 1.084886 12 1 0 1.912110 -2.506741 -0.154073 13 1 0 -0.866084 -1.043883 -2.147251 14 1 0 -0.866172 1.042675 -2.147664 15 1 0 -0.072754 2.550604 -1.570243 16 1 0 -0.072746 -2.551519 -1.568953 17 16 0 -2.037274 0.000020 0.742597 18 8 0 -3.159205 -0.000090 -0.104860 19 8 0 -1.737874 0.001309 2.114728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468898 1.346696 0.000000 5 C 2.468897 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486758 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441571 3.674697 4.218250 9 H 3.499526 2.187606 1.090255 2.129672 3.441864 10 H 3.962773 3.470634 2.134067 1.089225 2.184278 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144163 2.775385 4.224047 4.922223 4.602764 14 H 2.775388 2.144164 3.454185 4.602766 4.922226 15 H 3.487376 2.137411 2.702209 4.044199 4.878116 16 H 2.137412 3.487376 4.664354 4.878117 4.044201 17 S 3.415278 3.415350 4.300801 4.965626 4.965536 18 O 4.164074 4.164094 5.277921 6.105102 6.105055 19 O 4.054085 4.053808 4.531566 4.928789 4.928958 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659065 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659065 5.013292 4.305615 13 H 3.454184 1.081231 2.703249 4.928649 6.006205 14 H 4.224050 2.703251 1.081231 3.719015 5.562874 15 H 4.664353 4.022042 1.080161 2.437936 4.765355 16 H 2.702211 1.080160 4.022041 5.614444 5.937181 17 S 4.300620 3.371852 3.371906 4.763227 5.836231 18 O 5.277833 3.724007 3.723972 5.657357 7.028271 19 O 4.531949 4.299731 4.299120 4.975350 5.628800 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719015 0.000000 14 H 6.006208 4.928653 2.086559 0.000000 15 H 5.937180 5.614443 3.725943 1.799105 0.000000 16 H 4.765357 2.437939 1.799105 3.725945 5.102123 17 S 5.836093 4.762930 3.288258 3.288194 3.964095 18 O 7.028194 5.657204 3.243342 3.243209 4.263750 19 O 5.629036 4.975958 4.474026 4.473510 4.780224 16 17 18 19 16 H 0.000000 17 S 3.963961 0.000000 18 O 4.263753 1.406027 0.000000 19 O 4.781118 1.404416 2.635670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012528 0.5945741 0.5793553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6805933029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124092759711E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-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=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 0.000179492 -0.000004860 -0.000230189 2 6 0.000179385 0.000004621 -0.000230066 3 6 0.000085359 -0.000007134 -0.000090558 4 6 -0.000017499 0.000004445 0.000035923 5 6 -0.000017422 -0.000004408 0.000035839 6 6 0.000085555 0.000007054 -0.000090719 7 6 0.000270561 0.000006774 -0.000346921 8 6 0.000270249 -0.000007103 -0.000346652 9 1 0.000007498 -0.000000752 -0.000008559 10 1 -0.000010803 -0.000001032 0.000009779 11 1 -0.000010788 0.000001040 0.000009769 12 1 0.000007528 0.000000745 -0.000008582 13 1 0.000029902 0.000000244 -0.000035505 14 1 0.000029877 -0.000000278 -0.000035483 15 1 0.000022863 -0.000000507 -0.000030544 16 1 0.000022906 0.000000480 -0.000030581 17 16 -0.000476217 -0.000001774 0.000815359 18 8 0.000012614 0.000001164 0.000112722 19 8 -0.000671059 0.000001279 0.000464967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815359 RMS 0.000195137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006241047 at pt 95 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50386 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863652 -0.744407 -0.915397 2 6 0 0.863662 0.743823 -0.915795 3 6 0 1.927401 1.416390 -0.150068 4 6 0 2.869267 0.729233 0.523947 5 6 0 2.869217 -0.729076 0.524392 6 6 0 1.927320 -1.416579 -0.149226 7 6 0 -0.055880 -1.471364 -1.572340 8 6 0 -0.055919 1.470442 -1.573042 9 1 0 1.914966 2.506537 -0.158682 10 1 0 3.655207 1.229265 1.088453 11 1 0 3.655110 -1.228816 1.089220 12 1 0 1.914815 -2.506731 -0.157182 13 1 0 -0.856181 -1.043578 -2.160185 14 1 0 -0.856278 1.042357 -2.160589 15 1 0 -0.064644 2.550516 -1.581183 16 1 0 -0.064621 -2.551441 -1.579908 17 16 0 -2.042576 -0.000002 0.751678 18 8 0 -3.159254 -0.000063 -0.102705 19 8 0 -1.752957 0.001340 2.125951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468910 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780924 4.218238 3.674706 8 C 2.486698 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090253 2.129668 3.441857 10 H 3.962773 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089220 12 H 2.187605 3.499502 3.923147 3.441857 2.129667 13 H 2.144020 2.775098 4.223783 4.922031 4.602657 14 H 2.775102 2.144022 3.454124 4.602659 4.922034 15 H 3.487337 2.137436 2.702329 4.044315 4.878187 16 H 2.137437 3.487337 4.664362 4.878189 4.044316 17 S 3.432119 3.432196 4.310456 4.970901 4.970807 18 O 4.171126 4.171132 5.280402 6.104722 6.104685 19 O 4.080758 4.080466 4.552765 4.945827 4.946008 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393808 5.305222 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702860 4.928345 6.006003 14 H 4.223786 2.702863 1.081224 3.719039 5.562797 15 H 4.664361 4.021899 1.080139 2.438093 4.765496 16 H 2.702330 1.080138 4.021899 5.614427 5.937255 17 S 4.310266 3.393071 3.393131 4.772173 5.838600 18 O 5.280333 3.735704 3.735634 5.659848 7.026164 19 O 4.553171 4.327388 4.326748 4.994920 5.642025 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562795 3.719039 0.000000 14 H 6.006007 4.928349 2.085935 0.000000 15 H 5.937253 5.614426 3.725491 1.799149 0.000000 16 H 4.765498 2.438096 1.799150 3.725493 5.101957 17 S 5.838454 4.771861 3.312934 3.312871 3.982411 18 O 7.026100 5.659728 3.259800 3.259636 4.274103 19 O 5.642277 4.995564 4.501891 4.501353 4.805366 16 17 18 19 16 H 0.000000 17 S 3.982266 0.000000 18 O 4.274157 1.406037 0.000000 19 O 4.806304 1.404460 2.635257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932194 0.5927725 0.5764413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4042122268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124948114160E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 0.000172710 -0.000004758 -0.000220427 2 6 0.000172610 0.000004525 -0.000220309 3 6 0.000082657 -0.000006957 -0.000087768 4 6 -0.000015723 0.000004326 0.000031754 5 6 -0.000015645 -0.000004295 0.000031667 6 6 0.000082857 0.000006878 -0.000087936 7 6 0.000259862 0.000006571 -0.000330876 8 6 0.000259520 -0.000006882 -0.000330572 9 1 0.000007246 -0.000000732 -0.000008269 10 1 -0.000010285 -0.000001004 0.000009000 11 1 -0.000010270 0.000001014 0.000008990 12 1 0.000007278 0.000000727 -0.000008297 13 1 0.000028819 0.000000193 -0.000033795 14 1 0.000028792 -0.000000228 -0.000033770 15 1 0.000021927 -0.000000486 -0.000029074 16 1 0.000021976 0.000000461 -0.000029116 17 16 -0.000459471 -0.000001917 0.000787348 18 8 0.000018912 0.000001210 0.000106923 19 8 -0.000653772 0.000001355 0.000444526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787348 RMS 0.000188128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006551408 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74816 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869085 -0.744398 -0.922272 2 6 0 0.869092 0.743807 -0.922666 3 6 0 1.929910 1.416379 -0.152889 4 6 0 2.868978 0.729234 0.525032 5 6 0 2.868930 -0.729076 0.525474 6 6 0 1.929835 -1.416571 -0.152053 7 6 0 -0.047873 -1.471311 -1.582816 8 6 0 -0.047923 1.470379 -1.583507 9 1 0 1.917673 2.506524 -0.161795 10 1 0 3.652666 1.229261 1.092653 11 1 0 3.652574 -1.228808 1.093416 12 1 0 1.917533 -2.506720 -0.160304 13 1 0 -0.846298 -1.043285 -2.173021 14 1 0 -0.846406 1.042052 -2.173414 15 1 0 -0.056567 2.550429 -1.591998 16 1 0 -0.056526 -2.551365 -1.590739 17 16 0 -2.047880 -0.000026 0.760778 18 8 0 -3.159170 -0.000033 -0.100622 19 8 0 -1.768218 0.001374 2.137159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488205 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468923 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499479 2.187606 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184266 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129663 13 H 2.143886 2.774824 4.223530 4.921848 4.602556 14 H 2.774828 2.143888 3.454066 4.602558 4.921851 15 H 3.487298 2.137460 2.702443 4.044425 4.878256 16 H 2.137460 3.487298 4.664368 4.878257 4.044427 17 S 3.448976 3.449057 4.320162 4.976232 4.976133 18 O 4.178041 4.178031 5.282773 6.104247 6.104219 19 O 4.107513 4.107206 4.574135 4.963096 4.963288 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923126 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573219 2.493039 0.000000 11 H 2.134076 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013244 4.305594 13 H 3.454065 1.081217 2.702487 4.928053 6.005811 14 H 4.223534 2.702490 1.081217 3.719062 5.562724 15 H 4.664367 4.021760 1.080119 2.438244 4.765632 16 H 2.702444 1.080118 4.021759 5.614408 5.937325 17 S 4.319962 3.414255 3.414322 4.781166 5.841020 18 O 5.282726 3.747229 3.747122 5.662235 7.023972 19 O 4.574566 4.355066 4.354394 5.014654 5.655500 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562722 3.719063 0.000000 14 H 6.005814 4.928057 2.085337 0.000000 15 H 5.937324 5.614408 3.725057 