Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12064. 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 23-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(15,16)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=15,102=16/1,23; 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=100,44=3,71=1,101=15,102=16/23(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=100,44=3,71=1,101=15,102=16/23(-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 -1.35572 -0.29851 0. C -0.47556 0.62725 0.44953 C 0.76946 0.2453 1.10671 C 1.07019 -1.1766 1.23924 C 0.0892 -2.12544 0.71753 C -1.06392 -1.70969 0.14179 H -2.2927 -0.0171 -0.4753 H -0.67295 1.69476 0.34491 H 0.31778 -3.18459 0.829 H -1.80302 -2.41903 -0.23107 C 2.28643 -1.61457 1.69851 C 1.69775 1.19551 1.44398 H 2.52211 1.0225 2.12615 H 2.54445 -2.66578 1.71833 S 3.63876 -0.73873 -0.01088 O 3.1141 0.61633 0.03892 O 4.9098 -1.22137 0.42539 H 2.90202 -1.03905 2.38204 H 1.58831 2.235 1.1575 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 = 100 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 -1.355721 -0.298507 0.000000 2 6 0 -0.475556 0.627248 0.449530 3 6 0 0.769461 0.245299 1.106706 4 6 0 1.070194 -1.176595 1.239240 5 6 0 0.089205 -2.125438 0.717532 6 6 0 -1.063918 -1.709693 0.141789 7 1 0 -2.292699 -0.017102 -0.475300 8 1 0 -0.672946 1.694761 0.344907 9 1 0 0.317778 -3.184592 0.828996 10 1 0 -1.803022 -2.419027 -0.231068 11 6 0 2.286432 -1.614571 1.698513 12 6 0 1.697751 1.195515 1.443976 13 1 0 2.522113 1.022499 2.126153 14 1 0 2.544446 -2.665784 1.718327 15 16 0 3.638762 -0.738731 -0.010884 16 8 0 3.114100 0.616333 0.038924 17 8 0 4.909804 -1.221370 0.425390 18 1 0 2.902022 -1.039045 2.382040 19 1 0 1.588314 2.235002 1.157498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457015 1.458709 0.000000 4 C 2.862135 2.503365 1.459379 0.000000 5 C 2.437281 2.822775 2.496918 1.461103 0.000000 6 C 1.447998 2.429438 2.848568 2.458257 1.354259 7 H 1.087670 2.138342 3.456649 3.948813 3.397263 8 H 2.135008 1.090639 2.182159 3.476069 3.913265 9 H 3.437633 3.911968 3.470633 2.183227 1.089255 10 H 2.179467 3.391927 3.937758 3.458441 2.136951 11 C 4.228741 3.770184 2.471953 1.371856 2.459901 12 C 3.693353 2.456647 1.370541 2.462245 3.760834 13 H 4.615537 3.457356 2.171428 2.780413 4.220517 14 H 4.875239 4.644816 3.463965 2.149564 2.705877 15 S 5.013858 4.359529 3.232679 2.889996 3.879807 16 O 4.562647 3.613080 2.602913 2.972020 4.138575 17 O 6.347396 5.693863 4.444969 3.925170 4.913335 18 H 4.934662 4.233103 2.797111 2.163448 3.444238 19 H 4.052877 2.710286 2.152212 3.451684 4.631882 6 7 8 9 10 6 C 0.000000 7 H 2.180726 0.000000 8 H 3.432845 2.495359 0.000000 9 H 2.134634 4.306828 5.002396 0.000000 10 H 1.090161 2.463468 4.304889 2.491509 0.000000 11 C 3.695576 5.314679 4.641319 2.663949 4.592828 12 C 4.214587 4.591051 2.660339 4.633343 5.303404 13 H 4.925667 5.570524 3.719298 4.923548 6.008942 14 H 4.052144 5.935106 5.590371 2.453186 4.770902 15 S 4.804298 5.993218 4.963799 4.209106 5.699552 16 O 4.782971 5.468011 3.949475 4.784419 5.784842 17 O 6.000354 7.357823 6.299000 5.010373 6.850354 18 H 4.604039 6.016135 4.940041 3.700491 5.556089 19 H 4.860722 4.774962 2.462816 5.576215 5.923619 11 12 13 14 15 11 C 0.000000 12 C 2.882346 0.000000 13 H 2.681895 1.083915 0.000000 14 H 1.082595 3.962549 3.710829 0.000000 15 S 2.349028 3.102491 2.985928 2.810913 0.000000 16 O 2.901069 2.077418 2.207248 3.730575 1.453943 17 O 2.942368 4.146822 3.691695 3.058257 1.427874 18 H 1.085076 2.706195 2.111817 1.792946 2.521718 19 H 3.949592 1.083780 1.811198 5.024582 3.796385 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.876707 2.809432 0.000000 19 H 2.489843 4.849205 3.734262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113678 0.6908582 0.5919449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3164696934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778296804E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-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=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142568 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795478 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055096 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856679 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858728 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543473 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.089127 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852408 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823307 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801846 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633188 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821416 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.221148 2 C -0.069769 3 C -0.142568 4 C 0.204522 5 C -0.259802 6 C -0.055096 7 H 0.154487 8 H 0.143321 9 H 0.160587 10 H 0.141272 11 C -0.543473 12 C -0.089127 13 H 0.147592 14 H 0.176693 15 S 1.198154 16 O -0.638809 17 O -0.633188 18 H 0.178584 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073552 3 C -0.142568 4 C 0.204522 5 C -0.099214 6 C 0.086177 11 C -0.188196 12 C 0.206231 15 S 1.198154 16 O -0.638809 17 O -0.633188 APT charges: 1 1 C -0.221148 2 C -0.069769 3 C -0.142568 4 C 0.204522 5 C -0.259802 6 C -0.055096 7 H 0.154487 8 H 0.143321 9 H 0.160587 10 H 0.141272 11 C -0.543473 12 C -0.089127 13 H 0.147592 14 H 0.176693 15 S 1.198154 16 O -0.638809 17 O -0.633188 18 H 0.178584 19 H 0.147765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066661 2 C 0.073552 3 C -0.142568 4 C 0.204522 5 C -0.099214 6 C 0.086177 11 C -0.188196 12 C 0.206231 15 S 1.198154 16 O -0.638809 17 O -0.633188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9003 N-N= 3.373164696934D+02 E-N=-6.031497359555D+02 KE=-3.430472021489D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.268 -14.941 106.598 18.809 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000999 -0.000001799 -0.000000737 2 6 0.000002782 0.000000384 0.000002728 3 6 -0.000008976 -0.000008945 -0.000000102 4 6 -0.000002895 0.000003111 -0.000002790 5 6 0.000001236 -0.000000150 0.000000974 6 6 -0.000000727 0.000001509 -0.000000494 7 1 0.000000312 -0.000000090 0.000000122 8 1 -0.000000081 0.000000044 -0.000000049 9 1 0.000000005 0.000000228 -0.000000124 10 1 -0.000000120 -0.000000140 -0.000000028 11 6 0.000006061 0.000002718 -0.000001230 12 6 0.000017244 0.000000897 -0.000013225 13 1 -0.000001433 -0.000000144 0.000003150 14 1 0.000000206 0.000001402 -0.000000851 15 16 -0.000002459 -0.000010618 0.000004047 16 8 -0.000007288 0.000011206 0.000006296 17 8 0.000000042 -0.000000380 0.000000765 18 1 -0.000000477 -0.000000762 -0.000001055 19 1 -0.000002432 0.000001530 0.000002602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017244 RMS 0.000004427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 16 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 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 -3.057732 0.272229 -0.573668 2 6 0 -2.175119 1.198090 -0.124478 3 6 0 -0.931632 0.813384 0.528726 4 6 0 -0.632349 -0.604045 0.661490 5 6 0 -1.612231 -1.553236 0.144118 6 6 0 -2.766636 -1.137198 -0.432180 7 1 0 -3.994816 0.555481 -1.047497 8 1 0 -2.372631 2.265551 -0.228738 9 1 0 -1.384345 -2.612418 0.255844 10 1 0 -3.505213 -1.847523 -0.804353 11 6 0 0.594649 -1.039273 1.109613 12 6 0 0.011758 1.761259 0.853760 13 1 0 0.818504 1.591692 1.558838 14 1 0 0.849651 -2.091409 1.129979 15 16 0 1.930268 -0.169359 -0.579489 16 8 0 1.399303 1.190539 -0.523166 17 8 0 3.206404 -0.647291 -0.148242 18 1 0 1.197605 -0.470795 1.810920 19 1 0 -0.093438 2.798978 0.557712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355727 0.000000 3 C 2.455285 1.456344 0.000000 4 C 2.859363 2.499116 1.454752 0.000000 5 C 2.436599 2.821131 2.492394 1.459043 0.000000 6 C 1.446112 2.428609 2.845233 2.456735 1.355676 7 H 1.087599 2.139207 3.454576 3.946052 3.397550 8 H 2.135808 1.090575 2.181518 3.472128 3.911569 9 H 3.436495 3.910235 3.466343 2.182569 1.089165 10 H 2.178716 3.392217 3.934571 3.456629 2.137658 11 C 4.230054 3.768341 2.469676 1.376866 2.463058 12 C 3.698180 2.461005 1.376263 2.458964 3.758565 13 H 4.616684 3.456914 2.174826 2.780552 4.219061 14 H 4.874099 4.641520 3.460101 2.151292 2.705996 15 S 5.007513 4.350995 3.222483 2.880276 3.871437 16 O 4.550935 3.596596 2.584953 2.958302 4.128306 17 O 6.345543 5.689182 4.440180 3.923463 4.911767 18 H 4.934191 4.231574 2.797639 2.165104 3.441669 19 H 4.056048 2.713231 2.155456 3.446993 4.628127 6 7 8 9 10 6 C 0.000000 7 H 2.179955 0.000000 8 H 3.431520 2.495233 0.000000 9 H 2.135504 4.306836 5.000611 0.000000 10 H 1.090216 2.464398 4.304818 2.491418 0.000000 11 C 3.699317 5.315972 4.638728 2.668356 4.596238 12 C 4.215942 4.595794 2.666726 4.629866 5.304878 13 H 4.925872 5.570885 3.719255 4.921877 6.008943 14 H 4.053195 5.934332 5.586799 2.454852 4.771369 15 S 4.797846 5.987575 4.956487 4.201545 5.693089 16 O 4.773016 5.456624 3.933170 4.776823 5.776086 17 O 5.999820 7.356147 6.294186 5.009989 6.849587 18 H 4.603346 6.015399 4.939067 3.697469 5.554416 19 H 4.859975 4.778151 2.469366 5.571424 5.923293 11 12 13 14 15 11 C 0.000000 12 C 2.871968 0.000000 13 H 2.678412 1.084770 0.000000 14 H 1.082789 3.952394 3.708116 0.000000 15 S 2.322434 3.076064 2.984922 2.790035 0.000000 16 O 2.878455 2.036400 2.198407 3.715669 1.460965 17 O 2.925255 4.124425 3.691779 3.045260 1.429306 18 H 1.085613 2.702675 2.112135 1.791967 2.518277 19 H 3.938303 1.084237 1.814230 5.013262 3.768241 16 17 18 19 16 O 0.000000 17 O 2.604574 0.000000 18 H 2.872050 2.811537 0.000000 19 H 2.446150 4.823288 3.732122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253690 0.6935001 0.5933539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6697710691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -3.216703 1.079530 -1.086162 Rot= 1.000000 0.000041 -0.000020 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392549557449E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016253 -0.000255001 0.000087189 2 6 0.000484402 -0.000001802 0.000214600 3 6 -0.000246933 -0.000760880 -0.000501095 4 6 -0.000449584 0.000344285 -0.000530885 5 6 0.000268136 0.000150610 0.000261169 6 6 -0.000160848 0.000282791 0.000022189 7 1 0.000006182 0.000011786 0.000018464 8 1 0.000025642 -0.000005636 0.000005938 9 1 0.000003922 0.000009173 0.000009945 10 1 0.000005111 0.000003167 0.000008755 11 6 0.001707853 0.000536095 -0.001638698 12 6 0.002626127 -0.000546777 -0.001929027 13 1 -0.000188429 0.000057463 0.000056444 14 1 0.000046857 0.000021175 -0.000087515 15 16 -0.001718673 -0.001085680 0.001862299 16 8 -0.002298889 0.001051976 0.002085430 17 8 -0.000128393 0.000377909 0.000184224 18 1 -0.000117685 -0.000117310 0.000042131 19 1 0.000151454 -0.000073344 -0.000171556 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626127 RMS 0.000812165 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 = 0.000003642 at pt 43 Maximum DWI gradient std dev = 0.070603770 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 -3.057598 0.271237 -0.572869 2 6 0 -2.172459 1.197605 -0.123301 3 6 0 -0.931322 0.809610 0.525527 4 6 0 -0.633485 -0.602336 0.658326 5 6 0 -1.611172 -1.552109 0.145567 6 6 0 -2.767221 -1.135774 -0.431783 7 1 0 -3.994393 0.556704 -1.045774 8 1 0 -2.370315 2.264912 -0.227636 9 1 0 -1.383888 -2.611335 0.257010 10 1 0 -3.504722 -1.847483 -0.803616 11 6 0 0.605554 -1.034720 1.096100 12 6 0 0.029197 1.755602 0.838080 13 1 0 0.814878 1.591039 1.568672 14 1 0 0.855478 -2.088246 1.119236 15 16 0 1.924843 -0.171659 -0.573979 16 8 0 1.386414 1.195069 -0.510733 17 8 0 3.205816 -0.645237 -0.147163 18 1 0 1.193217 -0.474756 1.817417 19 1 0 -0.075518 2.792156 