1.799192 0.000000 16 H 4.765634 2.438247 1.799193 3.725059 5.101794 17 S 5.840867 4.780837 3.337569 3.337507 4.000713 18 O 7.023921 5.662151 3.276063 3.275864 4.284297 19 O 5.655770 5.015339 4.529779 4.529215 4.830533 16 17 18 19 16 H 0.000000 17 S 4.000556 0.000000 18 O 4.284407 1.406049 0.000000 19 O 4.831521 1.404506 2.634846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853688 0.5909492 0.5735404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1302261969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125770849386E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-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 0.000165876 -0.000004664 -0.000210718 2 6 0.000165762 0.000004436 -0.000210572 3 6 0.000079971 -0.000006776 -0.000084997 4 6 -0.000014001 0.000004216 0.000027761 5 6 -0.000013922 -0.000004188 0.000027671 6 6 0.000080175 0.000006701 -0.000085168 7 6 0.000249066 0.000006368 -0.000314956 8 6 0.000248704 -0.000006664 -0.000314631 9 1 0.000006996 -0.000000714 -0.000007980 10 1 -0.000009771 -0.000000978 0.000008248 11 1 -0.000009757 0.000000985 0.000008238 12 1 0.000007027 0.000000708 -0.000008005 13 1 0.000027708 0.000000148 -0.000032097 14 1 0.000027677 -0.000000179 -0.000032069 15 1 0.000020983 -0.000000468 -0.000027618 16 1 0.000021031 0.000000444 -0.000027661 17 16 -0.000442565 -0.000002069 0.000759330 18 8 0.000025273 0.000001261 0.000101208 19 8 -0.000636232 0.000001433 0.000424017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759330 RMS 0.000181116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006902314 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99246 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874515 -0.744388 -0.929108 2 6 0 0.874517 0.743791 -0.929497 3 6 0 1.932436 1.416367 -0.155733 4 6 0 2.868728 0.729235 0.526028 5 6 0 2.868684 -0.729076 0.526468 6 6 0 1.932367 -1.416562 -0.154902 7 6 0 -0.039894 -1.471258 -1.593191 8 6 0 -0.039955 1.470316 -1.593870 9 1 0 1.920395 2.506510 -0.164923 10 1 0 3.650186 1.229257 1.096712 11 1 0 3.650098 -1.228800 1.097471 12 1 0 1.920267 -2.506709 -0.163443 13 1 0 -0.836444 -1.043004 -2.185747 14 1 0 -0.836564 1.041758 -2.186129 15 1 0 -0.048527 2.550345 -1.602686 16 1 0 -0.048467 -2.551290 -1.601446 17 16 0 -2.053183 -0.000054 0.769897 18 8 0 -3.158940 -0.000001 -0.098617 19 8 0 -1.783664 0.001412 2.148350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488179 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674726 8 C 2.486580 1.343685 2.441614 3.674726 4.218215 9 H 3.499455 2.187605 1.090248 2.129661 3.441844 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.143758 2.774561 4.223288 4.921673 4.602460 14 H 2.774565 2.143760 3.454012 4.602462 4.921676 15 H 3.487259 2.137482 2.702553 4.044532 4.878321 16 H 2.137483 3.487259 4.664373 4.878322 4.044534 17 S 3.465843 3.465930 4.329919 4.981621 4.981516 18 O 4.184805 4.184778 5.285023 6.103667 6.103649 19 O 4.134354 4.134029 4.595682 4.980604 4.980809 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923104 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305584 2.458056 12 H 1.090247 2.637910 4.658897 5.013220 4.305584 13 H 3.454011 1.081211 2.702127 4.927773 6.005627 14 H 4.223292 2.702130 1.081211 3.719086 5.562654 15 H 4.664372 4.021623 1.080099 2.438389 4.765763 16 H 2.702554 1.080098 4.021622 5.614389 5.937392 17 S 4.329707 3.435398 3.435472 4.790206 5.843494 18 O 5.285000 3.758563 3.758414 5.664507 7.021686 19 O 4.596141 4.382764 4.382056 5.034561 5.669239 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562653 3.719086 0.000000 14 H 6.005631 4.927778 2.084762 0.000000 15 H 5.937391 5.614389 3.724638 1.799234 0.000000 16 H 4.765766 2.438392 1.799234 3.724641 5.101635 17 S 5.843333 4.789859 3.362147 3.362086 4.018996 18 O 7.021651 5.664462 3.292105 3.291868 4.294317 19 O 5.669527 5.035291 4.557678 4.557085 4.855722 16 17 18 19 16 H 0.000000 17 S 4.018826 0.000000 18 O 4.294487 1.406064 0.000000 19 O 4.856765 1.404555 2.634435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777018 0.5891047 0.5706535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8587103902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126560934431E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-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=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.48D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.38D-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 0.000158975 -0.000004555 -0.000201012 2 6 0.000158857 0.000004334 -0.000200856 3 6 0.000077265 -0.000006592 -0.000082198 4 6 -0.000012291 0.000004101 0.000023908 5 6 -0.000012213 -0.000004078 0.000023818 6 6 0.000077473 0.000006518 -0.000082373 7 6 0.000238142 0.000006157 -0.000299108 8 6 0.000237757 -0.000006438 -0.000298757 9 1 0.000006749 -0.000000695 -0.000007697 10 1 -0.000009259 -0.000000951 0.000007514 11 1 -0.000009245 0.000000957 0.000007504 12 1 0.000006780 0.000000689 -0.000007722 13 1 0.000026564 0.000000107 -0.000030408 14 1 0.000026532 -0.000000135 -0.000030377 15 1 0.000020033 -0.000000450 -0.000026182 16 1 0.000020085 0.000000427 -0.000026229 17 16 -0.000425529 -0.000002225 0.000731248 18 8 0.000031710 0.000001315 0.000095536 19 8 -0.000618386 0.000001514 0.000403389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731248 RMS 0.000174084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007299238 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23676 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879939 -0.744378 -0.935902 2 6 0 0.879936 0.743774 -0.936286 3 6 0 1.934979 1.416356 -0.158600 4 6 0 2.868523 0.729236 0.526934 5 6 0 2.868481 -0.729075 0.527371 6 6 0 1.934918 -1.416554 -0.157776 7 6 0 -0.031949 -1.471206 -1.603459 8 6 0 -0.032023 1.470253 -1.604125 9 1 0 1.923134 2.506497 -0.168069 10 1 0 3.647770 1.229253 1.100626 11 1 0 3.647688 -1.228791 1.101380 12 1 0 1.923017 -2.506698 -0.166599 13 1 0 -0.826631 -1.042733 -2.198352 14 1 0 -0.826764 1.041474 -2.198719 15 1 0 -0.040529 2.550262 -1.613245 16 1 0 -0.040449 -2.551218 -1.612025 17 16 0 -2.058484 -0.000084 0.779038 18 8 0 -3.158552 0.000034 -0.096698 19 8 0 -1.799305 0.001453 2.159524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468947 2.875046 2.438208 1.458312 0.000000 6 C 1.473187 2.527070 2.832911 2.438209 1.346698 7 C 1.343671 2.486521 3.780799 4.218205 3.674736 8 C 2.486522 1.343670 2.441628 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129657 13 H 2.143636 2.774308 4.223056 4.921505 4.602369 14 H 2.774313 2.143639 3.453961 4.602371 4.921509 15 H 3.487220 2.137504 2.702659 4.044636 4.878383 16 H 2.137505 3.487220 4.664376 4.878385 4.044638 17 S 3.482717 3.482810 4.339725 4.987069 4.986958 18 O 4.191399 4.191353 5.287141 6.102973 6.102966 19 O 4.161283 4.160939 4.617416 4.998364 4.998583 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923082 4.658843 2.637935 0.000000 10 H 3.393779 5.305175 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 3.453960 1.081206 2.701778 4.927503 6.005450 14 H 4.223060 2.701783 1.081206 3.719109 5.562589 15 H 4.664376 4.021489 1.080080 2.438529 4.765890 16 H 2.702661 1.080079 4.021488 5.614370 5.937457 17 S 4.339500 3.456491 3.456573 4.799296 5.846026 18 O 5.287143 3.769685 3.769491 5.666656 7.019301 19 O 4.617905 4.410477 4.409729 5.054650 5.683255 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562587 3.719110 0.000000 14 H 6.005454 4.927508 2.084208 0.000000 15 H 5.937455 5.614369 3.724234 1.799273 0.000000 16 H 4.765893 2.438532 1.799274 3.724237 5.101479 17 S 5.845855 4.798927 3.386654 3.386593 4.037254 18 O 7.019281 5.666652 3.307895 3.307616 4.304143 19 O 5.683565 5.055429 4.585575 4.584950 4.880933 16 17 18 19 16 H 0.000000 17 S 4.037070 0.000000 18 O 4.304378 1.406081 0.000000 19 O 4.882037 1.404606 2.634026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702198 0.5872393 0.5677812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5897446106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127318285291E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=1.48D-02 Max=2.55D-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=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 0.000151992 -0.000004440 -0.000191296 2 6 0.000151870 0.000004225 -0.000191130 3 6 0.000074545 -0.000006400 -0.000079370 4 6 -0.000010575 0.000003983 0.000020180 5 6 -0.000010498 -0.000003966 0.000020088 6 6 0.000074756 0.000006329 -0.000079550 7 6 0.000227090 0.000005937 -0.000283316 8 6 0.000226681 -0.000006202 -0.000282937 9 1 0.000006501 -0.000000676 -0.000007413 10 1 -0.000008741 -0.000000923 0.000006800 11 1 -0.000008727 0.000000928 0.000006790 12 1 0.000006532 0.000000670 -0.000007438 13 1 0.000025391 0.000000068 -0.000028726 14 1 0.000025356 -0.000000096 -0.000028693 15 1 0.000019078 -0.000000432 -0.000024762 16 1 0.000019132 0.000000411 -0.000024812 17 16 -0.000408394 -0.000002387 0.000703060 18 8 0.000038228 0.000001372 0.000089912 19 8 -0.000600218 0.000001598 0.000382613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703060 RMS 0.000167029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007750949 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48106 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885353 -0.744368 -0.942651 2 6 0 0.885344 0.743757 -0.943030 3 6 0 1.937543 1.416345 -0.161493 4 6 0 2.868365 0.729237 0.527744 5 6 0 2.868327 -0.729075 0.528178 6 6 0 1.937488 -1.416546 -0.160676 7 6 0 -0.024044 -1.471155 -1.613613 8 6 0 -0.024133 1.470192 -1.614265 9 1 0 1.925892 2.506483 -0.171234 10 1 0 3.645427 1.229248 1.104387 11 1 0 3.645350 -1.228783 1.105137 12 1 0 1.925787 -2.506688 -0.169776 13 1 0 -0.816868 -1.042472 -2.210821 14 1 0 -0.817016 1.041200 -2.211173 15 1 0 -0.032578 2.550180 -1.623669 16 1 0 -0.032476 -2.551147 -1.622473 17 16 0 -2.063780 -0.000118 0.788200 18 8 0 -3.157991 0.000072 -0.094875 19 8 0 -1.815153 0.001499 2.170678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468958 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346698 7 C 1.343657 2.486464 3.780759 4.218195 3.674747 8 C 2.486465 1.343657 2.441642 3.674747 4.218194 9 H 3.499405 2.187604 1.090244 2.129655 3.441831 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.143521 2.774065 4.222832 4.921345 4.602282 14 H 2.774070 2.143523 3.453913 4.602285 4.921349 15 H 3.487181 2.137526 2.702761 4.044736 4.878444 16 H 2.137526 3.487181 4.664379 4.878445 4.044738 17 S 3.499592 3.499692 4.349583 4.992580 4.992462 18 O 4.197803 4.197737 5.289115 6.102156 6.102161 19 O 4.188302 4.187936 4.639346 5.016391 5.016625 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941347 0.000000 9 H 3.923060 4.658789 2.637960 0.000000 10 H 3.393769 5.305160 4.573269 2.493058 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458032 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 3.453912 1.081201 2.701441 4.927243 6.005281 14 H 4.222837 2.701446 1.081202 3.719133 5.562527 15 H 4.664379 4.021357 1.080062 2.438664 4.766013 16 H 2.702763 1.080061 4.021356 5.614349 5.937518 17 S 4.349343 3.477525 3.477615 4.808435 5.848621 18 O 5.289144 3.780569 3.780326 5.668668 7.016809 19 O 4.639868 4.438203 4.437410 5.074930 5.697568 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562525 3.719133 0.000000 14 H 6.005285 4.927249 2.083672 0.000000 15 H 5.937517 5.614349 3.723843 1.799312 0.000000 16 H 4.766015 2.438667 1.799313 3.723846 5.101327 17 S 5.848438 4.808041 3.411073 3.411011 4.055480 18 O 7.016806 5.668709 3.323400 3.323075 4.313754 19 O 5.697900 5.075762 4.613457 4.612794 4.906162 16 17 18 19 16 H 0.000000 17 S 4.055279 0.000000 18 O 4.314061 1.406100 0.000000 19 O 4.907335 1.404659 2.633619 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629247 0.5853534 0.5649244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3234153155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128042806040E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-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 0.000144933 -0.000004321 -0.000181567 2 6 0.000144803 0.000004110 -0.000181382 3 6 0.000071812 -0.000006200 -0.000076520 4 6 -0.000008839 0.000003862 0.000016572 5 6 -0.000008760 -0.000003850 0.000016478 6 6 0.000072029 0.000006133 -0.000076703 7 6 0.000215917 0.000005705 -0.000267578 8 6 0.000215490 -0.000005955 -0.000267180 9 1 0.000006254 -0.000000655 -0.000007128 10 1 -0.000008215 -0.000000893 0.000006104 11 1 -0.000008202 0.000000896 0.000006093 12 1 0.000006283 0.000000649 -0.000007150 13 1 0.000024191 0.000000034 -0.000027054 14 1 0.000024152 -0.000000059 -0.000027018 15 1 0.000018115 -0.000000415 -0.000023352 16 1 0.000018168 0.000000395 -0.000023401 17 16 -0.000391209 -0.000002552 0.000674755 18 8 0.000044812 0.000001426 0.000084356 19 8 -0.000581733 0.000001689 0.000361675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674755 RMS 0.000159953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008268289 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72536 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890755 -0.744358 -0.949352 2 6 0 0.890740 0.743740 -0.949724 3 6 0 1.940127 1.416334 -0.164412 4 6 0 2.868261 0.729237 0.528454 5 6 0 2.868226 -0.729074 0.528885 6 6 0 1.940080 -1.416538 -0.163602 7 6 0 -0.016187 -1.471104 -1.623647 8 6 0 -0.016291 1.470131 -1.624282 9 1 0 1.928669 2.506470 -0.174421 10 1 0 3.643165 1.229244 1.107988 11 1 0 3.643093 -1.228775 1.108733 12 1 0 1.928577 -2.506677 -0.172975 13 1 0 -0.807169 -1.042219 -2.223141 14 1 0 -0.807333 1.040936 -2.223475 15 1 0 -0.024682 2.550101 -1.633954 16 1 0 -0.024555 -2.551077 -1.632783 17 16 0 -2.069072 -0.000157 0.797384 18 8 0 -3.157242 0.000114 -0.093155 19 8 0 -1.831218 0.001550 2.181812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488099 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468969 2.875051 2.438198 1.458311 0.000000 6 C 1.473197 2.527035 2.832872 2.438198 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674757 8 C 2.486409 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187603 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089194 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.143410 2.773831 4.222616 4.921191 4.602199 14 H 2.773837 2.143413 3.453868 4.602202 4.921195 15 H 3.487143 2.137547 2.702860 4.044833 4.878502 16 H 2.137547 3.487142 4.664381 4.878503 4.044835 17 S 3.516461 3.516569 4.359492 4.998159 4.998032 18 O 4.203997 4.203909 5.290929 6.101205 6.101223 19 O 4.215413 4.215024 4.661483 5.034702 5.034954 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923039 4.658735 2.637985 0.000000 10 H 3.393759 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090240 2.637985 4.658735 5.013147 4.305553 13 H 3.453867 1.081198 2.701115 4.926992 6.005118 14 H 4.222622 2.701121 1.081198 3.719156 5.562467 15 H 4.664380 4.021227 1.080045 2.438795 4.766131 16 H 2.702862 1.080044 4.021226 5.614329 5.937578 17 S 4.359235 3.498488 3.498589 4.817625 5.851286 18 O 5.290988 3.791190 3.790894 5.670530 7.014203 19 O 4.662042 4.465935 4.465092 5.095410 5.712198 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562465 3.719156 0.000000 14 H 6.005122 4.926998 2.083155 0.000000 15 H 5.937576 5.614328 3.723465 1.799349 0.000000 16 H 4.766134 2.438798 1.799350 3.723468 5.101178 17 S 5.851091 4.817203 3.435385 3.435324 4.073665 18 O 7.014218 5.670620 3.338584 3.338209 4.323127 19 O 5.712554 5.096301 4.641309 4.640605 4.931405 16 17 18 19 16 H 0.000000 17 S 4.073446 0.000000 18 O 4.323512 1.406121 0.000000 19 O 4.932654 1.404713 2.633215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558191 0.5834471 0.5620838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0598135814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128734435327E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.88D-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 0.000137808 -0.000004184 -0.000171833 2 6 0.000137678 0.000003979 -0.000171647 3 6 0.000069057 -0.000005987 -0.000073611 4 6 -0.000007056 0.000003732 0.000013063 5 6 -0.000006983 -0.000003726 0.000012971 6 6 0.000069273 0.000005920 -0.000073800 7 6 0.000204638 0.000005462 -0.000251903 8 6 0.000204183 -0.000005696 -0.000251474 9 1 0.000006005 -0.000000633 -0.000006842 10 1 -0.000007678 -0.000000862 0.000005423 11 1 -0.000007665 0.000000866 0.000005413 12 1 0.000006038 0.000000628 -0.000006869 13 1 0.000022965 0.000000003 -0.000025395 14 1 0.000022924 -0.000000027 -0.000025356 15 1 0.000017148 -0.000000396 -0.000021957 16 1 0.000017207 0.000000378 -0.000022014 17 16 -0.000374056 -0.000002732 0.000646372 18 8 0.000051449 0.000001492 0.000078878 19 8 -0.000562936 0.000001785 0.000340583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646372 RMS 0.000152867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008861144 at pt 143 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96965 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896140 -0.744348 -0.955999 2 6 0 0.896119 0.743723 -0.956365 3 6 0 1.942734 1.416323 -0.167358 4 6 0 2.868217 0.729237 0.529058 5 6 0 2.868186 -0.729074 0.529485 6 6 0 1.942696 -1.416530 -0.166557 7 6 0 -0.008384 -1.471055 -1.633552 8 6 0 -0.008505 1.470072 -1.634168 9 1 0 1.931467 2.506456 -0.177630 10 1 0 3.640995 1.229240 1.111418 11 1 0 3.640928 -1.228767 1.112158 12 1 0 1.931390 -2.506667 -0.176198 13 1 0 -0.797546 -1.041976 -2.235296 14 1 0 -0.797729 1.040680 -2.235610 15 1 0 -0.016847 2.550023 -1.644090 16 1 0 -0.016693 -2.551010 -1.642949 17 16 0 -2.074357 -0.000200 0.806594 18 8 0 -3.156287 0.000160 -0.091552 19 8 0 -1.847514 0.001606 2.192924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468979 2.875053 2.438192 1.458311 0.000000 6 C 1.473202 2.527017 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218175 3.674768 8 C 2.486353 1.343631 2.441671 3.674767 4.218174 9 H 3.499355 2.187602 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393748 2.184232 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143305 2.773605 4.222409 4.921043 4.602120 14 H 2.773611 2.143308 3.453825 4.602124 4.921047 15 H 3.487104 2.137567 2.702956 4.044927 4.878557 16 H 2.137567 3.487103 4.664382 4.878559 4.044929 17 S 3.533319 3.533436 