0.535983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357845 0.000000 3 C 2.453033 1.453252 0.000000 4 C 2.855748 2.493827 1.449115 0.000000 5 C 2.435753 2.819267 2.486822 1.456318 0.000000 6 C 1.443573 2.427666 2.841037 2.454736 1.357615 7 H 1.087528 2.140363 3.451863 3.942466 3.397960 8 H 2.136887 1.090493 2.180793 3.467365 3.909633 9 H 3.435000 3.908261 3.461182 2.181796 1.089053 10 H 2.177645 3.392686 3.930541 3.454225 2.138628 11 C 4.231981 3.766640 2.467609 1.383409 2.466795 12 C 3.704379 2.466354 1.383903 2.455877 3.756506 13 H 4.617807 3.455683 2.178989 2.781614 4.217857 14 H 4.872632 4.637793 3.455823 2.153457 2.705519 15 S 5.002088 4.343488 3.213951 2.872125 3.863521 16 O 4.539446 3.579901 2.567940 2.945735 4.118645 17 O 6.344408 5.685287 4.436778 3.923122 4.910344 18 H 4.933497 4.229770 2.798614 2.167165 3.438075 19 H 4.059235 2.715586 2.159398 3.442219 4.624207 6 7 8 9 10 6 C 0.000000 7 H 2.178858 0.000000 8 H 3.429851 2.494986 0.000000 9 H 2.136662 4.306792 4.998570 0.000000 10 H 1.090274 2.465469 4.304698 2.491252 0.000000 11 C 3.704086 5.317873 4.636340 2.673512 4.600421 12 C 4.218124 4.601689 2.674473 4.626509 5.307163 13 H 4.926334 5.570841 3.718370 4.920871 6.009170 14 H 4.054234 5.933320 5.582991 2.455975 4.771443 15 S 4.792203 5.982513 4.950274 4.194075 5.686941 16 O 4.763586 5.444894 3.916340 4.769980 5.767678 17 O 5.999901 7.354943 6.290364 5.009419 6.848916 18 H 4.602273 6.014405 4.938297 3.693414 5.552010 19 H 4.859061 4.780877 2.475317 5.566630 5.922855 11 12 13 14 15 11 C 0.000000 12 C 2.860885 0.000000 13 H 2.676145 1.085421 0.000000 14 H 1.083012 3.941695 3.706856 0.000000 15 S 2.296642 3.049872 2.988324 2.771972 0.000000 16 O 2.857204 1.993874 2.192572 3.703896 1.470323 17 O 2.908395 4.101907 3.696161 3.034820 1.430853 18 H 1.085912 2.699730 2.114834 1.790216 2.519111 19 H 3.927158 1.084745 1.817122 5.002525 3.744016 16 17 18 19 16 O 0.000000 17 O 2.613261 0.000000 18 H 2.871571 2.817657 0.000000 19 H 2.404900 4.800990 3.731551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385274 0.6958875 0.5946069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9864461168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464812956926E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019757 -0.000515749 0.000223174 2 6 0.001006367 -0.000077264 0.000501410 3 6 -0.000320627 -0.001532475 -0.001147317 4 6 -0.000805470 0.000664130 -0.001175130 5 6 0.000515095 0.000379058 0.000576015 6 6 -0.000319043 0.000587606 0.000061029 7 1 0.000012200 0.000031005 0.000040183 8 1 0.000060148 -0.000016217 0.000024460 9 1 0.000011934 0.000025601 0.000026102 10 1 0.000016198 0.000003555 0.000015955 11 6 0.003899974 0.001436165 -0.004124696 12 6 0.006172489 -0.001629118 -0.004925911 13 1 -0.000297897 0.000064503 0.000184673 14 1 0.000134856 0.000072800 -0.000246391 15 16 -0.004326661 -0.002410474 0.004571501 16 8 -0.005704831 0.002454786 0.005300134 17 8 -0.000242130 0.000822684 0.000460289 18 1 -0.000219589 -0.000199874 0.000138573 19 1 0.000426743 -0.000160720 -0.000504054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006172489 RMS 0.001974169 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 = 0.000005286 at pt 68 Maximum DWI gradient std dev = 0.038391183 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 -3.057591 0.269921 -0.572165 2 6 0 -2.169806 1.197169 -0.121863 3 6 0 -0.931655 0.805500 0.522283 4 6 0 -0.635268 -0.600511 0.655036 5 6 0 -1.609984 -1.550937 0.147153 6 6 0 -2.767995 -1.134194 -0.431540 7 1 0 -3.993884 0.557870 -1.044436 8 1 0 -2.368179 2.264237 -0.226647 9 1 0 -1.383378 -2.610255 0.257933 10 1 0 -3.504097 -1.847529 -0.803182 11 6 0 0.616684 -1.030128 1.083190 12 6 0 0.047214 1.750114 0.822499 13 1 0 0.809638 1.591546 1.579568 14 1 0 0.860319 -2.085301 1.110148 15 16 0 1.919845 -0.174302 -0.568816 16 8 0 1.373301 1.200671 -0.498479 17 8 0 3.205482 -0.643547 -0.146068 18 1 0 1.187444 -0.479544 1.825379 19 1 0 -0.059560 2.786017 0.516670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360413 0.000000 3 C 2.450360 1.449603 0.000000 4 C 2.851548 2.487978 1.443030 0.000000 5 C 2.434853 2.817420 2.480654 1.453040 0.000000 6 C 1.440548 2.426723 2.836254 2.452344 1.359982 7 H 1.087474 2.141753 3.448649 3.938319 3.398519 8 H 2.138216 1.090397 2.180003 3.462243 3.907703 9 H 3.433288 3.906302 3.455621 2.180924 1.088934 10 H 2.176311 3.393333 3.925923 3.451323 2.139805 11 C 4.234457 3.765307 2.466070 1.391140 2.470922 12 C 3.711586 2.472397 1.393058 2.453419 3.754908 13 H 4.618669 3.453620 2.183534 2.783455 4.216821 14 H 4.871064 4.634018 3.451591 2.156040 2.704681 15 S 4.997221 4.336582 3.206487 2.864973 3.855830 16 O 4.528193 3.563069 2.551654 2.934144 4.109522 17 O 6.343663 5.681773 4.434222 3.923644 4.908975 18 H 4.932569 4.227795 2.799996 2.169474 3.433647 19 H 4.062572 2.717591 2.164031 3.437900 4.620555 6 7 8 9 10 6 C 0.000000 7 H 2.177504 0.000000 8 H 3.427998 2.494672 0.000000 9 H 2.138059 4.306730 4.996531 0.000000 10 H 1.090325 2.466584 4.304570 2.491017 0.000000 11 C 3.709622 5.320326 4.634428 2.679198 4.605147 12 C 4.221048 4.608402 2.683124 4.623651 5.310149 13 H 4.926832 5.570252 3.716644 4.920485 6.009412 14 H 4.055376 5.932274 5.579310 2.456832 4.771320 15 S 4.787075 5.977832 4.944765 4.186725 5.681000 16 O 4.754620 5.433041 3.899197 4.763885 5.759633 17 O 6.000388 7.354001 6.287081 5.008871 6.848344 18 H 4.600843 6.013171 4.937773 3.688624 5.548988 19 H 4.858269 4.783367 2.480825 5.562301 5.922549 11 12 13 14 15 11 C 0.000000 12 C 2.849913 0.000000 13 H 2.675219 1.086088 0.000000 14 H 1.083270 3.931194 3.707037 0.000000 15 S 2.271517 3.024216 2.994383 2.755619 0.000000 16 O 2.837360 1.950738 2.188328 3.694380 1.481285 17 O 2.891780 4.079509 3.703178 3.025975 1.432400 18 H 1.086165 2.697641 2.119569 1.788022 2.522251 19 H 3.916787 1.085370 1.819896 4.992809 3.722877 16 17 18 19 16 O 0.000000 17 O 2.623398 0.000000 18 H 2.873670 2.825947 0.000000 19 H 2.365786 4.781384 3.732510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508607 0.6981054 0.5957352 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2746581198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611304447426E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063353 -0.000965433 0.000377375 2 6 0.001682085 -0.000182310 0.000984262 3 6 -0.000581849 -0.002609849 -0.002018634 4 6 -0.001428274 0.001085627 -0.002074238 5 6 0.000865625 0.000710439 0.001042498 6 6 -0.000592602 0.001040480 0.000069064 7 1 0.000024878 0.000056116 0.000055759 8 1 0.000103079 -0.000033020 0.000045131 9 1 0.000025231 0.000049354 0.000039397 10 1 0.000035825 0.000000393 0.000016054 11 6 0.006870000 0.002708986 -0.007325273 12 6 0.011157736 -0.003108131 -0.009057900 13 1 -0.000466618 0.000104822 0.000415013 14 1 0.000222054 0.000136738 -0.000414462 15 16 -0.007498314 -0.004563703 0.007901581 16 8 -0.010469393 0.004932662 0.009617939 17 8 -0.000234151 0.001239197 0.000862368 18 1 -0.000385943 -0.000324218 0.000334133 19 1 0.000733983 -0.000278152 -0.000870067 ------------------------------------------------------------------- Cartesian Forces: Max 0.011157736 RMS 0.003560265 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 = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016179356 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # 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 -3.057693 0.268328 -0.571537 2 6 0 -2.167164 1.196801 -0.120195 3 6 0 -0.932519 0.801236 0.518973 4 6 0 -0.637553 -0.598725 0.651631 5 6 0 -1.608674 -1.549746 0.148856 6 6 0 -2.768946 -1.132489 -0.431423 7 1 0 -3.993298 0.558994 -1.043445 8 1 0 -2.366207 2.263556 -0.225766 9 1 0 -1.382856 -2.609218 0.258636 10 1 0 -3.503364 -1.847648 -0.802992 11 6 0 0.627929 -1.025549 1.070887 12 6 0 0.065684 1.744777 0.807020 13 1 0 0.803083 1.593056 1.590862 14 1 0 0.864480 -2.082545 1.102250 15 16 0 1.915206 -0.177236 -0.563958 16 8 0 1.360045 1.207187 -0.486370 17 8 0 3.205344 -0.642140 -0.144957 18 1 0 1.180639 -0.484937 1.834189 19 1 0 -0.045301 2.780517 0.499548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363383 0.000000 3 C 2.447359 1.445461 0.000000 4 C 2.846928 2.481802 1.436834 0.000000 5 C 2.433930 2.815638 2.474123 1.449240 0.000000 6 C 1.437114 2.425818 2.831078 2.449641 1.362739 7 H 1.087447 2.143351 3.445025 3.933779 3.399235 8 H 2.139777 1.090289 2.179100 3.456982 3.905825 9 H 3.431405 3.904412 3.449894 2.179908 1.088819 10 H 2.174752 3.394158 3.920895 3.447986 2.141170 11 C 4.237391 3.764315 2.465107 1.399786 2.475342 12 C 3.719651 2.479036 1.403442 2.451671 3.753736 13 H 4.619141 3.450667 2.188204 2.785945 4.215822 14 H 4.869457 4.630264 3.447551 2.158908 2.703577 15 S 4.992826 4.330202 3.199951 2.858652 3.848327 16 O 4.517203 3.546181 2.536014 2.923485 4.100912 17 O 6.343229 5.678571 4.432387 3.924831 4.907631 18 H 4.931367 4.225594 2.801690 2.171915 3.428474 19 H 4.066057 2.719291 2.169122 3.434119 4.617174 6 7 8 9 10 6 C 0.000000 7 H 2.175942 0.000000 8 H 3.426021 2.494305 0.000000 9 H 2.139663 4.306669 4.994553 0.000000 10 H 1.090360 2.467748 4.304453 2.490703 0.000000 11 C 3.715795 5.323243 4.632966 2.685333 4.610298 12 C 4.224633 4.615803 2.692559 4.621283 5.313732 13 H 4.927232 5.569033 3.714042 4.920595 6.009531 14 H 4.056666 5.931251 5.575801 2.457557 4.771078 15 S 4.782401 5.973472 4.939872 4.179523 5.675237 16 O 4.746122 5.421141 3.881853 4.758517 5.751957 17 O 6.001220 7.353262 6.284249 5.008379 6.847848 18 H 4.599080 6.011671 4.937382 3.683265 5.545411 19 H 4.857629 4.785674 2.485947 5.558447 5.922391 11 12 13 14 15 11 C 0.000000 12 C 2.839093 0.000000 13 H 2.675471 1.086823 0.000000 14 H 1.083596 3.920922 3.708443 0.000000 15 S 2.247095 2.999074 3.002332 2.740526 0.000000 16 O 2.818892 1.907153 2.184947 3.686684 1.493603 17 O 2.875473 4.057228 3.712145 3.018267 1.433930 18 H 1.086453 2.696261 2.125984 1.785510 2.526931 19 H 3.907148 1.086101 1.822302 4.984007 3.704448 16 17 18 19 16 O 0.000000 17 O 2.634711 0.000000 18 H 2.877580 2.835695 0.000000 19 H 2.328605 4.764102 3.734620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624073 0.7001751 0.5967484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5390563690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.853335545179E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152409 -0.001616831 0.000547707 2 6 0.002482198 -0.000270144 0.001659362 3 6 -0.001056303 -0.003868713 -0.003125244 4 6 -0.002312141 0.001482474 -0.003219671 5 6 0.001325982 0.001103952 0.001655578 6 6 -0.000997716 0.001635360 0.000042693 7 1 0.000044327 0.000086356 0.000062540 8 1 0.000150483 -0.000053108 0.000064003 9 1 0.000040428 0.000075579 0.000046743 10 1 0.000063487 -0.000006500 0.000008676 11 6 0.010475058 0.004229315 -0.010972952 12 6 0.017383511 -0.004873301 -0.014093091 13 1 -0.000709424 0.000194976 0.000708532 14 1 0.000307397 0.000204086 -0.000583613 15 16 -0.010999008 -0.007604527 0.011632289 16 8 -0.016363967 0.008558579 0.014816032 17 8 -0.000104605 0.001618205 0.001372867 18 1 -0.000616292 -0.000494177 0.000602708 19 1 0.001038996 -0.000401582 -0.001225160 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383511 RMS 0.005496611 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 = 0.000003976 at pt 69 Maximum DWI gradient std dev = 0.008360115 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07686 # 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 -3.057874 0.266534 -0.570951 2 6 0 -2.164549 1.196510 -0.118348 3 6 0 -0.933713 0.797053 0.515577 4 6 0 -0.640106 -0.597149 0.648128 5 6 0 -1.607276 -1.548564 0.150651 6 6 0 -2.770041 -1.130707 -0.431389 7 1 0 -3.992647 0.560102 -1.042736 8 1 0 -2.364362 2.262895 -0.224991 9 1 0 -1.382358 -2.608254 0.259155 10 1 0 -3.502547 -1.847825 -0.802980 11 6 0 0.639163 -1.021015 1.059104 12 6 0 0.084461 1.739509 