4.369455 5.003812 5.003676 18 O 4.209956 4.209843 5.292569 6.100111 6.100143 19 O 4.242618 4.242202 4.683839 5.053317 5.053588 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658683 2.638009 0.000000 10 H 3.393749 5.305131 4.573302 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090238 2.638009 4.658682 5.013123 4.305543 13 H 3.453823 1.081195 2.700800 4.926750 6.004961 14 H 4.222415 2.700806 1.081195 3.719179 5.562411 15 H 4.664382 4.021101 1.080029 2.438921 4.766246 16 H 2.702958 1.080028 4.021100 5.614308 5.937634 17 S 4.369179 3.519371 3.519483 4.826867 5.854031 18 O 5.292661 3.801518 3.801163 5.672228 7.011477 19 O 4.684437 4.493669 4.492770 5.116102 5.727169 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562408 3.719179 0.000000 14 H 6.004965 4.926757 2.082655 0.000000 15 H 5.937632 5.614307 3.723099 1.799385 0.000000 16 H 4.766249 2.438924 1.799386 3.723103 5.101033 17 S 5.853821 4.826413 3.459572 3.459510 4.091801 18 O 7.011512 5.672372 3.353408 3.352978 4.332235 19 O 5.727553 5.117059 4.669115 4.668366 4.956657 16 17 18 19 16 H 0.000000 17 S 4.091561 0.000000 18 O 4.332707 1.406143 0.000000 19 O 4.957991 1.404768 2.632816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489061 0.5815206 0.5592600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7990412505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129393166858E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=1.48D-02 Max=2.55D-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=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 0.000130630 -0.000004040 -0.000162103 2 6 0.000130500 0.000003838 -0.000161904 3 6 0.000066295 -0.000005760 -0.000070683 4 6 -0.000005234 0.000003598 0.000009670 5 6 -0.000005157 -0.000003596 0.000009573 6 6 0.000066517 0.000005692 -0.000070879 7 6 0.000193288 0.000005204 -0.000236330 8 6 0.000192802 -0.000005421 -0.000235868 9 1 0.000005757 -0.000000610 -0.000006553 10 1 -0.000007129 -0.000000828 0.000004763 11 1 -0.000007117 0.000000831 0.000004752 12 1 0.000005791 0.000000605 -0.000006581 13 1 0.000021721 -0.000000026 -0.000023752 14 1 0.000021677 0.000000003 -0.000023711 15 1 0.000016177 -0.000000378 -0.000020576 16 1 0.000016240 0.000000361 -0.000020637 17 16 -0.000356977 -0.000002907 0.000617917 18 8 0.000058106 0.000001555 0.000073552 19 8 -0.000543885 0.000001878 0.000319351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617917 RMS 0.000145786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009546034 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21395 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901505 -0.744338 -0.962588 2 6 0 0.901476 0.743706 -0.962946 3 6 0 1.945366 1.416312 -0.170334 4 6 0 2.868240 0.729237 0.529549 5 6 0 2.868213 -0.729073 0.529972 6 6 0 1.945336 -1.416522 -0.169541 7 6 0 -0.000644 -1.471007 -1.643318 8 6 0 -0.000785 1.470013 -1.643912 9 1 0 1.934288 2.506442 -0.180862 10 1 0 3.638928 1.229235 1.114665 11 1 0 3.638867 -1.228759 1.115400 12 1 0 1.934226 -2.506656 -0.179445 13 1 0 -0.788012 -1.041740 -2.247269 14 1 0 -0.788216 1.040432 -2.247560 15 1 0 -0.009083 2.549947 -1.654070 16 1 0 -0.008898 -2.550944 -1.652961 17 16 0 -2.079634 -0.000248 0.815827 18 8 0 -3.155109 0.000210 -0.090075 19 8 0 -1.864057 0.001669 2.204011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468989 2.875054 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438188 1.346702 7 C 1.343620 2.486299 3.780642 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218164 9 H 3.499330 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962758 3.393738 2.184224 1.089183 12 H 2.187600 3.499329 3.922995 3.441810 2.129649 13 H 2.143204 2.773388 4.222208 4.920901 4.602045 14 H 2.773395 2.143208 3.453785 4.602048 4.920905 15 H 3.487067 2.137587 2.703049 4.045017 4.878611 16 H 2.137587 3.487065 4.664382 4.878613 4.045019 17 S 3.550158 3.550285 4.379473 5.009547 5.009400 18 O 4.215655 4.215515 5.294019 6.098864 6.098911 19 O 4.269919 4.269474 4.706425 5.072259 5.072550 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941021 0.000000 9 H 3.922996 4.658631 2.638032 0.000000 10 H 3.393739 5.305117 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638033 4.658631 5.013099 4.305533 13 H 3.453783 1.081192 2.700495 4.926516 6.004809 14 H 4.222215 2.700501 1.081193 3.719201 5.562357 15 H 4.664382 4.020978 1.080013 2.439042 4.766357 16 H 2.703051 1.080012 4.020976 5.614286 5.937689 17 S 4.379175 3.540160 3.540283 4.836162 5.856867 18 O 5.294146 3.811521 3.811101 5.673747 7.008626 19 O 4.707068 4.521396 4.520435 5.137016 5.742511 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562354 3.719202 0.000000 14 H 6.004814 4.926523 2.082173 0.000000 15 H 5.937687 5.614286 3.722746 1.799421 0.000000 16 H 4.766360 2.439046 1.799422 3.722750 5.100892 17 S 5.856641 4.835672 3.483612 3.483550 4.109875 18 O 7.008683 5.673949 3.367832 3.367341 4.341051 19 O 5.742926 5.138046 4.696858 4.696057 4.981912 16 17 18 19 16 H 0.000000 17 S 4.109613 0.000000 18 O 4.341617 1.406166 0.000000 19 O 4.983341 1.404825 2.632423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421898 0.5795739 0.5564539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5412097448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130019076061E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123436 -0.000003892 -0.000152421 2 6 0.000123295 0.000003694 -0.000152202 3 6 0.000063533 -0.000005518 -0.000067730 4 6 -0.000003361 0.000003441 0.000006397 5 6 -0.000003285 -0.000003446 0.000006294 6 6 0.000063762 0.000005453 -0.000067933 7 6 0.000181895 0.000004938 -0.000220884 8 6 0.000181378 -0.000005139 -0.000220390 9 1 0.000005509 -0.000000585 -0.000006265 10 1 -0.000006569 -0.000000791 0.000004123 11 1 -0.000006556 0.000000794 0.000004113 12 1 0.000005544 0.000000581 -0.000006293 13 1 0.000020458 -0.000000052 -0.000022125 14 1 0.000020410 0.000000031 -0.000022081 15 1 0.000015204 -0.000000359 -0.000019209 16 1 0.000015273 0.000000343 -0.000019275 17 16 -0.000340054 -0.000003092 0.000589467 18 8 0.000064751 0.000001621 0.000068419 19 8 -0.000524623 0.000001980 0.000297994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589467 RMS 0.000138732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010342149 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45825 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906845 -0.744328 -0.969112 2 6 0 0.906808 0.743689 -0.969461 3 6 0 1.948025 1.416301 -0.173339 4 6 0 2.868340 0.729237 0.529919 5 6 0 2.868317 -0.729073 0.530338 6 6 0 1.948005 -1.416514 -0.172555 7 6 0 0.007023 -1.470961 -1.652932 8 6 0 0.006860 1.469957 -1.653502 9 1 0 1.937135 2.506429 -0.184119 10 1 0 3.636980 1.229231 1.117716 11 1 0 3.636925 -1.228751 1.118446 12 1 0 1.937090 -2.506646 -0.182717 13 1 0 -0.778585 -1.041514 -2.259042 14 1 0 -0.778812 1.040193 -2.259306 15 1 0 -0.001398 2.549874 -1.663881 16 1 0 -0.001180 -2.550881 -1.662810 17 16 0 -2.084904 -0.000302 0.825086 18 8 0 -3.153687 0.000265 -0.088738 19 8 0 -1.880861 0.001738 2.215070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526981 1.473212 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832816 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187599 1.090235 2.129649 3.441804 10 H 3.962754 3.470720 2.134100 1.089177 2.184218 11 H 3.470720 3.962753 3.393728 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.143108 2.773178 4.222016 4.920764 4.601973 14 H 2.773186 2.143112 3.453746 4.601977 4.920769 15 H 3.487030 2.137606 2.703138 4.045105 4.878663 16 H 2.137606 3.487028 4.664382 4.878665 4.045107 17 S 3.566970 3.567108 4.389548 5.015374 5.015215 18 O 4.221066 4.220897 5.295261 6.097454 6.097518 19 O 4.297316 4.296839 4.729255 5.091552 5.091866 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780604 2.940918 0.000000 9 H 3.922975 4.658581 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457982 12 H 1.090234 2.638055 4.658580 5.013075 4.305523 13 H 3.453744 1.081191 2.700201 4.926290 6.004664 14 H 4.222023 2.700208 1.081191 3.719223 5.562305 15 H 4.664382 4.020858 1.079998 2.439159 4.766464 16 H 2.703140 1.079996 4.020857 5.614265 5.937741 17 S 4.389225 3.560838 3.560974 4.845512 5.859806 18 O 5.295428 3.821164 3.820672 5.675070 7.005643 19 O 4.729948 4.549108 4.548077 5.158166 5.758254 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562302 3.719224 0.000000 14 H 6.004669 4.926298 2.081707 0.000000 15 H 5.937739 5.614265 3.722405 1.799455 0.000000 16 H 4.766467 2.439163 1.799456 3.722410 5.100755 17 S 5.859562 4.844983 3.507483 3.507418 4.127875 18 O 7.005725 5.675336 3.381809 3.381249 4.349541 19 O 5.758702 5.159276 4.724517 4.723657 5.007158 16 17 18 19 16 H 0.000000 17 S 4.127588 0.000000 18 O 4.350213 1.406191 0.000000 19 O 5.008694 1.404881 2.632036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356751 0.5776071 0.5536664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2864448092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130612336985E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.39D-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 