0.791592 13 1 0 0.795491 1.595425 1.601953 14 1 0 0.868255 -2.079952 1.095045 15 16 0 1.910825 -0.180421 -0.559330 16 8 0 1.346695 1.214471 -0.474347 17 8 0 3.205356 -0.640922 -0.143824 18 1 0 1.173152 -0.490752 1.843280 19 1 0 -0.032431 2.775535 0.484289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366650 0.000000 3 C 2.444188 1.440967 0.000000 4 C 2.842130 2.475606 1.430935 0.000000 5 C 2.433007 2.813955 2.467545 1.445023 0.000000 6 C 1.433390 2.424985 2.825792 2.446766 1.365795 7 H 1.087457 2.145098 3.441157 3.929094 3.400093 8 H 2.141519 1.090171 2.178047 3.451846 3.904036 9 H 3.429408 3.902635 3.444293 2.178711 1.088717 10 H 2.173037 3.395134 3.915722 3.444339 2.142666 11 C 4.240630 3.763591 2.464697 1.408933 2.479936 12 C 3.728330 2.486139 1.414597 2.450622 3.752893 13 H 4.619079 3.446797 2.192660 2.788925 4.214764 14 H 4.867857 4.626600 3.443840 2.161850 2.702315 15 S 4.988775 4.324243 3.194100 2.852870 3.840954 16 O 4.506455 3.529291 2.520803 2.913639 4.092789 17 O 6.343025 5.675623 4.431081 3.926409 4.906318 18 H 4.929866 4.223161 2.803590 2.174308 3.422680 19 H 4.069634 2.720738 2.174322 3.430904 4.614030 6 7 8 9 10 6 C 0.000000 7 H 2.174245 0.000000 8 H 3.423990 2.493897 0.000000 9 H 2.141416 4.306623 4.992677 0.000000 10 H 1.090368 2.468966 4.304364 2.490297 0.000000 11 C 3.722402 5.326474 4.631860 2.691801 4.615705 12 C 4.228712 4.623696 2.702611 4.619317 5.317730 13 H 4.927402 5.567094 3.710514 4.921083 6.009393 14 H 4.058111 5.930291 5.572488 2.458267 4.770774 15 S 4.778067 5.969341 4.935463 4.172451 5.669585 16 O 4.738060 5.409236 3.864365 4.753838 5.744632 17 O 6.002329 7.352669 6.281759 5.007985 6.847413 18 H 4.597003 6.009897 4.937035 3.677486 5.541345 19 H 4.857128 4.787823 2.490739 5.555013 5.922349 11 12 13 14 15 11 C 0.000000 12 C 2.828383 0.000000 13 H 2.676730 1.087662 0.000000 14 H 1.084031 3.910844 3.710882 0.000000 15 S 2.223298 2.974345 3.011435 2.726193 0.000000 16 O 2.801691 1.863197 2.181736 3.680369 1.507046 17 O 2.859520 4.035027 3.722423 3.011253 1.435450 18 H 1.086856 2.695433 2.133776 1.782800 2.532390 19 H 3.898107 1.086944 1.824085 4.975943 3.688232 16 17 18 19 16 O 0.000000 17 O 2.646951 0.000000 18 H 2.882584 2.846223 0.000000 19 H 2.293009 4.748680 3.737501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732667 0.7021329 0.5976642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7861277922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120410707562E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.30D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270073 -0.002363257 0.000736010 2 6 0.003295676 -0.000306226 0.002440900 3 6 -0.001583088 -0.004981897 -0.004383091 4 6 -0.003215170 0.001655822 -0.004490687 5 6 0.001831552 0.001483663 0.002337913 6 6 -0.001485027 0.002273539 0.000005331 7 1 0.000068932 0.000119373 0.000061256 8 1 0.000196206 -0.000071640 0.000079222 9 1 0.000051907 0.000097675 0.000047875 10 1 0.000095001 -0.000016805 -0.000003553 11 6 0.014209100 0.005789102 -0.014627306 12 6 0.024073058 -0.006774575 -0.019480072 13 1 -0.000992449 0.000325661 0.000981310 14 1 0.000399091 0.000269162 -0.000760235 15 16 -0.014545130 -0.011188217 0.015428795 16 8 -0.022660516 0.012900483 0.020348152 17 8 0.000089343 0.001984727 0.001935629 18 1 -0.000868576 -0.000683217 0.000869207 19 1 0.001310163 -0.000513372 -0.001526656 ------------------------------------------------------------------- Cartesian Forces: Max 0.024073058 RMS 0.007564038 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 = 0.000001703 at pt 25 Maximum DWI gradient std dev = 0.005511174 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34612 # 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 -3.058103 0.264632 -0.570369 2 6 0 -2.161990 1.196296 -0.116377 3 6 0 -0.934997 0.793174 0.512076 4 6 0 -0.642663 -0.595919 0.644549 5 6 0 -1.605840 -1.547421 0.152504 6 6 0 -2.771238 -1.128906 -0.431390 7 1 0 -3.991939 0.561217 -1.042229 8 1 0 -2.362611 2.262271 -0.224294 9 1 0 -1.381922 -2.607386 0.259538 10 1 0 -3.501669 -1.848051 -0.803079 11 6 0 0.650266 -1.016528 1.047703 12 6 0 0.103400 1.734193 0.776131 13 1 0 0.787186 1.598479 1.612295 14 1 0 0.871945 -2.077467 1.088047 15 16 0 1.906581 -0.183813 -0.554832 16 8 0 1.333289 1.222362 -0.462329 17 8 0 3.205461 -0.639793 -0.142666 18 1 0 1.165354 -0.496793 1.852109 19 1 0 -0.020610 2.770917 0.470511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370082 0.000000 3 C 2.441029 1.436305 0.000000 4 C 2.837416 2.469697 1.425689 0.000000 5 C 2.432109 2.812399 2.461242 1.440547 0.000000 6 C 1.429530 2.424249 2.820691 2.443880 1.369029 7 H 1.087504 2.146914 3.437232 3.924517 3.401061 8 H 2.143371 1.090044 2.176825 3.447080 3.902363 9 H 3.427363 3.901002 3.439088 2.177323 1.088632 10 H 2.171252 3.396226 3.910691 3.440549 2.144221 11 C 4.243999 3.763038 2.464747 1.418136 2.484601 12 C 3.737349 2.493571 1.426012 2.450173 3.752254 13 H 4.618378 3.442049 2.196568 2.792200 4.213579 14 H 4.866318 4.623086 3.440547 2.164650 2.701038 15 S 4.984920 4.318590 3.188630 2.847278 3.833647 16 O 4.495914 3.512455 2.505751 2.904430 4.085119 17 O 6.342961 5.672870 4.430065 3.928065 4.905052 18 H 4.928058 4.220510 2.805562 2.176453 3.416429 19 H 4.073237 2.722017 2.179288 3.428239 4.611088 6 7 8 9 10 6 C 0.000000 7 H 2.172499 0.000000 8 H 3.421980 2.493453 0.000000 9 H 2.143241 4.306603 4.990932 0.000000 10 H 1.090345 2.470250 4.304323 2.489793 0.000000 11 C 3.729213 5.329837 4.630974 2.698485 4.621189 12 C 4.233082 4.631858 2.713103 4.617614 5.321927 13 H 4.927236 5.564391 3.706063 4.921816 6.008899 14 H 4.059709 5.929426 5.569373 2.459097 4.770480 15 S 4.773932 5.965330 4.931388 4.165472 5.663963 16 O 4.730386 5.397356 3.846784 4.749782 5.737627 17 O 6.003626 7.352157 6.279496 5.007722 6.847016 18 H 4.594636 6.007849 4.936641 3.671443 5.536878 19 H 4.856748 4.789845 2.495285 5.551921 5.922387 11 12 13 14 15 11 C 0.000000 12 C 2.817673 0.000000 13 H 2.678762 1.088646 0.000000 14 H 1.084602 3.900860 3.714108 0.000000 15 S 2.199968 2.949860 3.020935 2.712093 0.000000 16 O 2.785560 1.818895 2.178016 3.674966 1.521364 17 O 2.843929 4.012827 3.733337 3.004473 1.436972 18 H 1.087432 2.694954 2.142589 1.780002 2.537861 19 H 3.889468 1.087924 1.825053 4.968383 3.673666 16 17 18 19 16 O 0.000000 17 O 2.659856 0.000000 18 H 2.887961 2.856854 0.000000 19 H 2.258596 4.734603 3.740756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836030 0.7040227 0.5985070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0238214858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166212117643E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382760 -0.003024288 0.000946842 2 6 0.003970516 -0.000282180 0.003189314 3 6 -0.001887101 -0.005608002 -0.005639993 4 6 -0.003788784 0.001472084 -0.005704921 5 6 0.002267325 0.001762258 0.002966614 6 6 -0.001955851 0.002809213 -0.000001518 7 1 0.000095325 0.000151746 0.000055953 8 1 0.000233767 -0.000083862 0.000091381 9 1 0.000054319 0.000109990 0.000045423 10 1 0.000124217 -0.000029182 -0.000015926 11 6 0.017430420 0.007171054 -0.017845802 12 6 0.030147138 -0.008647311 -0.024503810 13 1 -0.001257765 0.000469021 0.001144415 14 1 0.000504112 0.000328249 -0.000948925 15 16 -0.017870237 -0.014751068 0.018948365 16 8 -0.028381677 0.017227652 0.025488662 17 8 0.000262079 0.002379232 0.002476094 18 1 -0.001084457 -0.000853040 0.001050928 19 1 0.001519414 -0.000601568 -0.001743094 ------------------------------------------------------------------- Cartesian Forces: Max 0.030147138 RMS 0.009469888 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 = 0.000004958 at pt 27 Maximum DWI gradient std dev = 0.004457561 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61540 # 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 -3.058354 0.262711 -0.569755 2 6 0 -2.159516 1.196152 -0.114329 3 6 0 -0.936151 0.789748 0.508450 4 6 0 -0.644995 -0.595107 0.640901 5 6 0 -1.604417 -1.546347 0.154383 6 6 0 -2.772491 -1.127142 -0.431382 7 1 0 -3.991181 0.562361 -1.041847 8 1 0 -2.360932 2.261699 -0.223635 9 1 0 -1.381582 -2.606627 0.259839 10 1 0 -3.500755 -1.848320 -0.803233 11 6 0 0.661157 -1.012072 1.036526 12 6 0 0.122369 1.728724 0.760564 13 1 0 0.778489 1.602030 1.621457 14 1 0 0.875803 -2.075025 1.080864 15 16 0 1.902357 -0.187377 -0.550363 16 8 0 1.319876 1.230716 -0.450254 17 8 0 3.205602 -0.638666 -0.141481 18 1 0 1.157561 -0.502900 1.860241 19 1 0 -0.009571 2.766543 0.457883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373548 0.000000 3 C 2.438040 1.431657 0.000000 4 C 2.832991 2.464296 1.421315 0.000000 5 C 2.431255 2.810987 2.455460 1.435983 0.000000 6 C 1.425677 2.423625 2.816007 2.441125 1.372316 7 H 1.087579 2.148716 3.433415 3.920247 3.402097 8 H 2.145262 1.089911 2.175451 3.442847 3.900824 9 H 3.425331 3.899528 3.434469 2.175772 1.088563 10 H 2.169489 3.397399 3.906034 3.436776 2.145767 11 C 4.247348 3.762568 2.465119 1.427029 2.489267 12 C 3.746457 2.501214 1.437256 2.450175 3.751712 13 H 4.616985 3.436505 2.199677 2.795569 4.212224 14 H 4.864888 4.619767 3.437696 2.167153 2.699880 15 S 4.981125 4.313130 3.183235 2.841541 3.826347 16 O 4.485556 3.495742 2.490628 2.895680 4.077886 17 O 6.342952 5.670255 4.429096 3.929519 4.903846 18 H 4.925950 4.217667 2.807474 2.178188 3.409876 19 H 4.076799 2.723200 2.183764 3.426068 4.608326 6 7 8 9 10 6 C 0.000000 7 H 2.170782 0.000000 8 H 3.420056 2.492977 0.000000 9 H 2.145062 4.306609 4.989336 0.000000 10 H 1.090293 2.471606 4.304345 2.489186 0.000000 11 C 3.736032 5.333172 4.630183 2.705297 4.626612 12 C 4.237561 4.640085 2.723875 4.616045 5.326137 13 H 4.926661 5.560923 3.700742 4.922673 6.007992 14 H 4.061455 5.928679 5.566448 2.460176 4.770270 15 S 4.769855 5.961330 4.927510 4.158540 5.658294 16 O 4.723063 5.385537 3.829181 4.746294 5.730928 17 O 6.005019 7.351654 6.277353 5.007613 6.846635 18 H 4.592007 6.005535 4.936126 3.665270 5.532102 19 H 4.856470 4.791746 2.499646 5.549107 5.922477 11 12 13 14 15 11 C 0.000000 12 C 2.806850 0.000000 13 H 2.681313 1.089808 0.000000 14 H 1.085315 3.890856 3.717855 0.000000 15 S 2.176905 2.925462 3.030158 2.697764 0.000000 16 O 2.770293 1.774293 2.173238 3.670074 1.536324 17 O 2.828663 3.990557 3.744268 2.997536 1.438505 18 H 1.088200 2.694636 2.152079 1.777187 2.542693 19 H 3.881060 1.089078 1.825112 4.961126 3.660282 16 17 18 19 16 O 0.000000 17 O 2.673180 0.000000 18 H 2.893123 2.867018 0.000000 19 H 2.225063 4.721442 3.744071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935931 0.7058860 0.5993008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2596077859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.221066369312E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460524 -0.003450903 0.001181858 2 6 0.004400900 -0.000210720 0.003782878 3 6 -0.001769498 -0.005619032 -0.006756645 4 6 -0.003810496 0.000960241 -0.006722809 5 6 0.002539759 0.001881486 0.003437411 6 6 -0.002319036 0.003133392 0.000057034 7 1 0.000119565 0.000180225 0.000051908 8 1 0.000258915 -0.000087500 0.000102900 9 1 0.000045140 0.000109984 0.000043590 10 1 0.000145772 -0.000041529 -0.000023645 11 6 0.019695019 0.008221687 -0.020349103 12 6 0.034697347 -0.010305420 -0.028531472 13 1 -0.001451950 0.000594371 0.001152118 14 1 0.000622098 0.000378051 -0.001144229 15 16 -0.020789614 -0.017799367 0.021957042 16 8 -0.032686129 0.020853021 0.029586725 17 8 0.000334553 0.002835056 0.002932974 18 1 -0.001219037 -0.000974158 0.001101542 19 1 0.001647216 -0.000658884 -0.001860076 ------------------------------------------------------------------- Cartesian Forces: Max 0.034697347 RMS 0.010971672 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 = 0.000006895 at pt 28 Maximum DWI gradient std dev = 0.003718225 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.88468 # 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 -3.058606 0.260841 -0.569076 2 6 0 -2.157143 1.196070 -0.112237 3 6 0 -0.937004 0.786829 0.504673 4 6 0 -0.646941 -0.594716 0.637164 5 6 0 -1.603046 -1.545366 0.156262 6 6 0 -2.773768 -1.125456 -0.431324 7 1 0 -3.990376 0.563546 -1.041521 8 1 0 -2.359309 2.261188 -0.222966 9 1 0 -1.381366 -2.605989 0.260110 10 1 0 -3.499831 -1.848625 -0.803393 11 6 0 0.671813 -1.007630 1.025417 12 6 0 0.141242 1.723048 0.744863 13 1 0 0.769683 1.605915 1.629157 14 1 0 0.880019 -2.072573 1.073214 15 16 0 1.898048 -0.191094 -0.545829 16 8 0 1.306530 1.239413 -0.438102 17 8 0 3.205728 -0.637461 -0.140261 18 1 0 1.150018 -0.508966 1.867377 19 1 0 0.000839 2.762348 0.446169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376950 0.000000 3 C 2.435322 1.427163 0.000000 4 C 2.828979 2.459517 1.417871 0.000000 5 C 2.430464 2.809731 2.450334 1.431482 0.000000 6 C 1.421946 2.423123 2.811872 2.438595 1.375563 7 H 1.087671 2.150441 3.429818 3.916390 3.403166 8 H 2.147137 1.089775 2.173970 3.439218 3.899437 9 H 3.423361 3.898221 3.430523 2.174114 1.088507 10 H 2.167817 3.398628 3.901889 3.433144 2.147254 11 C 4.250583 3.762119 2.465675 1.435392 2.493907 12 C 3.755465 2.508964 1.448037 2.450482 3.751203 13 H 4.614895 3.430268 2.201851 2.798865 4.210681 14 H 4.863611 4.616673 3.435257 2.169287 2.698955 15 S 4.977269 4.307760 3.177642 2.835375 3.818984 16 O 4.475396 3.479238 2.475298 2.887260 4.071104 17 O 6.342927 5.667716 4.427954 3.930557 4.902706 18 H 4.923558 4.214656 2.809218 2.179412 3.403146 19 H 4.080253 2.724322 2.187612 3.424321 4.605746 6 7 8 9 10 6 C 0.000000 7 H 2.169148 0.000000 8 H 3.418267 2.492469 0.000000 9 H 2.146821 4.306638 4.987901 0.000000 10 H 1.090218 2.473036 4.304445 2.488480 0.000000 11 C 3.742727 5.336369 4.629399 2.712193 4.631893 12 C 4.242013 4.648213 2.734784 4.614530 5.330230 13 H 4.925649 5.556727 3.694636 4.923560 6.006654 14 H 4.063351 5.928066 5.563705 2.461612 4.770209 15 S 4.765712 5.957242 4.923720 4.151604 5.652508 16 O 4.716088 5.373837 3.811651 4.743354 5.724554 17 O 6.006433 7.351095 6.275241 5.007678 6.846254 18 H 4.589137 6.002967 4.935450 3.659060 5.527096 19 H 4.856280 4.793511 2.503837 5.546544 5.922598 11 12 13 14 15 11 C 0.000000 12 C 2.795858 0.000000 13 H 2.684157 1.091162 0.000000 14 H 1.086157 3.880766 3.721897 0.000000 15 S 2.153880 2.901067 3.038587 2.682843 0.000000 16 O 2.755714 1.729509 2.167046 3.665411 1.551724 17 O 2.813638 3.968189 3.754717 2.990149 1.440055 18 H 1.089148 2.694355 2.161972 1.774390 2.546400 19 H 3.872786 1.090447 1.824259 4.954049 3.647777 16 17 18 19 16 O 0.000000 17 O 2.686693 0.000000 18 H 2.897681 2.876294 0.000000 19 H 2.192281 4.708919 3.747257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033914 0.7077570 0.6000660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4993422520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282277363246E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000488735 -0.003584049 0.001437829 2 6 0.004565268 -0.000113278 0.004160718 3 6 -0.001203799 -0.005124558 -0.007656481 4 6 -0.003271723 0.000271474 -0.007496233 5 6 0.002618456 0.001829404 0.003702232 6 6 -0.002527877 0.003213984 0.000195189 7 1 0.000138535 0.000202517 0.000053461 8 1 0.000270382 -0.000083055 0.000116540 9 1 0.000025055 0.000098363 0.000046185 10 1 0.000156422 -0.000051671 -0.000023436 11 6 0.020878668 0.008871534 -0.022051025 12 6 0.037218185 -0.011544966 -0.031133542 13 1 -0.001545706 0.000680464 0.001014651 14 1 0.000744991 0.000414895 -0.001332026 15 16 -0.023205397 -0.020073270 0.024344709 16 8 -0.035063017 0.023344030 0.032199684 17 8 0.000262509 0.003363878 0.003277446 18 1 -0.001255558 -0.001035663 0.001022142 19 1 0.001683339 -0.000680035 -0.001878043 ------------------------------------------------------------------- Cartesian Forces: Max 0.037218185 RMS 0.011935815 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 = 0.000007638 at pt 19 Maximum DWI gradient std dev = 0.003118839 at pt 71 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15397 # 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 -3.058846 0.259072 -0.568300 2 6 0 -2.154867 1.196042 -0.110119 3 6 0 -0.937435 0.784403 0.500698 4 6 0 -0.648397 -0.594710 0.633291 5 6 0 -1.601749 -1.544497 0.158126 6 6 0 -2.775044 -1.123873 -0.431182 7 1 0 -3.989526 0.564784 -1.041182 8 1 0 -2.357733 2.260745 -0.222237 9 1 0 -1.381303 -2.605481 0.260404 10 1 0 -3.498922 -1.848958 -0.803514 11 6 0 0.682265 -1.003186 1.014214 12 6 0 0.159890 1.717172 0.729055 13 1 0 0.760990 1.610001 1.635255 14 1 0 0.884740 -2.070074 1.064888 15 16 0 1.893554 -0.194972 -0.541137 16 8 0 1.293356 1.248363 -0.425893 17 8 0 3.205792 -0.636107 -0.138996 18 1 0 1.142895 -0.514940 1.873332 19 1 0 0.010671 2.758325 0.435220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380225 0.000000 3 C 2.432923 1.422914 0.000000 4 C 2.825425 2.455382 1.415301 0.000000 5 C 2.429751 2.808638 2.445904 1.427150 0.000000 6 C 1.418408 2.422747 2.808331 2.436338 1.378706 7 H 1.087769 2.152054 3.426497 3.912982 3.404246 8 H 2.148957 1.089642 2.172434 3.436187 3.898213 9 H 3.421486 3.897084 3.427255 2.172417 1.088459 10 H 2.166283 3.399898 3.898304 3.429729 2.148654 11 C 4.253653 3.761655 2.466294 1.443128 2.498524 12 C 3.764233 2.516722 1.458193 2.450979 3.750708 13 H 4.612137 3.423436 2.203061 2.801973 4.208954 14 H 4.862519 4.613823 3.433172 2.171056 2.698346 15 S 4.973245 4.302373 3.171608 2.828532 3.811474 16 O 4.465494 3.463047 2.459727 2.879096 4.064822 17 O 6.342818 5.665181 4.426443 3.931020 4.901623 18 H 4.920903 4.211504 2.810728 2.180090 3.396320 19 H 4.083535 2.725377 2.190790 3.422930 4.603364 6 7 8 9 10 6 C 0.000000 7 H 2.167632 0.000000 8 H 3.416643 2.491927 0.000000 9 H 2.148480 4.306685 4.986634 0.000000 10 H 1.090128 2.474537 4.304632 2.487681 0.000000 11 C 3.749230 5.339365 4.628569 2.719171 4.637002 12 C 4.246354 4.656113 2.745697 4.613051 5.334131 13 H 4.924201 5.551863 3.687842 4.924421 6.004901 14 H 4.065408 5.927603 5.561144 2.463495 4.770357 15 S 4.761382 5.952975 4.919928 4.144601 5.646531 16 O 4.709502 5.362341 3.794318 4.740983 5.718559 17 O 6.007803 7.350421 6.273078 5.007934 6.845859 18 H 4.586047 6.000161 4.934596 3.652872 5.521917 19 H 4.856163 4.795098 2.507823 5.544238 5.922733 11 12 13 14 15 11 C 0.000000 12 C 2.784698 0.000000 13 H 2.687124 1.092706 0.000000 14 H 1.087112 3.870584 3.726068 0.000000 15 S 2.130621 2.876677 3.045867 2.667027 0.000000 16 O 2.741681 1.684765 2.159288 3.660795 1.567397 17 O 2.798719 3.945752 3.764310 2.982094 1.441626 18 H 1.090251 2.694066 2.172074 1.771629 2.548632 19 H 3.864614 1.092065 1.822556 4.947112 3.635998 16 17 18 19 16 O 0.000000 17 O 2.700176 0.000000 18 H 2.901432 2.884387 0.000000 19 H 2.160274 4.696881 3.750248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131227 0.7096637 0.6008185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7472190118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346698310017E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466450 -0.003441228 0.001707957 2 6 0.004502420 -0.000010437 0.004316048 3 6 -0.000299041 -0.004343908 -0.008319143 4 6 -0.002305687 -0.000424552 -0.008046356 5 6 0.002526368 0.001629216 0.003761829 6 6 -0.002577401 0.003078300 0.000409718 7 1 0.000150307 0.000217352 0.000063294 8 1 0.000269054 -0.000072608 0.000134472 9 1 -0.000003068 0.000077841 0.000055733 10 1 0.000155032 -0.000057805 -0.000013540 11 6 0.021077040 0.009110340 -0.022982698 12 6 0.037533992 -0.012162782 -0.032053407 13 1 -0.001535387 0.000718755 0.000778637 14 1 0.000860274 0.000435402 -0.001495635 15 16 -0.025069281 -0.021523653 0.026067599 16 8 -0.035281390 0.024514393 0.033067486 17 8 0.000038444 0.003958023 0.003510465 18 1 -0.001200607 -0.001041961 0.000842975 19 1 0.001625380 -0.000660688 -0.001805433 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533992 RMS 0.012316174 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 = 0.000007777 at pt 29 Maximum DWI gradient std dev = 0.002779444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42324 # 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 -3.059063 0.257433 -0.567387 2 6 0 -2.152671 1.196062 -0.107977 3 6 0 -0.937358 0.782409 0.496453 4 6 0 -0.649293 -0.595037 0.629194 5 6 0 -1.600532 -1.543756 0.159973 6 6 0 -2.776308 -1.122402 -0.430915 7 1 0 -3.988635 0.566089 -1.040759 8 1 0 -2.356195 2.260373 -0.221384 9 1 0 -1.381418 -2.605112 0.260779 10 1 0 -3.498053 -1.849310 -0.803543 11 6 0 0.692603 -0.998718 1.002723 12 6 0 0.178156 1.711166 0.713228 13 1 0 0.752566 1.614193 1.639730 14 1 0 0.890090 -2.067509 1.055692 15 16 0 1.888766 -0.199048 -0.536186 16 8 0 1.280505 1.257501 -0.413699 17 8 0 3.205747 -0.634522 -0.137661 18 1 0 1.136308 -0.520830 1.877998 19 1 0 0.019897 2.754514 0.424951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383340 0.000000 3 C 2.430842 1.418954 0.000000 4 C 2.822322 2.451856 1.413491 0.000000 5 C 2.429125 2.807714 2.442144 1.423057 0.000000 6 C 1.415104 2.422496 2.805363 2.434366 1.381716 7 H 1.087866 2.153534 3.423464 3.910007 3.405325 8 H 2.150700 1.089514 2.170891 3.433709 3.897160 9 H 3.419725 3.896118 3.424622 2.170746 1.088416 10 H 2.164913 3.401199 3.895266 3.426568 2.149957 11 C 4.256543 3.761157 2.466879 1.450231 2.503151 12 C 3.772653 2.524375 1.467635 2.451593 3.750246 13 H 4.608761 3.416097 2.203358 2.804833 4.207065 14 H 4.861641 4.611227 3.431377 2.172505 2.698116 15 S 4.968939 4.296849 3.164898 2.820756 3.803692 16 O 4.455963 3.447309 2.443973 2.871174 4.059127 17 O 6.342562 5.662558 4.424377 3.930771 4.900573 18 H 4.918002 4.208230 2.811972 2.180227 3.389437 19 H 4.086581 2.726323 2.193319 3.421845 4.601210 6 7 8 9 10 6 C 0.000000 7 H 2.166252 0.000000 8 H 3.415197 2.491352 0.000000 9 H 2.150020 4.306750 4.985541 0.000000 10 H 1.090029 2.476104 4.304910 2.486798 0.000000 11 C 3.755525 5.342137 4.627665 2.726270 4.641951 12 C 4.250534 4.663670 2.756458 4.611642 5.337800 13 H 4.922345 5.546398 3.680446 4.925234 6.002766 14 H 4.067642 5.927301 5.558763 2.465899 4.770762 15 S 4.756741 5.948434 4.916049 4.137439 5.640272 16 O 4.703400 5.351176 3.777343 4.739254 5.713044 17 O 6.009077 7.349570 6.270775 5.008400 6.845440 18 H 4.582744 5.997131 4.933566 3.646721 5.516596 19 H 4.856105 4.796440 2.511521 5.542223 5.922869 11 12 13 14 15 11 C 0.000000 12 C 2.773434 0.000000 13 H 2.690107 1.094421 0.000000 14 H 1.088173 3.860378 3.730274 0.000000 15 S 2.106779 2.852392 3.051787 2.650014 0.000000 16 O 2.728076 1.640411 2.150005 3.656121 1.583199 17 O 2.783704 3.923337 3.772789 2.973182 1.443225 18 H 1.091493 2.693799 2.182282 1.768905 2.549121 19 H 3.856566 1.093949 1.820116 4.940342 3.624912 16 17 18 19 16 O 0.000000 17 O 2.713393 0.000000 18 H 2.904329 2.891087 0.000000 19 H 2.129205 4.685268 3.753078 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228895 0.7116327 0.6015717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0061042714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411093628115E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399858 -0.003077588 0.001983821 2 6 0.004270255 0.000081004 0.004268572 3 6 0.000779032 -0.003488572 -0.008749909 4 6 -0.001085925 -0.001003792 -0.008421649 5 6 0.002310456 0.001320026 0.003640357 6 6 -0.002484503 0.002779133 0.000689515 7 1 0.000153823 0.000224112 0.000082834 8 1 0.000256656 -0.000058532 0.000158131 9 1 -0.000035428 0.000051725 0.000073540 10 1 0.000141664 -0.000058691 0.000007063 11 6 0.020460281 0.008954020 -0.023207908 12 6 0.035642346 -0.011977971 -0.031138047 13 1 -0.001434696 0.000710267 0.000502798 14 1 0.000954483 0.000436315 -0.001619907 15 16 -0.026343329 -0.022216460 0.027088364 16 8 -0.033268708 0.024329139 0.032042076 17 8 -0.000320587 0.004599453 0.003650922 18 1 -0.001072726 -0.001005180 0.000602660 19 1 0.001476764 -0.000598409 -0.001653234 ------------------------------------------------------------------- Cartesian Forces: Max 0.035642346 RMS 0.012113409 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= -0.0010903360 Current lowest Hessian eigenvalue = 0.0002127852 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569751 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69251 # 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 -3.059246 0.255946 -0.566284 2 6 0 -2.150520 1.196124 -0.105799 3 6 0 -0.936696 0.780759 0.491827 4 6 0 -0.649558 -0.595647 0.624727 5 6 0 -1.599389 -1.543158 0.161809 6 6 0 -2.777556 -1.121046 -0.430474 7 1 0 -3.987707 0.567477 -1.040161 8 1 0 -2.354680 2.260072 -0.220319 9 1 0 -1.381742 -2.604895 0.261312 10 1 0 -3.497258 -1.849665 -0.803408 11 6 0 0.702969 -0.994196 0.990695 12 6 0 0.195827 1.705175 0.697551 13 1 0 0.744502 1.618435 1.642667 14 1 0 0.896204 -2.064869 1.045398 15 16 0 1.883541 -0.203404 -0.530853 16 8 0 1.268206 1.266781 -0.401651 17 8 0 3.205537 -0.632597 -0.136217 18 1 0 1.130339 -0.526705 1.881293 19 1 0 0.028417 2.751003 0.415329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386277 0.000000 3 C 2.429042 1.415294 0.000000 4 C 2.819630 2.448877 1.412304 0.000000 5 C 2.428596 2.806961 2.438989 1.419243 0.000000 6 C 1.412055 2.422367 2.802903 2.432667 1.384578 7 H 1.087957 2.154874 3.420694 3.907422 3.406402 8 H 2.152353 1.089395 2.169378 3.431716 3.896287 9 H 3.418092 3.895323 3.422551 2.169158 1.088373 10 H 2.163719 3.402527 3.892716 3.423671 2.151161 11 C 4.259260 3.760612 2.467354 1.456744 2.507840 12 C 3.780614 2.531768 1.476305 2.452297 3.749866 13 H 4.604816 3.408318 2.202852 2.807448 4.205049 14 H 4.860997 4.608890 3.429805 2.173697 2.698314 15 S 4.964212 4.291037 3.157244 2.811727 3.795461 16 O 4.446992 3.432232 2.428191 2.863548 4.054176 17 O 6.342079 5.659726 4.421550 3.929651 4.899516 18 H 4.914855 4.204845 2.812954 2.179850 3.382487 19 H 4.089320 2.727085 2.195258 3.421047 4.599331 6 7 8 9 10 6 C 0.000000 7 H 2.165016 0.000000 8 H 3.413934 2.490742 0.000000 9 H 2.151436 4.306836 4.984625 0.000000 10 H 1.089925 2.477735 4.305278 2.485842 0.000000 11 C 3.761631 5.344683 4.626666 2.733563 4.646777 12 C 4.254524 4.670755 2.766854 4.610395 5.341221 13 H 4.920118 5.540386 3.672512 4.926010 6.000294 14 H 4.070076 5.927174 5.556564 2.468898 4.771468 15 S 4.751628 5.943501 4.911992 4.129983 5.633601 16 O 4.697951 5.340538 3.760960 4.738314 5.708177 17 O 6.010205 7.348472 6.268223 5.009103 6.844987 18 H 4.579209 5.993874 4.932369 3.640572 5.511125 19 H 4.856092 4.797446 2.514799 5.540570 5.922993 11 12 13 14 15 11 C 0.000000 12 C 2.762197 0.000000 13 H 2.693072 1.096272 0.000000 14 H 1.089345 3.850293 3.734498 0.000000 15 S 2.081877 2.828432 3.056255 2.631436 0.000000 16 O 2.714800 1.597007 2.139430 3.651332 1.598991 17 O 2.768308 3.901115 3.779982 2.963213 1.444859 18 H 1.092867 2.693669 2.192588 1.766207 2.547604 19 H 3.848712 1.096098 1.817098 4.933828 3.614591 16 17 18 19 16 O 0.000000 17 O 2.726048 0.000000 18 H 2.906447 2.896206 0.000000 19 H 2.099393 4.674082 3.755883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327787 0.7136938 0.6023376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2777736203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472317906159E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298269 -0.002557123 0.002255540 2 6 0.003918650 0.000147780 0.004042448 3 6 0.001862143 -0.002708387 -0.008953603 4 6 0.000230968 -0.001401917 -0.008668715 5 6 0.002021481 0.000943077 0.003365415 6 6 -0.002272665 0.002371236 0.001022194 7 1 0.000148227 0.000222348 0.000112868 8 1 0.000234834 -0.000042858 0.000188320 9 1 -0.000068049 0.000023189 0.000099946 10 1 0.000116785 -0.000053574 0.000039493 11 6 0.019179028 0.008419138 -0.022768202 12 6 0.031629689 -0.010856768 -0.028313103 13 1 -0.001266027 0.000661566 0.000242555 14 1 0.001014322 0.000414403 -0.001691870 15 16 -0.026972206 -0.022250034 0.027336330 16 8 -0.029046924 0.022834890 0.029060080 17 8 -0.000783790 0.005265758 0.003725996 18 1 -0.000893805 -0.000939466 0.000337221 19 1 0.001245608 -0.000493260 -0.001432912 ------------------------------------------------------------------- Cartesian Forces: Max 0.031629689 RMS 0.011355866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002596419 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96175 # 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 -3.059382 0.254631 -0.564905 2 6 0 -2.148368 1.196222 -0.103563 3 6 0 -0.935360 0.779349 0.486645 4 6 0 -0.649083 -0.596504 0.619658 5 6 0 -1.598300 -1.542724 0.163646 6 6 0 -2.778788 -1.119798 -0.429778 7 1 0 -3.986753 0.568976 -1.039252 8 1 0 -2.353177 2.259845 -0.218904 9 1 0 -1.382314 -2.604852 0.262115 10 1 0 -3.496584 -1.850000 -0.802985 11 6 0 0.713559 -0.989595 0.977791 12 6 0 0.212552 1.699452 0.682325 13 1 0 0.736827 1.622710 1.644237 14 1 0 0.903246 -2.062169 1.033684 15 16 0 1.877682 -0.208181 -0.524974 16 8 0 1.256843 1.276167 -0.389983 17 8 0 3.205087 -0.630169 -0.134589 18 1 0 1.125059 -0.532714 1.883115 19 1 0 0.036034 2.747944 0.406384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389020 0.000000 3 C 2.427459 1.411920 0.000000 4 C 2.817296 2.446379 1.411601 0.000000 5 C 2.428175 2.806386 2.436359 1.415730 0.000000 6 C 1.409272 2.422354 2.800861 2.431213 1.387289 7 H 1.088042 2.156063 3.418131 3.905171 3.407484 8 H 2.153909 1.089286 2.167920 3.430139 3.895603 9 H 3.416601 3.894704 3.420964 2.167700 1.088329 10 H 2.162707 3.403872 3.890565 3.421027 2.152273 11 C 4.261818 3.760020 2.467655 1.462728 2.512663 12 C 3.787960 2.538662 1.484109 2.453111 3.749656 13 H 4.600343 3.400154 2.201701 2.809879 4.202969 14 H 4.860604 4.606820 3.428403 2.174699 2.698985 15 S 4.958870 4.284742 3.148300 2.800985 3.786509 16 O 4.438911 3.418170 2.412687 2.856365 4.050246 17 O 6.341263 5.656514 4.417688 3.927422 4.898390 18 H 4.911441 4.201361 2.813709 2.178984 3.375407 19 H 4.091651 2.727544 2.196682 3.420556 4.597804 6 7 8 9 10 6 C 0.000000 7 H 2.163931 0.000000 8 H 3.412859 2.490096 0.000000 9 H 2.152729 4.306953 4.983897 0.000000 10 H 1.089821 2.479422 4.305736 2.484830 0.000000 11 C 3.767585 5.347012 4.625561 2.741155 4.651534 12 C 4.258293 4.677175 2.776548 4.609469 5.344385 13 H 4.917565 5.533866 3.664064 4.926794 5.997532 14 H 4.072733 5.927231 5.554554 2.472571 4.772512 15 S 4.745821 5.938017 4.907648 4.122027 5.626330 16 O 4.693458 5.330757 3.745549 4.738427 5.704258 17 O 6.011126 7.347035 6.265269 5.010089 6.844496 18 H 4.575386 5.990373 4.931024 3.634324 5.505448 19 H 4.856111 4.797976 2.517450 5.539399 5.923095 11 12 13 14 15 11 C 0.000000 12 C 2.751233 0.000000 13 H 2.696077 1.098193 0.000000 14 H 1.090651 3.840612 3.738824 0.000000 15 S 2.055260 2.805227 3.059280 2.610787 0.000000 16 O 2.701785 1.555493 2.128041 3.646415 1.614606 17 O 2.752142 3.879401 3.785762 2.951941 1.446540 18 H 1.094387 2.693906 2.203098 1.763509 2.543748 19 H 3.841191 1.098470 1.813710 4.927753 3.605242 16 17 18 19 16 O 0.000000 17 O 2.737700 0.000000 18 H 2.907988 2.899508 0.000000 19 H 2.071401 4.663389 3.758913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428577 0.7158847 0.6031279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5626352611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527478936746E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.18D-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 -0.000174129 -0.001942329 0.002510012 2 6 0.003479471 0.000179912 0.003655551 3 6 0.002801756 -0.002084273 -0.008918956 4 6 0.001515248 -0.001600966 -0.008817163 5 6 0.001706243 0.000536553 0.002957325 6 6 -0.001965057 0.001902592 0.001396249 7 1 0.000132267 0.000211325 0.000153959 8 1 0.000204620 -0.000027190 0.000225045 9 1 -0.000096924 -0.000004926 0.000134274 10 1 0.000080710 -0.000042221 0.000085597 11 6 0.017324160 0.007505315 -0.021649789 12 6 0.025708087 -0.008755842 -0.023644199 13 1 -0.001054914 0.000582233 0.000042478 14 1 0.001025882 0.000365714 -0.001698895 15 16 -0.026859985 -0.021700292 0.026678566 16 8 -0.022776598 0.020152800 0.024203420 17 8 -0.001311287 0.005930684 0.003766162 18 1 -0.000685893 -0.000858501 0.000077546 19 1 0.000946344 -0.000350589 -0.001157181 ------------------------------------------------------------------- Cartesian Forces: Max 0.026859985 RMS 0.010111944 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002960064 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23091 # 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 -3.059455 0.253517 -0.563115 2 6 0 -2.146160 1.196345 -0.101246 3 6 0 -0.933218 0.778064 0.480651 4 6 0 -0.647683 -0.597590 0.613612 5 6 0 -1.597229 -1.542491 0.165489 6 6 0 -2.780004 -1.118659 -0.428690 7 1 0 -3.985809 0.570612 -1.037797 8 1 0 -2.351683 2.259699 -0.216913 9 1 0 -1.383192 -2.605019 0.263368 10 1 0 -3.496129 -1.850277 -0.802042 11 6 0 0.724592 -0.984930 0.963586 12 6 0 0.227706 1.694438 0.668101 13 1 0 0.729525 1.627035 1.644716 14 1 0 0.911389 -2.059486 1.020118 15 16 0 1.870909 -0.213602 -0.518348 16 8 0 1.247093 1.285604 -0.379117 17 8 0 3.204281 -0.626972 -0.132650 18 1 0 1.120567 -0.539116 1.883283 19 1 0 0.042383 2.745594 0.398260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391530 0.000000 3 C 2.426001 1.408827 0.000000 4 C 2.815264 2.444312 1.411253 0.000000 5 C 2.427882 2.806011 2.434176 1.412547 0.000000 6 C 1.406779 2.422441 2.799121 2.429958 1.389834 7 H 1.088120 2.157076 3.415704 3.903195 3.408579 8 H 2.155357 1.089192 2.166537 3.428920 3.895136 9 H 3.415283 3.894282 3.419786 2.166428 1.088282 10 H 2.161879 3.405208 3.888700 3.418617 2.153292 11 C 4.264221 3.759395 2.467733 1.468214 2.517676 12 C 3.794413 2.544648 1.490847 2.454113 3.749763 13 H 4.595371 3.391673 2.200117 2.812265 4.200928 14 H 4.860475 4.605053 3.427141 2.175568 2.700156 15 S 4.952645 4.277707 3.137600 2.787847 3.776449 16 O 4.432315 3.405782 2.398032 2.849932 4.047825 17 O 6.339948 5.652671 4.412387 3.923697 4.897097 18 H 4.907720 4.197820 2.814316 2.177658 3.368085 19 H 4.093420 2.727526 2.197672 3.420446 4.596758 6 7 8 9 10 6 C 0.000000 7 H 2.163010 0.000000 8 H 3.411980 2.489425 0.000000 9 H 2.153902 4.307119 4.983385 0.000000 10 H 1.089721 2.481143 4.306279 2.483795 0.000000 11 C 3.773395 5.349124 4.624356 2.749136 4.656260 12 C 4.261782 4.682604 2.784963 4.609135 5.347268 13 H 4.914737 5.526869 3.655102 4.927674 5.994537 14 H 4.075609 5.927477 5.552770 2.476969 4.773914 15 S 4.739004 5.931776 4.902895 4.113286 5.618210 16 O 4.690463 5.322437 3.731805 4.740056 5.701822 17 O 6.011743 7.345127 6.261686 5.011427 6.843979 18 H 4.571164 5.986592 4.929575 3.627794 5.499454 19 H 4.856147 4.797826 2.519144 5.538909 5.923160 11 12 13 14 15 11 C 0.000000 12 C 2.741025 0.000000 13 H 2.699319 1.100065 0.000000 14 H 1.092136 3.831878 3.743479 0.000000 15 S 2.026109 2.783595 3.060972 2.587440 0.000000 16 O 2.689086 1.517551 2.116685 3.641454 1.629771 17 O 2.734725 3.858775 3.789986 2.939102 1.448281 18 H 1.096079 2.694927 2.214055 1.760777 2.537086 19 H 3.834294 1.100948 1.810246 4.922467 3.597294 16 17 18 19 16 O 0.000000 17 O 2.747595 0.000000 18 H 2.909307 2.900615 0.000000 19 H 2.046268 4.653350 3.762591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531314 0.7182523 0.6039524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8581476043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574282394822E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046995 -0.001299274 0.002727105 2 6 0.002970073 0.000171857 0.003120245 3 6 0.003473714 -0.001634618 -0.008613599 4 6 0.002642585 -0.001612189 -0.008867643 5 6 0.001409220 0.000137394 0.002426790 6 6 -0.001587534 0.001416152 0.001797472 7 1 0.000103903 0.000189701 0.000206332 8 1 0.000166402 -0.000012883 0.000266471 9 1 -0.000117614 -0.000029846 0.000173870 10 1 0.000033595 -0.000025231 0.000148082 11 6 0.014921131 0.006185637 -0.019764254 12 6 0.018411109 -0.005823766 -0.017533468 13 1 -0.000827970 0.000484462 -0.000069353 14 1 0.000973011 0.000284918 -0.001626131 15 16 -0.025849866 -0.020581551 0.024896443 16 8 -0.014958869 0.016551450 0.017900710 17 8 -0.001849800 0.006558153 0.003803545 18 1 -0.000472345 -0.000774939 -0.000146623 19 1 0.000606248 -0.000185428 -0.000845993 ------------------------------------------------------------------- Cartesian Forces: Max 0.025849866 RMS 0.008532567 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 = 0.000006463 at pt 29 Maximum DWI gradient std dev = 0.003689510 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49986 # 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 -3.059448 0.252656 -0.560714 2 6 0 -2.143860 1.196477 -0.098864 3 6 0 -0.930102 0.776787 0.473541 4 6 0 -0.645079 -0.598895 0.606056 5 6 0 -1.596122 -1.542524 0.167289 6 6 0 -2.781187 -1.117641 -0.426981 7 1 0 -3.984991 0.572378 -1.035384 8 1 0 -2.350241 2.259648 -0.213996 9 1 0 -1.384436 -2.605455 0.265341 10 1 0 -3.496093 -1.850428 -0.800123 11 6 0 0.736123 -0.980403 0.947776 12 6 0 0.240227 1.690863 0.655816 13 1 0 0.722574 1.631445 1.644510 14 1 0 0.920635 -2.057094 1.004337 15 16 0 1.862919 -0.219936 -0.510838 16 8 0 1.240122 1.294945 -0.369760 17 8 0 3.202945 -0.622591 -0.130186 18 1 0 1.117027 -0.546309 1.881568 19 1 0 0.046857 2.744353 0.391298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393701 0.000000 3 C 2.424564 1.406057 0.000000 4 C 2.813479 2.442666 1.411133 0.000000 5 C 2.427753 2.805883 2.432401 1.409765 0.000000 6 C 1.404645 2.422599 2.797554 2.428831 1.392143 7 H 1.088193 2.157854 3.413354 3.901438 3.409682 8 H 2.156665 1.089120 2.165267 3.428021 3.894944 9 H 3.414210 3.894105 3.418965 2.165414 1.088231 10 H 2.161236 3.406454 3.887003 3.416425 2.154201 11 C 4.266419 3.758798 2.467574 1.473106 2.522798 12 C 3.799505 2.549085 1.496139 2.455450 3.750418 13 H 4.589963 3.383045 2.198397 2.814831 4.199121 14 H 4.860595 4.603684 3.426055 2.176335 2.701758 15 S 4.945252 4.269687 3.124648 2.771482 3.764845 16 O 4.428220 3.396236 2.385272 2.844790 4.047708 17 O 6.337900 5.647860 4.405091 3.917895 4.895489 18 H 4.903675 4.194377 2.814935 2.175940 3.360413 19 H 4.094387 2.726797 2.198301 3.420847 4.596398 6 7 8 9 10 6 C 0.000000 7 H 2.162282 0.000000 8 H 3.411328 2.488768 0.000000 9 H 2.154950 4.307365 4.983149 0.000000 10 H 1.089635 2.482813 4.306884 2.482816 0.000000 11 C 3.778923 5.350978 4.623125 2.757405 4.660874 12 C 4.264867 4.686538 2.791168 4.609810 5.349822 13 H 4.911709 5.519477 3.645666 4.928785 5.991396 14 H 4.078569 5.927879 5.551327 2.481968 4.775591 15 S 4.730816 5.924606 4.897669 4.103470 5.609028 16 O 4.689859 5.316669 3.720971 4.743920 5.701782 17 O 6.011905 7.342599 6.257172 5.013208 6.843502 18 H 4.566387 5.982529 4.928157 3.620717 5.493002 19 H 4.856172 4.796738 2.519404 5.539395 5.923174 11 12 13 14 15 11 C 0.000000 12 C 2.732547 0.000000 13 H 2.703215 1.101682 0.000000 14 H 1.093850 3.825128 3.748915 0.000000 15 S 1.993874 2.765024 3.061620 2.561016 0.000000 16 O 2.677149 1.486051 2.106744 3.636809 1.643971 17 O 2.715740 3.840256 3.792422 2.924702 1.450068 18 H 1.097950 2.697440 2.225848 1.758004 2.527149 19 H 3.828649 1.103269 1.807124 4.918658 3.591509 16 17 18 19 16 O 0.000000 17 O 2.754453 0.000000 18 H 2.910987 2.898970 0.000000 19 H 2.025802 4.644260 3.767575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633916 0.7208326 0.6048094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1543183987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611700900462E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049219 -0.000713974 0.002876087 2 6 0.002413391 0.000127226 0.002461957 3 6 0.003787479 -0.001319354 -0.008003155 4 6 0.003451824 -0.001466913 -0.008771471 5 6 0.001175889 -0.000210855 0.001784334 6 6 -0.001184062 0.000957873 0.002196183 7 1 0.000061002 0.000156123 0.000268351 8 1 0.000121121 -0.000001593 0.000305948 9 1 -0.000124751 -0.000048348 0.000211160 10 1 -0.000023380 -0.000005172 0.000228707 11 6 0.011977117 0.004428243 -0.016977386 12 6 0.010950875 -0.002586436 -0.011064452 13 1 -0.000613953 0.000384894 -0.000092073 14 1 0.000839110 0.000167318 -0.001458001 15 16 -0.023743664 -0.018827802 0.021721631 16 8 -0.006813687 0.012598030 0.011283905 17 8 -0.002318684 0.007090184 0.003867760 18 1 -0.000283307 -0.000700511 -0.000300026 19 1 0.000278460 -0.000028933 -0.000539460 ------------------------------------------------------------------- Cartesian Forces: Max 0.023743664 RMS 0.006884765 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 = 0.000004928 at pt 33 Maximum DWI gradient std dev = 0.004424566 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76836 # 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 -3.059374 0.252105 -0.557488 2 6 0 -2.141500 1.196588 -0.096543 3 6 0 -0.925918 0.775452 0.465160 4 6 0 -0.641066 -0.600366 0.596503 5 6 0 -1.594899 -1.542906 0.168860 6 6 0 -2.782300 -1.116791 -0.424350 7 1 0 -3.984586 0.574151 -1.031397 8 1 0 -2.348995 2.259701 -0.209789 9 1 0 -1.386026 -2.606212 0.268290 10 1 0 -3.496838 -1.850368 -0.796466 11 6 0 0.747581 -0.976695 0.930851 12 6 0 0.248929 1.689568 0.646521 13 1 0 0.716003 1.635968 1.644107 14 1 0 0.930268 -2.055684 0.986732 15 16 0 1.853669 -0.227277 -0.502724 16 8 0 1.237358 1.303906 -0.362668 17 8 0 3.200897 -0.616532 -0.126918 18 1 0 1.114536 -0.554768 1.878017 19 1 0 0.048822 2.744626 0.385916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395354 0.000000 3 C 2.423084 1.403746 0.000000 4 C 2.811871 2.441446 1.411122 0.000000 5 C 2.427826 2.806072 2.431073 1.407501 0.000000 6 C 1.402987 2.422768 2.796063 2.427698 1.394057 7 H 1.088265 2.158320 3.411108 3.899830 3.410741 8 H 2.157771 1.089077 2.164185 3.427406 3.895107 9 H 3.413499 3.894243 3.418495 2.164742 1.088178 10 H 2.160759 3.407459 3.885391 3.414425 2.154938 11 C 4.268256 3.758388 2.467283 1.477076 2.527536 12 C 3.802737 2.551337 1.499589 2.457314 3.751900 13 H 4.584274 3.374646 2.196886 2.817854 4.197840 14 H 4.860839 4.602881 3.425317 2.176998 2.703391 15 S 4.936680 4.260722 3.109400 2.751582 3.751604 16 O 4.427883 3.391020 2.375779 2.841608 4.050746 17 O 6.334897 5.641767 4.395313 3.909512 4.893395 18 H 4.899414 4.191408 2.815866 2.174050 3.352413 19 H 4.094332 2.725197 2.198646 3.421880 4.596941 6 7 8 9 10 6 C 0.000000 7 H 2.161778 0.000000 8 H 3.410937 2.488228 0.000000 9 H 2.155853 4.307715 4.983269 0.000000 10 H 1.089573 2.484227 4.307482 2.482041 0.000000 11 C 3.783683 5.352471 4.622131 2.765247 4.664978 12 C 4.267408 4.688520 2.794195 4.611926 5.352021 13 H 4.908597 5.511924 3.635956 4.930263 5.988235 14 H 4.081156 5.928294 5.550476 2.486858 4.777156 15 S 4.721186 5.916672 4.892163 4.092606 5.598986 16 O 4.692679 5.314926 3.714679 4.750713 5.705282 17 O 6.011437 7.339413 6.251471 5.015464 6.843267 18 H 4.560931 5.978310 4.927089 3.612818 5.486001 19 H 4.856164 4.794593 2.517845 5.541127 5.923150 11 12 13 14 15 11 C 0.000000 12 C 2.727354 0.000000 13 H 2.708457 1.102818 0.000000 14 H 1.095772 3.821895 3.755842 0.000000 15 S 1.959642 2.751409 3.061838 2.532632 0.000000 16 O 2.667248 1.464305 2.099815 3.633460 1.656495 17 O 2.695803 3.824974 3.792755 2.909833 1.451817 18 H 1.099910 2.702388 2.238943 1.755305 2.514258 19 H 3.825369 1.105036 1.804798 4.917409 3.588783 16 17 18 19 16 O 0.000000 17 O 2.756655 0.000000 18 H 2.913832 2.894215 0.000000 19 H 2.012130 4.636373 3.774667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729835 0.7235870 0.6056638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4289370079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640558613717E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067332 -0.000293962 0.002926383 2 6 0.001874583 0.000066327 0.001757757 3 6 0.003729278 -0.001054281 -0.007126667 4 6 0.003738861 -0.001222282 -0.008410312 5 6 0.001035310 -0.000457286 0.001068956 6 6 -0.000840958 0.000578240 0.002527606 7 1 0.000005416 0.000112620 0.000333247 8 1 0.000073901 0.000004282 0.000328206 9 1 -0.000113584 -0.000056973 0.000229797 10 1 -0.000084803 0.000012147 0.000321399 11 6 0.008642171 0.002311760 -0.013314853 12 6 0.005199374 0.000013578 -0.005984440 13 1 -0.000442351 0.000303861 -0.000063843 14 1 0.000623753 0.000020498 -0.001196157 15 16 -0.020486162 -0.016370946 0.017121020 16 8 -0.000299731 0.009150928 0.006168895 17 8 -0.002607361 0.007446705 0.003963504 18 1 -0.000156550 -0.000642750 -0.000345618 19 1 0.000041520 0.000077532 -0.000304881 ------------------------------------------------------------------- Cartesian Forces: Max 0.020486162 RMS 0.005430822 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 = 0.000002998 at pt 33 Maximum DWI gradient std dev = 0.004158205 at pt 35 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 = 0.26809 NET REACTION COORDINATE UP TO THIS POINT = 4.03645 # 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 -3.059335 0.251833 -0.553306 2 6 0 -2.139144 1.196654 -0.094510 3 6 0 -0.920782 0.774113 0.455651 4 6 0 -0.635884 -0.601902 0.584937 5 6 0 -1.593478 -1.543673 0.169858 6 6 0 -2.783368 -1.116161 -0.420568 7 1 0 -3.985045 0.575682 -1.025172 8 1 0 -2.348130 2.259829 -0.204253 9 1 0 -1.387746 -2.607272 0.272114 10 1 0 -3.498824 -1.850070 -0.790180 11 6 0 0.757614 -0.974994 0.914543 12 6 0 0.253899 1.690703 0.640130 13 1 0 0.709763 1.640701 1.643779 14 1 0 0.938586 -2.056335 0.968934 15 16 0 1.843671 -0.235301 -0.494946 16 8 0 1.239317 1.312335 -0.357657 17 8 0 3.198083 -0.608420 -0.122581 18 1 0 1.112679 -0.564934 1.873499 19 1 0 0.048474 2.746380 0.381873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.421606 1.402008 0.000000 4 C 2.810262 2.440541 1.411134 0.000000 5 C 2.428074 2.806606 2.430294 1.405777 0.000000 6 C 1.401850 2.422901 2.794660 2.426354 1.395424 7 H 1.088336 2.158491 3.409093 3.898209 3.411650 8 H 2.158633 1.089064 2.163365 3.426968 3.895650 9 H 3.413211 3.894723 3.418407 2.164409 1.088129 10 H 2.160383 3.408109 3.883906 3.412520 2.155433 11 C 4.269517 3.758384 2.467178 1.479755 2.530925 12 C 3.804228 2.551556 1.501347 2.459836 3.754350 13 H 4.578453 3.366764 2.195746 2.821556 4.197332 14 H 4.860888 4.602747 3.425222 2.177565 2.704200 15 S 4.927491 4.251313 3.092693 2.729237 3.737351 16 O 4.431856 3.390668 2.370059 2.840628 4.057066 17 O 6.330942 5.634277 4.383012 3.898708 4.890733 18 H 4.895119 4.189345 2.817500 2.172379 3.344190 19 H 4.093385 2.722915 2.198804 3.423532 4.598425 6 7 8 9 10 6 C 0.000000 7 H 2.161459 0.000000 8 H 3.410796 2.487920 0.000000 9 H 2.156614 4.308145 4.983767 0.000000 10 H 1.089546 2.485137 4.307978 2.481627 0.000000 11 C 3.786951 5.353494 4.621843 2.771212 4.667879 12 C 4.269491 4.688832 2.794180 4.615520 5.354043 13 H 4.905485 5.504433 3.626190 4.932168 5.985134 14 H 4.082596 5.928416 5.550509 2.490163 4.777827 15 S 4.710726 5.908702 4.886857 4.081260 5.588997 16 O 4.699313 5.318100 3.713631 4.760398 5.712955 17 O 6.010354 7.335808 6.244517 5.018069 6.843678 18 H 4.554754 5.974118 4.926819 3.603846 5.478386 19 H 4.856178 4.791761 2.514754 5.544039 5.923206 11 12 13 14 15 11 C 0.000000 12 C 2.726714 0.000000 13 H 2.715867 1.103459 0.000000 14 H 1.097729 3.823245 3.765083 0.000000 15 S 1.926999 2.743222 3.062560 2.505652 0.000000 16 O 2.661279 1.452512 2.096186 3.632936 1.667114 17 O 2.676918 3.812599 3.790818 2.897100 1.453377 18 H 1.101734 2.710462 2.253872 1.752947 2.500508 19 H 3.825604 1.106052 1.803396 4.919656 3.589146 16 17 18 19 16 O 0.000000 17 O 2.753420 0.000000 18 H 2.918602 2.887063 0.000000 19 H 2.005367 4.629168 3.784480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810508 