0.000116243 -0.000003726 -0.000142780 2 6 0.000116092 0.000003529 -0.000142546 3 6 0.000060779 -0.000005260 -0.000064769 4 6 -0.000001432 0.000003285 0.000003239 5 6 -0.000001354 -0.000003294 0.000003134 6 6 0.000061015 0.000005197 -0.000064981 7 6 0.000170502 0.000004651 -0.000205618 8 6 0.000169948 -0.000004839 -0.000205086 9 1 0.000005261 -0.000000558 -0.000005972 10 1 -0.000005998 -0.000000753 0.000003508 11 1 -0.000005987 0.000000754 0.000003500 12 1 0.000005295 0.000000554 -0.000006000 13 1 0.000019182 -0.000000072 -0.000020523 14 1 0.000019129 0.000000052 -0.000020476 15 1 0.000014238 -0.000000339 -0.000017867 16 1 0.000014309 0.000000325 -0.000017936 17 16 -0.000323398 -0.000003292 0.000561101 18 8 0.000071363 0.000001698 0.000063533 19 8 -0.000505187 0.000002087 0.000276537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561101 RMS 0.000131729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011273710 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70254 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912154 -0.744318 -0.975563 2 6 0 0.912108 0.743672 -0.975903 3 6 0 1.950715 1.416290 -0.176375 4 6 0 2.868527 0.729236 0.530158 5 6 0 2.868509 -0.729072 0.530573 6 6 0 1.950705 -1.416506 -0.175602 7 6 0 0.014606 -1.470916 -1.662381 8 6 0 0.014418 1.469902 -1.662924 9 1 0 1.940009 2.506415 -0.187400 10 1 0 3.635166 1.229226 1.120556 11 1 0 3.635117 -1.228743 1.121279 12 1 0 1.939982 -2.506636 -0.186016 13 1 0 -0.769281 -1.041296 -2.270592 14 1 0 -0.769535 1.039963 -2.270826 15 1 0 0.006196 2.549802 -1.673512 16 1 0 0.006453 -2.550820 -1.672482 17 16 0 -2.090164 -0.000363 0.834370 18 8 0 -3.152001 0.000327 -0.087553 19 8 0 -1.897944 0.001816 2.226095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473215 2.526962 2.832797 2.438177 1.346704 7 C 1.343599 2.486195 3.780568 4.218147 3.674798 8 C 2.486195 1.343598 2.441710 3.674797 4.218145 9 H 3.499279 2.187597 1.090233 2.129648 3.441798 10 H 3.962749 3.470727 2.134104 1.089171 2.184210 11 H 3.470727 3.962748 3.393718 2.184209 1.089172 12 H 2.187596 3.499278 3.922952 3.441797 2.129647 13 H 2.143016 2.772976 4.221830 4.920633 4.601904 14 H 2.772985 2.143021 3.453709 4.601908 4.920638 15 H 3.486993 2.137625 2.703224 4.045190 4.878713 16 H 2.137625 3.486992 4.664381 4.878715 4.045192 17 S 3.583746 3.583896 4.399683 5.021302 5.021129 18 O 4.226159 4.225957 5.296277 6.095871 6.095953 19 O 4.324810 4.324296 4.752344 5.111222 5.111562 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922954 4.658531 2.638074 0.000000 10 H 3.393719 5.305088 4.573347 2.493094 0.000000 11 H 2.134104 4.573349 5.305086 4.305513 2.457969 12 H 1.090232 2.638075 4.658530 5.013051 4.305513 13 H 3.453707 1.081190 2.699918 4.926072 6.004523 14 H 4.221838 2.699925 1.081191 3.719244 5.562255 15 H 4.664382 4.020743 1.079984 2.439271 4.766567 16 H 2.703227 1.079982 4.020741 5.614244 5.937791 17 S 4.399332 3.581389 3.581539 4.854920 5.862866 18 O 5.296488 3.830410 3.829837 5.676180 7.002525 19 O 4.753093 4.576793 4.575683 5.179562 5.774432 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 5.562252 3.719245 0.000000 14 H 6.004529 4.926081 2.081259 0.000000 15 H 5.937788 5.614244 3.722077 1.799488 0.000000 16 H 4.766571 2.439276 1.799490 3.722082 5.100623 17 S 5.862600 4.854345 3.531156 3.531088 4.145785 18 O 7.002633 5.676517 3.395290 3.394653 4.357671 19 O 5.774917 5.180762 4.752069 4.751142 5.032386 16 17 18 19 16 H 0.000000 17 S 4.145472 0.000000 18 O 4.358461 1.406215 0.000000 19 O 5.034042 1.404938 2.631659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293678 0.5756199 0.5508982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0348859625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131173235019E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.13D-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 0.000109093 -0.000003549 -0.000133239 2 6 0.000108944 0.000003352 -0.000132999 3 6 0.000058032 -0.000004980 -0.000061796 4 6 0.000000550 0.000003097 0.000000218 5 6 0.000000626 -0.000003112 0.000000110 6 6 0.000058273 0.000004919 -0.000062016 7 6 0.000159144 0.000004354 -0.000190563 8 6 0.000158542 -0.000004524 -0.000189985 9 1 0.000005020 -0.000000530 -0.000005684 10 1 -0.000005414 -0.000000712 0.000002917 11 1 -0.000005401 0.000000712 0.000002906 12 1 0.000005056 0.000000528 -0.000005715 13 1 0.000017898 -0.000000089 -0.000018955 14 1 0.000017842 0.000000068 -0.000018906 15 1 0.000013273 -0.000000316 -0.000016539 16 1 0.000013351 0.000000304 -0.000016616 17 16 -0.000307079 -0.000003500 0.000532894 18 8 0.000077904 0.000001771 0.000058964 19 8 -0.000485653 0.000002207 0.000255003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532894 RMS 0.000124803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012367193 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94684 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917428 -0.744308 -0.981935 2 6 0 0.917372 0.743655 -0.982263 3 6 0 1.953438 1.416279 -0.179443 4 6 0 2.868813 0.729236 0.530257 5 6 0 2.868799 -0.729071 0.530667 6 6 0 1.953440 -1.416499 -0.178682 7 6 0 0.022093 -1.470874 -1.671651 8 6 0 0.021876 1.469849 -1.672162 9 1 0 1.942914 2.506401 -0.190708 10 1 0 3.633506 1.229221 1.123166 11 1 0 3.633464 -1.228735 1.123883 12 1 0 1.942907 -2.506625 -0.189343 13 1 0 -0.760119 -1.041086 -2.281896 14 1 0 -0.760404 1.039741 -2.282095 15 1 0 0.013686 2.549733 -1.682944 16 1 0 0.013987 -2.550762 -1.681963 17 16 0 -2.095414 -0.000432 0.843677 18 8 0 -3.150030 0.000395 -0.086536 19 8 0 -1.915325 0.001904 2.237081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469017 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473219 2.526943 2.832778 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218139 3.674808 8 C 2.486145 1.343589 2.441722 3.674807 4.218136 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962743 3.393707 2.184201 1.089166 12 H 2.187594 3.499252 3.922931 3.441790 2.129646 13 H 2.142928 2.772782 4.221651 4.920507 4.601838 14 H 2.772791 2.142933 3.453674 4.601842 4.920513 15 H 3.486958 2.137644 2.703307 4.045271 4.878761 16 H 2.137643 3.486956 4.664381 4.878763 4.045274 17 S 3.600476 3.600639 4.409880 5.027345 5.027157 18 O 4.230902 4.230664 5.297050 6.094104 6.094207 19 O 4.352400 4.351843 4.775707 5.131300 5.131669 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780532 2.940723 0.000000 9 H 3.922932 4.658483 2.638093 0.000000 10 H 3.393709 5.305074 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305072 4.305502 2.457956 12 H 1.090230 2.638095 4.658482 5.013026 4.305502 13 H 3.453672 1.081190 2.699645 4.925862 6.004388 14 H 4.221660 2.699654 1.081191 3.719264 5.562207 15 H 4.664381 4.020632 1.079970 2.439379 4.766666 16 H 2.703310 1.079967 4.020630 5.614223 5.937839 17 S 4.409499 3.601792 3.601956 4.864387 5.866062 18 O 5.297309 3.839216 3.838553 5.677059 6.999268 19 O 4.776517 4.604438 4.603237 5.201219 5.791083 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562204 3.719265 0.000000 14 H 6.004394 4.925872 2.080827 0.000000 15 H 5.937836 5.614223 3.721761 1.799521 0.000000 16 H 4.766670 2.439384 1.799522 3.721767 5.100495 17 S 5.865773 4.863761 3.554600 3.554527 4.163588 18 O 6.999405 5.677475 3.408220 3.407496 4.365403 19 O 5.791610 5.202519 4.779486 4.778483 5.057580 16 17 18 19 16 H 0.000000 17 S 4.163246 0.000000 18 O 4.366325 1.406240 0.000000 19 O 5.059373 1.404995 2.631291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232751 0.5736123 0.5481502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7866936385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000373 0.000000 -0.000464 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131702174421E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.50D-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 0.000101984 -0.000003351 -0.000123822 2 6 0.000101824 0.000003158 -0.000123552 3 6 0.000055353 -0.000004683 -0.000058840 4 6 0.000002560 0.000002920 -0.000002662 5 6 0.000002640 -0.000002940 -0.000002775 6 6 0.000055607 0.000004622 -0.000059069 7 6 0.000147878 0.000004048 -0.000175787 8 6 0.000147235 -0.000004206 -0.000175170 9 1 0.000004777 -0.000000499 -0.000005392 10 1 -0.000004818 -0.000000668 0.000002353 11 1 -0.000004807 0.000000667 0.000002342 12 1 0.000004814 0.000000495 -0.000005422 13 1 0.000016613 -0.000000105 -0.000017417 14 1 0.000016552 0.000000089 -0.000017362 15 1 0.000012319 -0.000000295 -0.000015239 16 1 0.000012401 0.000000283 -0.000015320 17 16 -0.000291160 -0.000003715 0.000504886 18 8 0.000084316 0.000001849 0.000054786 19 8 -0.000466086 0.000002331 0.000233462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504886 RMS 0.000117980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013648464 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19113 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922661 -0.744299 -0.988216 2 6 0 0.922593 0.743637 -0.988532 3 6 0 1.956198 1.416268 -0.182545 4 6 0 2.869211 0.729235 0.530204 5 6 0 2.869203 -0.729070 0.530609 6 6 0 1.956213 -1.416491 -0.181796 7 6 0 0.029470 -1.470834 -1.680722 8 6 0 0.029221 1.469798 -1.681196 9 1 0 1.945854 2.506387 -0.194043 10 1 0 3.632020 1.229216 1.125527 11 1 0 3.631986 -1.228727 1.126238 12 1 0 1.945868 -2.506615 -0.192699 13 1 0 -0.751121 -1.040885 -2.292928 14 1 0 -0.751442 1.039527 -2.293087 15 1 0 0.021059 2.549667 -1.692162 16 1 0 0.021410 -2.550706 -1.691237 17 16 0 -2.100653 -0.000510 0.853007 18 8 0 -3.147749 0.000470 -0.085701 19 8 0 -1.933023 0.002002 2.248020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526926 1.473223 0.000000 4 C 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486097 3.780499 4.218130 3.674817 8 C 2.486097 1.343579 2.441734 3.674816 4.218128 9 H 3.499227 2.187593 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184194 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499226 3.922909 3.441784 2.129645 13 H 2.142844 2.772595 4.221480 4.920386 4.601775 14 H 2.772605 2.142850 3.453640 4.601780 4.920392 15 H 3.486924 2.137663 2.703387 4.045350 4.878807 16 H 2.137662 3.486922 4.664379 4.878809 4.045353 17 S 3.617147 3.617325 4.420144 5.033516 5.033310 18 O 4.235263 4.234983 5.297560 6.092146 6.092272 19 O 4.380082 4.379479 4.799358 5.151816 5.152217 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922911 4.658436 2.638110 0.000000 10 H 3.393698 5.305061 4.573373 2.493108 0.000000 11 H 2.134110 4.573375 5.305058 4.305492 2.457943 12 H 1.090227 2.638112 4.658435 5.013002 4.305492 13 H 3.453638 1.081191 2.699384 4.925660 6.004258 14 H 4.221489 2.699394 1.081192 3.719283 5.562161 15 H 4.664380 4.020526 1.079956 2.439481 4.766760 16 H 2.703390 1.079954 4.020524 5.614202 5.937884 17 S 4.419727 3.622024 3.622203 4.873917 5.869416 18 O 5.297872 3.847538 3.846774 5.677688 6.995868 19 O 4.800239 4.632023 4.630720 5.223150 5.808248 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562158 3.719284 0.000000 14 H 6.004265 4.925671 2.080412 0.000000 15 H 5.937881 5.614202 3.721457 1.799553 0.000000 16 H 4.766765 2.439487 1.799554 3.721465 5.100373 17 S 5.869099 4.873233 3.577781 3.577702 4.181262 18 O 6.996037 5.678192 3.420540 3.419719 4.372696 19 O 5.808822 5.224564 4.806736 4.805647 5.082723 16 17 18 19 16 H 0.000000 17 S 4.180888 0.000000 18 O 4.373764 1.406265 0.000000 19 O 5.084670 1.405052 2.630935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174051 0.5715841 0.5454237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5420450074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132199681160E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 0.000094984 -0.000003143 -0.000114562 2 6 0.000094816 0.000002948 -0.000114273 3 6 0.000052706 -0.000004364 -0.000055895 4 6 0.000004620 0.000002719 -0.000005397 5 6 0.000004699 -0.000002745 -0.000005515 6 6 0.000052971 0.000004305 -0.000056137 7 6 0.000136735 0.000003729 -0.000161319 8 6 0.000136047 -0.000003872 -0.000160656 9 1 0.000004542 -0.000000466 -0.000005105 10 1 -0.000004215 -0.000000620 0.000001820 11 1 -0.000004204 0.000000619 0.000001809 12 1 0.000004580 0.000000462 -0.000005136 13 1 0.000015330 -0.000000115 -0.000015921 14 1 0.000015263 0.000000099 -0.000015862 15 1 0.000011377 -0.000000272 -0.000013969 16 1 0.000011465 0.000000262 -0.000014055 17 16 -0.000275758 -0.000003943 0.000477194 18 8 0.000090585 0.000001932 0.000051055 19 8 -0.000446539 0.000002464 0.000211923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477194 RMS 0.000111289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015159884 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43543 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927845 -0.744289 -0.994397 2 6 0 0.927764 0.743620 -0.994699 3 6 0 1.959001 1.416256 -0.185681 4 6 0 2.869737 0.729233 0.529987 5 6 0 2.869735 -0.729070 0.530386 6 6 0 1.959030 -1.416484 -0.184947 7 6 0 0.036722 -1.470796 -1.689574 8 6 0 0.036436 1.469749 -1.690007 9 1 0 1.948831 2.506373 -0.197405 10 1 0 3.630734 1.229210 1.127618 11 1 0 3.630707 -1.228720 1.128321 12 1 0 1.948869 -2.506605 -0.196085 13 1 0 -0.742312 -1.040692 -2.303655 14 1 0 -0.742673 1.039322 -2.303767 15 1 0 0.028299 2.549604 -1.701144 16 1 0 0.028706 -2.550653 -1.700282 17 16 0 -2.105881 -0.000599 0.862355 18 8 0 -3.145136 0.000555 -0.085063 19 8 0 -1.951058 0.002114 2.258904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487910 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469034 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780466 4.218122 3.674826 8 C 2.486051 1.343571 2.441744 3.674824 4.218119 9 H 3.499202 2.187590 1.090227 2.129646 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962731 3.393685 2.184184 1.089153 12 H 2.187589 3.499200 3.922888 3.441777 2.129644 13 H 2.142763 2.772416 4.221315 4.920270 4.601715 14 H 2.772427 2.142770 3.453608 4.601720 4.920277 15 H 3.486891 2.137681 2.703464 4.045425 4.878851 16 H 2.137680 3.486888 4.664378 4.878854 4.045428 17 S 3.633745 3.633940 4.430477 5.039832 5.039606 18 O 4.239205 4.238879 5.297787 6.089988 6.090139 19 O 4.407853 4.407196 4.823314 5.172806 5.173243 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940545 0.000000 9 H 3.922890 4.658390 2.638125 0.000000 10 H 3.393688 5.305047 4.573384 2.493115 0.000000 11 H 2.134112 4.573387 5.305044 4.305481 2.457930 12 H 1.090225 2.638127 4.658389 5.012978 4.305482 13 H 3.453605 1.081193 2.699134 4.925465 6.004133 14 H 4.221325 2.699145 1.081194 3.719300 5.562117 15 H 4.664378 4.020425 1.079943 2.439579 4.766851 16 H 2.703466 1.079940 4.020422 5.614181 5.937928 17 S 4.430020 3.642056 3.642252 4.883512 5.872951 18 O 5.298159 3.855327 3.854449 5.678049 6.992324 19 O 4.824274 4.659529 4.658110 5.245369 5.825974 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562114 3.719302 0.000000 14 H 6.004140 4.925477 2.080015 0.000000 15 H 5.937924 5.614182 3.721167 1.799584 0.000000 16 H 4.766856 2.439585 1.799586 3.721175 5.100257 17 S 5.872603 4.882762 3.600658 3.600570 4.198784 18 O 6.992529 5.678650 3.432187 3.431255 4.379504 19 O 5.826600 5.246911 4.833782 4.832594 5.107792 16 17 18 19 16 H 0.000000 17 S 4.198375 0.000000 18 O 4.380738 1.406290 0.000000 19 O 5.109915 1.405107 2.630591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117678 0.5695348 0.5427196 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3011447989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132666403785E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.73D-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 0.000088121 -0.000002915 -0.000105491 2 6 0.000087943 0.000002719 -0.000105179 3 6 0.000050118 -0.000004023 -0.000052992 4 6 0.000006714 0.000002498 -0.000007972 5 6 0.000006796 -0.000002530 -0.000008096 6 6 0.000050394 0.000003965 -0.000053245 7 6 0.000125759 0.000003399 -0.000147210 8 6 0.000125021 -0.000003526 -0.000146499 9 1 0.000004311 -0.000000431 -0.000004819 10 1 -0.000003605 -0.000000569 0.000001320 11 1 -0.000003593 0.000000567 0.000001308 12 1 0.000004351 0.000000428 -0.000004853 13 1 0.000014053 -0.000000120 -0.000014469 14 1 0.000013980 0.000000105 -0.000014406 15 1 0.000010451 -0.000000248 -0.000012731 16 1 0.000010546 0.000000239 -0.000012824 17 16 -0.000260947 -0.000004182 0.000449894 18 8 0.000096671 0.000002018 0.000047842 19 8 -0.000427084 0.000002607 0.000190422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449894 RMS 0.000104760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016946419 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67972 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932975 -0.744280 -1.000465 2 6 0 0.932879 0.743603 -1.000750 3 6 0 1.961852 1.416244 -0.188853 4 6 0 2.870409 0.729232 0.529592 5 6 0 2.870413 -0.729069 0.529984 6 6 0 1.961897 -1.416476 -0.188136 7 6 0 0.043831 -1.470761 -1.698184 8 6 0 0.043503 1.469703 -1.698569 9 1 0 1.951852 2.506358 -0.200795 10 1 0 3.629673 1.229205 1.129413 11 1 0 3.629656 -1.228712 1.130108 12 1 0 1.951917 -2.506595 -0.199503 13 1 0 -0.733719 -1.040508 -2.314042 14 1 0 -0.734127 1.039126 -2.314102 15 1 0 0.035386 2.549543 -1.709865 16 1 0 0.035858 -2.550603 -1.709076 17 16 0 -2.111098 -0.000699 0.871719 18 8 0 -3.142164 0.000650 -0.084639 19 8 0 -1.969451 0.002240 2.269720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473230 0.000000 4 C 2.875059 2.469043 1.346709 0.000000 5 C 2.469043 2.875056 2.438151 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780434 4.218115 3.674834 8 C 2.486006 1.343562 2.441753 3.674832 4.218111 9 H 3.499176 2.187588 1.090225 2.129645 3.441770 10 H 3.962727 3.470750 2.134113 1.089147 2.184177 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 H 2.142686 2.772244 4.221157 4.920160 4.601657 14 H 2.772256 2.142693 3.453578 4.601663 4.920167 15 H 3.486859 2.137699 2.703537 4.045498 4.878893 16 H 2.137697 3.486856 4.664376 4.878896 4.045501 17 S 3.650255 3.650468 4.440885 5.046311 5.046063 18 O 4.242689 4.242312 5.297711 6.087622 6.087802 19 O 4.435705 4.434987 4.847591 5.194305 5.194783 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922868 4.658346 2.638138 0.000000 10 H 3.393677 5.305033 4.573394 2.493123 0.000000 11 H 2.134114 4.573397 5.305030 4.305471 2.457916 12 H 1.090223 2.638141 