0.7263788 0.6064494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6586941336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000043 -0.000033 -0.000058 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662787343952E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019815 -0.000092998 0.002885263 2 6 0.001446258 0.000016988 0.001120846 3 6 0.003402952 -0.000780967 -0.006150719 4 6 0.003410670 -0.000961143 -0.007643857 5 6 0.000944373 -0.000577464 0.000362637 6 6 -0.000665336 0.000301038 0.002707488 7 1 -0.000052352 0.000068675 0.000389836 8 1 0.000036023 0.000003197 0.000314777 9 1 -0.000085648 -0.000055151 0.000210237 10 1 -0.000140370 0.000021091 0.000405430 11 6 0.005351491 0.000173890 -0.009270708 12 6 0.002198717 0.001308184 -0.003284843 13 1 -0.000327900 0.000250967 -0.000039845 14 1 0.000367506 -0.000122138 -0.000885450 15 16 -0.016450830 -0.013351486 0.011752243 16 8 0.003393859 0.006704256 0.003570195 17 8 -0.002637931 0.007572874 0.004033849 18 1 -0.000112255 -0.000597525 -0.000285167 19 1 -0.000059413 0.000117711 -0.000192213 ------------------------------------------------------------------- Cartesian Forces: Max 0.016450830 RMS 0.004215193 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 = 0.000001737 at pt 33 Maximum DWI gradient std dev = 0.003465148 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.30465 # 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 -3.059537 0.251691 -0.548046 2 6 0 -2.136771 1.196670 -0.092959 3 6 0 -0.914901 0.772885 0.445171 4 6 0 -0.630255 -0.603445 0.571898 5 6 0 -1.591866 -1.544793 0.169918 6 6 0 -2.784629 -1.115777 -0.415553 7 1 0 -3.986822 0.576807 -1.016102 8 1 0 -2.347655 2.259956 -0.197916 9 1 0 -1.389258 -2.608562 0.276097 10 1 0 -3.502492 -1.849615 -0.780620 11 6 0 0.764890 -0.976374 0.900769 12 6 0 0.256806 1.693433 0.635148 13 1 0 0.703592 1.645845 1.643392 14 1 0 0.943804 -2.059927 0.952785 15 16 0 1.833672 -0.243447 -0.488595 16 8 0 1.245300 1.320360 -0.353436 17 8 0 3.194617 -0.597969 -0.116972 18 1 0 1.110432 -0.577157 1.869408 19 1 0 0.047071 2.749020 0.377881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396992 0.000000 3 C 2.420246 1.400766 0.000000 4 C 2.808371 2.439680 1.411158 0.000000 5 C 2.428351 2.807427 2.430160 1.404429 0.000000 6 C 1.401105 2.423055 2.793523 2.424639 1.396250 7 H 1.088409 2.158497 3.407413 3.896317 3.412279 8 H 2.159282 1.089066 2.162805 3.426535 3.896490 9 H 3.413223 3.895480 3.418740 2.164274 1.088085 10 H 2.160043 3.408507 3.882743 3.410571 2.155674 11 C 4.270065 3.758890 2.467625 1.481101 2.532103 12 C 3.804826 2.550710 1.502131 2.463032 3.757677 13 H 4.572440 3.359217 2.194838 2.826048 4.197669 14 H 4.860331 4.603145 3.425971 2.178090 2.703307 15 S 4.918556 4.242038 3.075631 2.706507 3.723097 16 O 4.439769 3.394341 2.367271 2.841649 4.066019 17 O 6.326309 5.625389 4.368453 3.886414 4.887658 18 H 4.890779 4.188279 2.820113 2.171224 3.335716 19 H 4.092067 2.720413 2.198870 3.425702 4.600673 6 7 8 9 10 6 C 0.000000 7 H 2.161196 0.000000 8 H 3.410848 2.487828 0.000000 9 H 2.157278 4.308561 4.984544 0.000000 10 H 1.089550 2.485468 4.308337 2.481614 0.000000 11 C 3.788301 5.354021 4.622648 2.773916 4.669065 12 C 4.271529 4.688481 2.792518 4.620131 5.356296 13 H 4.902397 5.496884 3.616304 4.934521 5.982075 14 H 4.082277 5.927897 5.551505 2.490399 4.776869 15 S 4.700532 5.901630 4.882112 4.070111 5.580296 16 O 4.709453 5.326078 3.717036 4.772173 5.724749 17 O 6.009048 7.332230 6.236270 5.020846 6.845313 18 H 4.547819 5.969908 4.927617 3.593563 5.469997 19 H 4.856410 4.788945 2.511063 5.547710 5.923594 11 12 13 14 15 11 C 0.000000 12 C 2.730673 0.000000 13 H 2.726037 1.103829 0.000000 14 H 1.099456 3.828913 3.777219 0.000000 15 S 1.899950 2.738761 3.064616 2.483755 0.000000 16 O 2.660603 1.446929 2.094447 3.636406 1.676288 17 O 2.661308 3.800913 3.786658 2.889266 1.454634 18 H 1.103193 2.721701 2.271198 1.751162 2.488899 19 H 3.829783 1.106543 1.802646 4.925507 3.591320 16 17 18 19 16 O 0.000000 17 O 2.745129 0.000000 18 H 2.925713 2.879230 0.000000 19 H 2.002910 4.621067 3.797216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872435 0.7290478 0.6071009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8356169682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000126 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680057695393E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194802 -0.000045221 0.002799430 2 6 0.001156455 -0.000016027 0.000600888 3 6 0.002947703 -0.000532552 -0.005231395 4 6 0.002637499 -0.000758411 -0.006451433 5 6 0.000791596 -0.000597386 -0.000243115 6 6 -0.000702497 0.000107666 0.002693525 7 1 -0.000099355 0.000036724 0.000429613 8 1 0.000018013 -0.000002578 0.000259302 9 1 -0.000051661 -0.000047808 0.000147201 10 1 -0.000181317 0.000023244 0.000454277 11 6 0.002642069 -0.001488451 -0.005682739 12 6 0.001183498 0.001511842 -0.002293206 13 1 -0.000258011 0.000214165 -0.000038501 14 1 0.000137674 -0.000218707 -0.000597464 15 16 -0.012323921 -0.010187024 0.006802157 16 8 0.004902946 0.004975290 0.002728328 17 8 -0.002424269 0.007465141 0.003982032 18 1 -0.000123680 -0.000548573 -0.000180688 19 1 -0.000057939 0.000108665 -0.000178213 ------------------------------------------------------------------- Cartesian Forces: Max 0.012323921 RMS 0.003221068 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 = 0.000001001 at pt 33 Maximum DWI gradient std dev = 0.003492623 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57291 # 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 -3.060273 0.251553 -0.541604 2 6 0 -2.134318 1.196620 -0.092081 3 6 0 -0.908565 0.771805 0.433931 4 6 0 -0.625113 -0.605038 0.558497 5 6 0 -1.590326 -1.546192 0.168792 6 6 0 -2.786529 -1.115651 -0.409446 7 1 0 -3.990230 0.577618 -1.003843 8 1 0 -2.347252 2.259996 -0.191921 9 1 0 -1.390329 -2.610013 0.278963 10 1 0 -3.508137 -1.849095 -0.767918 11 6 0 0.768797 -0.981042 0.890506 12 6 0 0.259248 1.696625 0.630202 13 1 0 0.697304 1.651358 1.642691 14 1 0 0.945099 -2.066462 0.939341 15 16 0 1.824428 -0.251112 -0.484325 16 8 0 1.254407 1.327832 -0.348893 17 8 0 3.190804 -0.585127 -0.110110 18 1 0 1.106988 -0.591191 1.866624 19 1 0 0.046031 2.751722 0.372532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397361 0.000000 3 C 2.419128 1.399867 0.000000 4 C 2.806061 2.438632 1.411227 0.000000 5 C 2.428435 2.808381 2.430681 1.403309 0.000000 6 C 1.400589 2.423366 2.792942 2.422676 1.396648 7 H 1.088486 2.158445 3.406107 3.894047 3.412504 8 H 2.159750 1.089072 2.162458 3.425977 3.897450 9 H 3.413298 3.896364 3.419474 2.164167 1.088049 10 H 2.159751 3.408888 3.882182 3.408648 2.155731 11 C 4.269895 3.759756 2.468699 1.481415 2.530953 12 C 3.805336 2.549677 1.502531 2.466756 3.761606 13 H 4.566178 3.351761 2.193975 2.831181 4.198804 14 H 4.858951 4.603732 3.427429 2.178615 2.700519 15 S 4.910831 4.233374 3.059216 2.685701 3.710032 16 O 4.451065 3.400975 2.366522 2.844633 4.076827 17 O 6.321565 5.615324 4.352248 3.874100 4.884734 18 H 4.886292 4.187942 2.823619 2.170613 3.327185 19 H 4.090918 2.718110 2.198884 3.428243 4.603393 6 7 8 9 10 6 C 0.000000 7 H 2.160872 0.000000 8 H 3.411052 2.487768 0.000000 9 H 2.157868 4.308836 4.985421 0.000000 10 H 1.089569 2.485360 4.308603 2.481948 0.000000 11 C 3.787919 5.354093 4.624472 2.772968 4.668623 12 C 4.273935 4.688320 2.790541 4.625105 5.359109 13 H 4.899458 5.489083 3.606323 4.937332 5.979125 14 H 4.080234 5.926601 5.553159 2.487121 4.774232 15 S 4.691903 5.896350 4.877918 4.059764 5.574067 16 O 4.722652 5.338352 3.723644 4.784919 5.740233 17 O 6.008291 7.329255 6.226675 5.023775 6.848805 18 H 4.540377 5.965512 4.929366 3.582304 5.460999 19 H 4.857103 4.786704 2.507629 5.551583 5.924546 11 12 13 14 15 11 C 0.000000 12 C 2.738119 0.000000 13 H 2.738690 1.104118 0.000000 14 H 1.100729 3.837549 3.791871 0.000000 15 S 1.880775 2.735989 3.068224 2.468915 0.000000 16 O 2.665113 1.443945 2.093189 3.643686 1.684140 17 O 2.650302 3.787938 3.780439 2.887714 1.455536 18 H 1.104158 2.735234 2.290636 1.749996 2.481398 19 H 3.837214 1.106835 1.802293 4.934013 3.593593 16 17 18 19 16 O 0.000000 17 O 2.732409 0.000000 18 H 2.934774 2.872247 0.000000 19 H 2.002022 4.610542 3.812218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918885 0.7313925 0.6075471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9607695032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693696826769E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.28D-02 Max=8.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419339 -0.000039231 0.002698739 2 6 0.000962334 -0.000049901 0.000185182 3 6 0.002452116 -0.000381537 -0.004409979 4 6 0.001750065 -0.000648040 -0.005049421 5 6 0.000512957 -0.000561050 -0.000665677 6 6 -0.000897702 -0.000013958 0.002516876 7 1 -0.000129061 0.000022837 0.000449084 8 1 0.000021539 -0.000007968 0.000174117 9 1 -0.000026787 -0.000042077 0.000059900 10 1 -0.000203994 0.000025148 0.000454578 11 6 0.000867678 -0.002328749 -0.003235350 12 6 0.000967342 0.001189365 -0.001981811 13 1 -0.000211995 0.000177425 -0.000048336 14 1 -0.000013793 -0.000250150 -0.000388824 15 16 -0.008739008 -0.007404291 0.003281376 16 8 0.005300778 0.003583691 0.002499238 17 8 -0.002035156 0.007134803 0.003758078 18 1 -0.000140322 -0.000481128 -0.000098218 19 1 -0.000017653 0.000074811 -0.000199551 ------------------------------------------------------------------- Cartesian Forces: Max 0.008739008 RMS 0.002490385 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003271433 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 = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84119 # 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 -3.061839 0.251433 -0.534018 2 6 0 -2.131789 1.196462 -0.092050 3 6 0 -0.902194 0.770746 0.422362 4 6 0 -0.621167 -0.606803 0.545943 5 6 0 -1.589341 -1.547766 0.166537 6 6 0 -2.789509 -1.115730 -0.402591 7 1 0 -3.995324 0.578447 -0.988602 8 1 0 -2.346375 2.259902 -0.187633 9 1 0 -1.391097 -2.611596 0.279560 10 1 0 -3.515725 -1.848483 -0.753127 11 6 0 0.769801 -0.988014 0.883201 12 6 0 0.261921 1.699369 0.624748 13 1 0 0.690934 1.656801 1.641531 14 1 0 0.943130 -2.074870 0.928382 15 16 0 1.816518 -0.257879 -0.481989 16 8 0 1.265784 1.334285 -0.343719 17 8 0 3.187114 -0.570309 -0.102323 18 1 0 1.102440 -0.605985 1.864910 19 1 0 0.046112 2.753768 0.365293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397644 0.000000 3 C 2.418350 1.399199 0.000000 4 C 2.803527 2.437371 1.411343 0.000000 5 C 2.428198 2.809254 2.431690 1.402398 0.000000 6 C 1.400203 2.423894 2.793080 2.420832 1.396770 7 H 1.088568 2.158359 3.405180 3.891604 3.412314 8 H 2.160052 1.089077 2.162253 3.425270 3.898317 9 H 3.413242 3.897181 3.420476 2.164012 1.088029 10 H 2.159552 3.409397 3.882354 3.407024 2.155729 11 C 4.269215 3.760621 2.470055 1.481167 2.528335 12 C 3.806132 2.548836 1.502820 2.470726 3.765769 13 H 4.559756 3.344395 2.193062 2.836516 4.200536 14 H 4.856961 4.604131 3.429111 2.179106 2.696600 15 S 4.905147 4.225670 3.044226 2.668464 3.699225 16 O 4.465099 3.409668 2.367401 2.849545 4.088804 17 O 6.317518 5.604669 4.335454 3.863235 4.882850 18 H 4.881725 4.187928 2.827524 2.170368 3.319202 19 H 4.090208 2.716177 2.198845 3.430938 4.606236 6 7 8 9 10 6 C 0.000000 7 H 2.160471 0.000000 8 H 3.411373 2.487544 0.000000 9 H 2.158356 4.308899 4.986213 0.000000 10 H 1.089583 2.485047 4.308828 2.482503 0.000000 11 C 3.786589 5.353864 4.626683 2.769455 4.667301 12 C 4.276849 4.688657 2.788793 4.629908 5.362500 13 H 4.896819 5.481009 3.596500 4.940549 5.976401 14 H 4.077258 5.924800 5.554870 2.481463 4.770755 15 S 4.685904 5.893523 4.873966 4.050770 5.571027 16 O 4.738296 5.354104 3.732134 4.797653 5.758512 17 O 6.008966 7.327520 