4.658345 5.012953 4.305471 13 H 3.453574 1.081195 2.698896 4.925278 6.004013 14 H 4.221168 2.698908 1.081197 3.719317 5.562075 15 H 4.664377 4.020329 1.079930 2.439672 4.766938 16 H 2.703540 1.079927 4.020327 5.614161 5.937969 17 S 4.440383 3.661857 3.662071 4.893177 5.876693 18 O 5.298150 3.862530 3.861523 5.678121 6.988637 19 O 4.848640 4.686928 4.685376 5.267890 5.844308 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562071 3.719318 0.000000 14 H 6.004021 4.925291 2.079634 0.000000 15 H 5.937965 5.614162 3.720889 1.799614 0.000000 16 H 4.766943 2.439678 1.799617 3.720898 5.100146 17 S 5.876311 4.892352 3.623182 3.623085 4.216125 18 O 6.988883 5.678831 3.443088 3.442031 4.385777 19 O 5.844994 5.269576 4.860580 4.859278 5.132760 16 17 18 19 16 H 0.000000 17 S 4.215677 0.000000 18 O 4.387198 1.406315 0.000000 19 O 5.135084 1.405162 2.630260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063746 0.5674643 0.5400393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0642260246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133103110842E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-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 0.000081413 -0.000002673 -0.000096635 2 6 0.000081224 0.000002472 -0.000096302 3 6 0.000047607 -0.000003661 -0.000050128 4 6 0.000008835 0.000002268 -0.000010386 5 6 0.000008920 -0.000002307 -0.000010519 6 6 0.000047894 0.000003605 -0.000050397 7 6 0.000115002 0.000003059 -0.000133508 8 6 0.000114208 -0.000003172 -0.000132741 9 1 0.000004089 -0.000000393 -0.000004541 10 1 -0.000002989 -0.000000515 0.000000852 11 1 -0.000002977 0.000000512 0.000000840 12 1 0.000004132 0.000000391 -0.000004576 13 1 0.000012788 -0.000000120 -0.000013067 14 1 0.000012708 0.000000106 -0.000012999 15 1 0.000009545 -0.000000223 -0.000011528 16 1 0.000009646 0.000000216 -0.000011628 17 16 -0.000246809 -0.000004442 0.000423072 18 8 0.000102545 0.000002113 0.000045207 19 8 -0.000407782 0.000002764 0.000168984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423072 RMS 0.000098423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019066569 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92401 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938041 -0.744271 -1.006405 2 6 0 0.937927 0.743586 -1.006671 3 6 0 1.964756 1.416233 -0.192063 4 6 0 2.871245 0.729230 0.529003 5 6 0 2.871256 -0.729069 0.529387 6 6 0 1.964819 -1.416469 -0.191364 7 6 0 0.050777 -1.470728 -1.706523 8 6 0 0.050401 1.469659 -1.706853 9 1 0 1.954921 2.506344 -0.204214 10 1 0 3.628870 1.229199 1.130885 11 1 0 3.628862 -1.228704 1.131571 12 1 0 1.955016 -2.506584 -0.202953 13 1 0 -0.725374 -1.040332 -2.324051 14 1 0 -0.725835 1.038937 -2.324048 15 1 0 0.042300 2.549485 -1.718298 16 1 0 0.042846 -2.550556 -1.717592 17 16 0 -2.116301 -0.000814 0.881092 18 8 0 -3.138808 0.000756 -0.084447 19 8 0 -1.988225 0.002384 2.280455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875059 2.469052 1.346710 0.000000 5 C 2.469051 2.875056 2.438145 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438147 1.346711 7 C 1.343555 2.485963 3.780403 4.218107 3.674841 8 C 2.485964 1.343554 2.441761 3.674839 4.218103 9 H 3.499150 2.187585 1.090223 2.129645 3.441763 10 H 3.962721 3.470755 2.134115 1.089140 2.184168 11 H 3.470755 3.962718 3.393662 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129643 13 H 2.142612 2.772079 4.221005 4.920054 4.601602 14 H 2.772093 2.142620 3.453548 4.601609 4.920062 15 H 3.486828 2.137717 2.703607 4.045567 4.878934 16 H 2.137715 3.486825 4.664375 4.878937 4.045571 17 S 3.666658 3.666892 4.451372 5.052974 5.052700 18 O 4.245676 4.245240 5.297313 6.085042 6.085254 19 O 4.463628 4.462841 4.872204 5.216353 5.216878 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780402 2.940387 0.000000 9 H 3.922846 4.658304 2.638149 0.000000 10 H 3.393665 5.305020 4.573403 2.493130 0.000000 11 H 2.134116 4.573406 5.305016 4.305460 2.457903 12 H 1.090221 2.638152 4.658302 5.012928 4.305460 13 H 3.453545 1.081199 2.698669 4.925098 6.003898 14 H 4.221017 2.698682 1.081200 3.719332 5.562034 15 H 4.664376 4.020239 1.079917 2.439760 4.767020 16 H 2.703611 1.079914 4.020236 5.614141 5.938008 17 S 4.450818 3.681390 3.681623 4.902915 5.880673 18 O 5.297827 3.869089 3.867936 5.677886 6.984810 19 O 4.873355 4.714190 4.712485 5.290727 5.863304 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562030 3.719333 0.000000 14 H 6.003906 4.925112 2.079269 0.000000 15 H 5.938004 5.614142 3.720624 1.799644 0.000000 16 H 4.767026 2.439767 1.799647 3.720634 5.100041 17 S 5.880251 4.902006 3.645301 3.645189 4.233251 18 O 6.985100 5.678718 3.453166 3.451966 4.391461 19 O 5.864058 5.292578 4.887077 4.885644 5.157594 16 17 18 19 16 H 0.000000 17 S 4.232760 0.000000 18 O 4.393094 1.406339 0.000000 19 O 5.160149 1.405215 2.629944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012390 0.5653720 0.5373843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8315555258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133510687006E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-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 0.000074893 -0.000002410 -0.000088029 2 6 0.000074698 0.000002206 -0.000087670 3 6 0.000045179 -0.000003279 -0.000047323 4 6 0.000010982 0.000002023 -0.000012637 5 6 0.000011068 -0.000002068 -0.000012778 6 6 0.000045486 0.000003223 -0.000047608 7 6 0.000104499 0.000002709 -0.000120246 8 6 0.000103642 -0.000002809 -0.000119422 9 1 0.000003875 -0.000000354 -0.000004267 10 1 -0.000002370 -0.000000458 0.000000421 11 1 -0.000002357 0.000000454 0.000000407 12 1 0.000003920 0.000000351 -0.000004304 13 1 0.000011540 -0.000000115 -0.000011720 14 1 0.000011452 0.000000103 -0.000011642 15 1 0.000008661 -0.000000197 -0.000010364 16 1 0.000008769 0.000000191 -0.000010472 17 16 -0.000233431 -0.000004718 0.000396809 18 8 0.000108183 0.000002215 0.000043209 19 8 -0.000388688 0.000002933 0.000147635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396809 RMS 0.000092306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021585460 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16829 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943034 -0.744263 -1.012201 2 6 0 0.942901 0.743569 -1.012445 3 6 0 1.967723 1.416220 -0.195310 4 6 0 2.872269 0.729228 0.528201 5 6 0 2.872289 -0.729068 0.528578 6 6 0 1.967806 -1.416462 -0.194633 7 6 0 0.057538 -1.470698 -1.714561 8 6 0 0.057106 1.469617 -1.714826 9 1 0 1.958046 2.506329 -0.207664 10 1 0 3.628358 1.229192 1.132003 11 1 0 3.628361 -1.228697 1.132679 12 1 0 1.958175 -2.506574 -0.206437 13 1 0 -0.717311 -1.040165 -2.333632 14 1 0 -0.717836 1.038757 -2.333558 15 1 0 0.049016 2.549430 -1.726408 16 1 0 0.049647 -2.550512 -1.725800 17 16 0 -2.121492 -0.000946 0.890467 18 8 0 -3.135042 0.000877 -0.084504 19 8 0 -2.007402 0.002549 2.291091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458297 0.000000 6 C 1.473237 2.526852 2.832683 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441769 3.674846 4.218096 9 H 3.499125 2.187582 1.090221 2.129645 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962712 3.393650 2.184156 1.089134 12 H 2.187581 3.499123 3.922822 3.441756 2.129643 13 H 2.142542 2.771921 4.220860 4.919953 4.601550 14 H 2.771936 2.142550 3.453520 4.601557 4.919961 15 H 3.486799 2.137734 2.703675 4.045634 4.878973 16 H 2.137732 3.486796 4.664373 4.878977 4.045638 17 S 3.682932 3.683189 4.461944 5.059846 5.059542 18 O 4.248124 4.247621 5.296572 6.082244 6.082492 19 O 4.491607 4.490740 4.897169 5.238991 5.239570 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940316 0.000000 9 H 3.922824 4.658263 2.638158 0.000000 10 H 3.393654 5.305007 4.573410 2.493136 0.000000 11 H 2.134117 4.573414 5.305002 4.305449 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453516 1.081203 2.698453 4.924926 6.003787 14 H 4.220873 2.698467 1.081205 3.719346 5.561994 15 H 4.664374 4.020154 1.079905 2.439843 4.767099 16 H 2.703678 1.079901 4.020151 5.614121 5.938045 17 S 4.461332 3.700610 3.700864 4.912732 5.884926 18 O 5.297172 3.874943 3.873623 5.677323 6.980847 19 O 4.898437 4.741274 4.739393 5.313893 5.883020 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719347 0.000000 14 H 6.003796 4.924941 2.078921 0.000000 15 H 5.938041 5.614123 3.720372 1.799674 0.000000 16 H 4.767105 2.439851 1.799676 3.720383 5.099942 17 S 5.884458 4.911726 3.666949 3.666820 4.250124 18 O 6.981189 5.678295 3.462335 3.460971 4.396498 19 O 5.883851 5.315932 4.913212 4.911627 5.182253 16 17 18 19 16 H 0.000000 17 S 4.249587 0.000000 18 O 4.398373 1.406363 0.000000 19 O 5.185073 1.405267 2.629644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963769 0.5632574 0.5347563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6034403821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\3\CHELE_TS_IRC_PM6.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133890127168E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-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 0.000068597 -0.000002128 -0.000079696 2 6 0.000068384 0.000001923 -0.000079307 3 6 0.000042851 -0.000002879 -0.000044586 4 6 0.000013143 0.000001763 -0.000014726 5 6 0.000013231 -0.000001815 -0.000014871 6 6 0.000043174 0.000002821 -0.000044894 7 6 0.000094286 0.000002351 -0.000107463 8 6 0.000093362 -0.000002440 -0.000106567 9 1 0.000003671 -0.000000312 -0.000004000 10 1 -0.000001751 -0.000000399 0.000000024 11 1 -0.000001737 0.000000394 0.000000010 12 1 0.000003717 0.000000310 -0.000004039 13 1 0.000010312 -0.000000107 -0.000010424 14 1 0.000010218 0.000000095 -0.000010343 15 1 0.000007804 -0.000000171 -0.000009243 16 1 0.000007921 0.000000166 -0.000009359 17 16 -0.000220879 -0.000005015 0.000371176 18 8 0.000113559 0.000002323 0.000041903 19 8 -0.000369863 0.000003118 0.000126404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371176 RMS 0.000086439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024579114 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41258 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41258 2 -0.01735 -14.16829 3 -0.01731 -13.92401 4 -0.01727 -13.67972 5 -0.01722 -13.43543 6 -0.01717 -13.19113 7 -0.01712 -12.94684 8 -0.01706 -12.70254 9 -0.01700 -12.45825 10 -0.01694 -12.21395 11 -0.01688 -11.96965 12 -0.01681 -11.72536 13 -0.01673 -11.48106 14 -0.01666 -11.23676 15 -0.01658 -10.99246 16 -0.01650 -10.74816 17 -0.01641 -10.50386 18 -0.01632 -10.25956 19 -0.01623 -10.01526 20 -0.01613 -9.77096 21 -0.01604 -9.52666 22 -0.01593 -9.28236 23 -0.01583 -9.03806 24 -0.01572 -8.79376 25 -0.01560 -8.54946 26 -0.01548 -8.30516 27 -0.01536 -8.06087 28 -0.01523 -7.81657 29 -0.01509 -7.57227 30 -0.01495 -7.32797 31 -0.01480 -7.08368 32 -0.01464 -6.83938 33 -0.01447 -6.59508 34 -0.01429 -6.35078 35 -0.01409 -6.10649 36 -0.01388 -5.86219 37 -0.01366 -5.61789 38 -0.01341 -5.37359 39 -0.01315 -5.12930 40 -0.01286 -4.88502 41 -0.01255 -4.64074 42 -0.01221 -4.39647 43 -0.01184 -4.15221 44 -0.01143 -3.90796 45 -0.01098 -3.66371 46 -0.01049 -3.41948 47 -0.00994 -3.17524 48 -0.00935 -2.93101 49 -0.00869 -2.68677 50 -0.00797 -2.44253 51 -0.00718 -2.19828 52 -0.00633 -1.95403 53 -0.00543 -1.70977 54 -0.00448 -1.46551 55 -0.00351 -1.22124 56 -0.00254 -0.97697 57 -0.00162 -0.73271 58 -0.00082 -0.48846 59 -0.00023 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00137 0.48847 63 -0.00340 0.73272 64 -0.00647 0.97699 65 -0.01052 1.22127 66 -0.01536 1.46554 67 -0.02077 1.70980 68 -0.02655 1.95407 69 -0.03252 2.19834 70 -0.03854 2.44260 71 -0.04448 2.68687 72 -0.05024 2.93114 73 -0.05572 3.17540 74 -0.06083 3.41965 75 -0.06549 3.66389 76 -0.06964 3.90809 77 -0.07325 4.15222 78 -0.07630 4.39623 79 -0.07884 4.64010 80 -0.08093 4.88387 81 -0.08267 5.12769 82 -0.08414 5.37167 83 -0.08540 5.61571 84 -0.08647 5.85974 85 -0.08740 6.10372 86 -0.08822 6.34766 87 -0.08895 6.59163 88 -0.08962 6.83567 89 -0.09026 7.07981 90 -0.09086 7.32401 91 -0.09145 7.56826 92 -0.09201 7.81253 93 -0.09256 8.05681 94 -0.09310 8.30110 95 -0.09362 8.54540 96 -0.09412 8.78969 97 -0.09461 9.03399 98 -0.09509 9.27829 99 -0.09556 9.52259 100 -0.09601 9.76689 101 -0.09644 10.01118 102 -0.09687 10.25548 103 -0.09728 10.49978 104 -0.09768 10.74408 105 -0.09807 10.98838 106 -0.09844 11.23268 107 -0.09881 11.47698 108 -0.09916 11.72127 109 -0.09950 11.96557 110 -0.09982 12.20987 111 -0.10014 12.45417 112 -0.10045 12.69847 113 -0.10074 12.94277 114 -0.10103 13.18707 115 -0.10130 13.43137 116 -0.10157 13.67567 117 -0.10182 13.91997 118 -0.10206 14.16426 119 -0.10230 14.40856 120 -0.10252 14.65286 121 -0.10274 14.89716 122 -0.10295 15.14146 123 -0.10314 15.38576 124 -0.10333 15.63006 125 -0.10351 15.87436 126 -0.10368 16.11865 127 -0.10385 16.36295 128 -0.10400 16.60725 129 -0.10415 16.85155 130 -0.10429 17.09585 131 -0.10442 17.34015 132 -0.10455 17.58445 133 -0.10467 17.82874 134 -0.10478 18.07304 135 -0.10488 18.31734 136 -0.10498 18.56164 137 -0.10507 18.80594 138 -0.10515 19.05024 139 -0.10522 19.29454 140 -0.10529 19.53884 141 -0.10536 19.78314 142 -0.10541 20.02744 143 -0.10546 20.27174 144 -0.10551 20.51605 145 -0.10555 20.76035 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943034 -0.744263 -1.012201 2 6 0 0.942901 0.743569 -1.012445 3 6 0 1.967723 1.416220 -0.195310 4 6 0 2.872269 0.729228 0.528201 5 6 0 2.872289 -0.729068 0.528578 6 6 0 1.967806 -1.416462 -0.194633 7 6 0 0.057538 -1.470698 -1.714561 8 6 0 0.057106 1.469617 -1.714826 9 1 0 1.958046 2.506329 -0.207664 10 1 0 3.628358 1.229192 1.132003 11 1 0 3.628361 -1.228697 1.132679 12 1 0 1.958175 -2.506574 -0.206437 13 1 0 -0.717311 -1.040165 -2.333632 14 1 0 -0.717836 1.038757 -2.333558 15 1 0 0.049016 2.549430 -1.726408 16 1 0 0.049647 -2.550512 -1.725800 17 16 0 -2.121492 -0.000946 0.890467 18 8 0 -3.135042 0.000877 -0.084504 19 8 0 -2.007402 0.002549 2.291091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458297 0.000000 6 C 1.473237 2.526852 2.832683 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218101 3.674848 8 C 2.485923 1.343547 2.441769 3.674846 4.218096 9 H 3.499125 2.187582 1.090221 2.129645 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962712 3.393650 2.184156 1.089134 12 H 2.187581 3.499123 3.922822 3.441756 2.129643 13 H 2.142542 2.771921 4.220860 4.919953 4.601550 14 H 2.771936 2.142550 3.453520 4.601557 4.919961 15 H 3.486799 2.137734 2.703675 4.045634 4.878973 16 H 2.137732 3.486796 4.664373 4.878977 4.045638 17 S 3.682932 3.683189 4.461944 5.059846 5.059542 18 O 4.248124 4.247621 5.296572 6.082244 6.082492 19 O 4.491607 4.490740 4.897169 5.238991 5.239570 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940316 0.000000 9 H 3.922824 4.658263 2.638158 0.000000 10 H 3.393654 5.305007 4.573410 2.493136 0.000000 11 H 2.134117 4.573414 5.305002 4.305449 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453516 1.081203 2.698453 4.924926 6.003787 14 H 4.220873 2.698467 1.081205 3.719346 5.561994 15 H 4.664374 4.020154 1.079905 2.439843 4.767099 16 H 2.703678 1.079901 4.020151 5.614121 5.938045 17 S 4.461332 3.700610 3.700864 4.912732 5.884926 18 O 5.297172 3.874943 3.873623 5.677323 6.980847 19 O 4.898437 4.741274 4.739393 5.313893 5.883020 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719347 0.000000 14 H 6.003796 4.924941 2.078921 0.000000 15 H 5.938041 5.614123 3.720372 1.799674 0.000000 16 H 4.767105 2.439851 1.799676 3.720383 5.099942 17 S 5.884458 4.911726 3.666949 3.666820 4.250124 18 O 6.981189 5.678295 3.462335 3.460971 4.396498 19 O 5.883851 5.315932 4.913212 4.911627 5.182253 16 17 18 19 16 H 0.000000 17 S 4.249587 0.000000 18 O 4.398373 1.406363 0.000000 19 O 5.185073 1.405267 2.629644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963769 0.5632574 0.5347563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72376 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51054 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16350 0.18497 0.19249 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946383 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133053 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133002 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174364 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369109 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369059 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847562 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851637 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851645 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836011 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836005 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841577 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856728 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567729 Mulliken charges: 1 1 C 0.053679 2 C 0.053617 3 C -0.174296 4 C -0.133053 5 C -0.133002 6 C -0.174364 7 C -0.369109 8 C -0.369059 9 H 0.152438 10 H 0.148363 11 H 0.148355 12 H 0.152431 13 H 0.163989 14 H 0.163995 15 H 0.158436 16 H 0.158423 17 S 1.143272 18 O -0.576386 19 O -0.567729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053679 2 C 0.053617 3 C -0.021858 4 C 0.015309 5 C 0.015353 6 C -0.021933 7 C -0.046696 8 C -0.046628 17 S 1.143272 18 O -0.576386 19 O -0.567729 APT charges: 1 1 C 0.053679 2 C 0.053617 3 C -0.174296 4 C -0.133053 5 C -0.133002 6 C -0.174364 7 C -0.369109 8 C -0.369059 9 H 0.152438 10 H 0.148363 11 H 0.148355 12 H 0.152431 13 H 0.163989 14 H 0.163995 15 H 0.158436 16 H 0.158423 17 S 1.143272 18 O -0.576386 19 O -0.567729 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053679 2 C 0.053617 3 C -0.021858 4 C 0.015309 5 C 0.015353 6 C -0.021933 7 C -0.046696 8 C -0.046628 17 S 1.143272 18 O -0.576386 19 O -0.567729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4960 Y= -0.0115 Z= -0.6509 Tot= 2.5795 N-N= 3.206034403821D+02 E-N=-5.697995413282D+02 KE=-3.403489588626D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.174 0.001 70.631 51.875 0.033 77.906 This type of calculation cannot be archived. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 1 hours 23 minutes 4.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:51:31 2017.