6.215856 5.027196 6.854584 18 H 4.533064 5.960924 4.931589 3.571209 5.452097 19 H 4.858334 4.785213 2.504720 5.555182 5.926066 11 12 13 14 15 11 C 0.000000 12 C 2.747138 0.000000 13 H 2.752513 1.104405 0.000000 14 H 1.101518 3.847223 3.807565 0.000000 15 S 1.868812 2.733579 3.072828 2.460368 0.000000 16 O 2.672902 1.441858 2.091814 3.653038 1.690388 17 O 2.643698 3.773172 3.772527 2.891630 1.456122 18 H 1.104693 2.749388 2.310722 1.749310 2.477704 19 H 3.846152 1.107089 1.802197 4.943426 3.594751 16 17 18 19 16 O 0.000000 17 O 2.716111 0.000000 18 H 2.944379 2.866556 0.000000 19 H 2.001307 4.597178 3.827874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959186 0.7332123 0.6077223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0418065730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704803568221E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647945 -0.000007880 0.002574619 2 6 0.000808931 -0.000091598 -0.000133343 3 6 0.001967216 -0.000342128 -0.003680000 4 6 0.001013569 -0.000612112 -0.003781642 5 6 0.000160205 -0.000500770 -0.000870456 6 6 -0.001134298 -0.000058353 0.002265603 7 1 -0.000142591 0.000023342 0.000448041 8 1 0.000037312 -0.000009668 0.000083981 9 1 -0.000020216 -0.000039991 -0.000018763 10 1 -0.000210996 0.000029462 0.000418190 11 6 -0.000026897 -0.002431341 -0.001968641 12 6 0.000907408 0.000746828 -0.001822180 13 1 -0.000178021 0.000137595 -0.000059186 14 1 -0.000081485 -0.000233081 -0.000268494 15 16 -0.005934436 -0.005300625 0.001355673 16 8 0.005153945 0.002444736 0.002321960 17 8 -0.001552262 0.006608635 0.003406568 18 1 -0.000137595 -0.000399708 -0.000059348 19 1 0.000018157 0.000036655 -0.000212583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608635 RMS 0.001984803 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 = 0.000000157 at pt 33 Maximum DWI gradient std dev = 0.003179832 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 = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10978 # 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 -3.064445 0.251455 -0.525421 2 6 0 -2.129254 1.196154 -0.092918 3 6 0 -0.896154 0.769490 0.410835 4 6 0 -0.618583 -0.608873 0.534682 5 6 0 -1.589335 -1.549428 0.163481 6 6 0 -2.793827 -1.115855 -0.395241 7 1 0 -4.001987 0.579669 -0.970895 8 1 0 -2.344597 2.259691 -0.185860 9 1 0 -1.392079 -2.613318 0.277644 10 1 0 -3.525047 -1.847641 -0.737295 11 6 0 0.768973 -0.995951 0.877414 12 6 0 0.264859 1.701213 0.618751 13 1 0 0.684524 1.661714 1.639878 14 1 0 0.939319 -2.083884 0.918796 15 16 0 1.810211 -0.263695 -0.480906 16 8 0 1.278581 1.339440 -0.338069 17 8 0 3.184008 -0.554116 -0.093964 18 1 0 1.097323 -0.620520 1.863431 19 1 0 0.047283 2.754804 0.356444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417938 1.398694 0.000000 4 C 2.801111 2.436007 1.411477 0.000000 5 C 2.427697 2.809888 2.432912 1.401711 0.000000 6 C 1.399899 2.424549 2.793823 2.419395 1.396767 7 H 1.088649 2.158246 3.404615 3.889320 3.411854 8 H 2.160207 1.089092 2.162113 3.424465 3.898954 9 H 3.413011 3.897797 3.421560 2.163831 1.088029 10 H 2.159456 3.410007 3.883125 3.405878 2.155762 11 C 4.268379 3.761195 2.471260 1.480746 2.525402 12 C 3.807255 2.548202 1.503092 2.474679 3.769877 13 H 4.553254 3.337166 2.192066 2.841674 4.202572 14 H 4.854863 4.604167 3.430558 2.179509 2.692626 15 S 4.902003 4.219133 3.031020 2.655110 3.691241 16 O 4.481148 3.419645 2.369635 2.856020 4.101470 17 O 6.314924 5.594122 4.319082 3.854594 4.882799 18 H 4.877219 4.187887 2.831274 2.170263 3.312224 19 H 4.089902 2.714523 2.198751 3.433580 4.608923 6 7 8 9 10 6 C 0.000000 7 H 2.160053 0.000000 8 H 3.411738 2.487105 0.000000 9 H 2.158719 4.308786 4.986817 0.000000 10 H 1.089585 2.484729 4.309028 2.483126 0.000000 11 C 3.785179 5.353586 4.628614 2.765095 4.665970 12 C 4.280141 4.689435 2.787213 4.634326 5.366248 13 H 4.894438 5.472690 3.586986 4.944074 5.973861 14 H 4.074329 5.923002 5.556169 2.475236 4.767496 15 S 4.683021 5.893471 4.870006 4.043612 5.571320 16 O 4.755655 5.372347 3.741316 4.809972 5.778556 17 O 6.011724 7.327550 6.204146 5.031797 6.862835 18 H 4.526368 5.956241 4.933763 3.561332 5.443887 19 H 4.859932 4.784311 2.502064 5.558302 5.927927 11 12 13 14 15 11 C 0.000000 12 C 2.756035 0.000000 13 H 2.766164 1.104708 0.000000 14 H 1.101966 3.856408 3.822876 0.000000 15 S 1.861560 2.730975 3.077677 2.455750 0.000000 16 O 2.681631 1.440145 2.090224 3.662507 1.695015 17 O 2.640300 3.757114 3.763446 2.899052 1.456497 18 H 1.104985 2.762729 2.330015 1.748924 2.476177 19 H 3.854920 1.107339 1.802256 4.952260 3.594497 16 17 18 19 16 O 0.000000 17 O 2.697368 0.000000 18 H 2.953117 2.861828 0.000000 19 H 2.000424 4.581578 3.842709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003716 0.7344008 0.6075846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0901664195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714070999056E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000834767 0.000056057 0.002409131 2 6 0.000660285 -0.000127388 -0.000348031 3 6 0.001524231 -0.000365273 -0.003050689 4 6 0.000505558 -0.000609269 -0.002844410 5 6 -0.000174736 -0.000430774 -0.000896080 6 6 -0.001321735 -0.000035962 0.002020980 7 1 -0.000143681 0.000030336 0.000429082 8 1 0.000052544 -0.000008868 0.000010961 9 1 -0.000029394 -0.000037929 -0.000067818 10 1 -0.000208378 0.000034968 0.000369662 11 6 -0.000369181 -0.002157565 -0.001440612 12 6 0.000813545 0.000363478 -0.001663375 13 1 -0.000152032 0.000099741 -0.000066754 14 1 -0.000095721 -0.000196664 -0.000207816 15 16 -0.003767542 -0.003811158 0.000509782 16 8 0.004674487 0.001579105 0.002081224 17 8 -0.001046776 0.005932998 0.003012171 18 1 -0.000122925 -0.000321018 -0.000050048 19 1 0.000036218 0.000005184 -0.000207362 ------------------------------------------------------------------- Cartesian Forces: Max 0.005932998 RMS 0.001614366 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003650667 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37863 # 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 -3.068178 0.251769 -0.515982 2 6 0 -2.126839 1.195707 -0.094596 3 6 0 -0.890670 0.767876 0.399480 4 6 0 -0.617172 -0.611331 0.524425 5 6 0 -1.590540 -1.551109 0.160007 6 6 0 -2.799563 -1.115833 -0.387424 7 1 0 -4.010029 0.581534 -0.951281 8 1 0 -2.341859 2.259421 -0.186619 9 1 0 -1.393877 -2.615164 0.273781 10 1 0 -3.535967 -1.846412 -0.720806 11 6 0 0.767210 -1.004012 0.871922 12 6 0 0.267828 1.702053 0.612329 13 1 0 0.678004 1.665837 1.637765 14 1 0 0.934800 -2.092772 0.909494 15 16 0 1.805675 -0.268665 -0.480439 16 8 0 1.291975 1.343304 -0.332197 17 8 0 3.181854 -0.537117 -0.085217 18 1 0 1.091940 -0.634368 1.861540 19 1 0 0.049120 2.754788 0.346527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398107 0.000000 3 C 2.417846 1.398308 0.000000 4 C 2.799075 2.434680 1.411603 0.000000 5 C 2.427085 2.810237 2.434102 1.401224 0.000000 6 C 1.399649 2.425185 2.794897 2.418433 1.396739 7 H 1.088721 2.158129 3.404362 3.887430 3.411312 8 H 2.160251 1.089123 2.161983 3.423645 3.899328 9 H 3.412669 3.898162 3.422568 2.163664 1.088042 10 H 2.159432 3.410611 3.884217 3.405201 2.155857 11 C 4.267724 3.761442 2.472115 1.480360 2.522920 12 C 3.808588 2.547658 1.503366 2.478446 3.773750 13 H 4.546658 3.330052 2.190987 2.846489 4.204617 14 H 4.853111 4.603903 3.431583 2.179808 2.689326 15 S 4.901689 4.214015 3.019760 2.645252 3.686341 16 O 4.498462 3.430238 2.372848 2.863432 4.114461 17 O 6.314332 5.584352 4.303880 3.848346 4.885085 18 H 4.872826 4.187623 2.834546 2.170132 3.306256 19 H 4.089813 2.712954 2.198597 3.436037 4.611293 6 7 8 9 10 6 C 0.000000 7 H 2.159680 0.000000 8 H 3.412060 2.486524 0.000000 9 H 2.158966 4.308585 4.987205 0.000000 10 H 1.089579 2.484507 4.309189 2.483693 0.000000 11 C 3.784220 5.353507 4.629991 2.761138 4.665164 12 C 4.283558 4.690469 2.785578 4.638345 5.370076 13 H 4.892091 5.464112 3.577750 4.947739 5.971290 14 H 4.072084 5.921632 5.556936 2.469769 4.765116 15 S 4.683434 5.896350 4.866167 4.038816 5.574962 16 O 4.774001 5.392106 3.750362 4.821875 5.799512 17 O 6.016941 7.329708 6.192117 5.038300 6.873671 18 H 4.520336 5.951510 4.935580 3.553001 5.436459 19 H 4.861624 4.783725 2.499282 5.560928 5.929848 11 12 13 14 15 11 C 0.000000 12 C 2.763975 0.000000 13 H 2.778951 1.105023 0.000000 14 H 1.102223 3.864435 3.837117 0.000000 15 S 1.856886 2.728157 3.082325 2.453101 0.000000 16 O 2.689828 1.438648 2.088478 3.670966 1.698325 17 O 2.639054 3.740588 3.753790 2.908395 1.456755 18 H 1.105183 2.774627 2.347843 1.748721 2.475484 19 H 3.862677 1.107581 1.802389 4.959859 3.593136 16 17 18 19 16 O 0.000000 17 O 2.677429 0.000000 18 H 2.960352 2.857806 0.000000 19 H 1.999411 4.564764 3.856050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058878 0.7349217 0.6071020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134605966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721875076657E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952159 0.000133489 0.002200519 2 6 0.000502983 -0.000143612 -0.000460682 3 6 0.001139084 -0.000399256 -0.002533471 4 6 0.000192916 -0.000606339 -0.002231830 5 6 -0.000439070 -0.000356602 -0.000812713 6 6 -0.001428725 0.000023090 0.001819819 7 1 -0.000135618 0.000037828 0.000396446 8 1 0.000059503 -0.000007877 -0.000035081 9 1 -0.000045981 -0.000033703 -0.000086275 10 1 -0.000200377 0.000040646 0.000326355 11 6 -0.000447217 -0.001795729 -0.001249621 12 6 0.000666826 0.000086823 -0.001483343 13 1 -0.000132364 0.000067525 -0.000070011 14 1 -0.000087213 -0.000159452 -0.000178183 15 16 -0.002045381 -0.002735603 0.000211868 16 8 0.003992198 0.000961726 0.001787977 17 8 -0.000571069 0.005160083 0.002639673 18 1 -0.000107619 -0.000256679 -0.000052579 19 1 0.000039284 -0.000016359 -0.000188869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160083 RMS 0.001322735 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004430742 at pt 72 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64757 # 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 -3.073016 0.252489 -0.505890 2 6 0 -2.124718 1.195182 -0.096895 3 6 0 -0.885880 0.765841 0.388266 4 6 0 -0.616649 -0.614186 0.514618 5 6 0 -1.593031 -1.552747 0.156439 6 6 0 -2.806695 -1.115505 -0.379018 7 1 0 -4.019221 0.584144 -0.930318 8 1 0 -2.338426 2.259164 -0.189373 9 1 0 -1.396952 -2.617076 0.268829 10 1 0 -3.548446 -1.844678 -0.703485 11 6 0 0.765040 -1.011889 0.865977 12 6 0 0.270539 1.701963 0.605626 13 1 0 0.671247 1.669051 1.635248 14 1 0 0.930164 -2.101311 0.899657 15 16 0 1.803103 -0.272849 -0.480179 16 8 0 1.305195 1.346003 -0.326379 17 8 0 3.180929 -0.519876 -0.076095 18 1 0 1.086316 -0.647625 1.858908 19 1 0 0.051151 2.753840 0.336064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.417976 1.398011 0.000000 4 C 2.797553 2.433523 1.411710 0.000000 5 C 2.426502 2.810335 2.435088 1.400897 0.000000 6 C 1.399439 2.425687 2.796018 2.417893 1.396737 7 H 1.088779 2.158031 3.404336 3.886044 3.410828 8 H 2.160220 1.089165 2.161844 3.422902 3.899470 9 H 3.412298 3.898295 3.423388 2.163528 1.088060 10 H 2.159441 3.411114 3.885355 3.404896 2.156001 11 C 4.267475 3.761514 2.472665 1.480096 2.521204 12 C 3.809961 2.547081 1.503621 2.481921 3.777274 13 H 4.539893 3.322995 2.189840 2.850905 4.206402 14 H 4.851946 4.603508 3.432215 2.180006 2.686970 15 S 4.904404 4.210677 3.010599 2.638434 3.684718 16 O 4.516273 3.440889 2.376577 2.871080 4.127418 17 O 6.316098 5.575997 4.290412 3.844402 4.889947 18 H 4.868523 4.187105 2.837293 2.169867 3.300992 19 H 4.089750 2.711323 2.198384 3.438231 4.613273 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.412276 2.485912 0.000000 9 H 2.159119 4.308371 4.987388 0.000000 10 H 1.089572 2.484404 4.309289 2.484133 0.000000 11 C 3.783918 5.353798 4.630881 2.758155 4.665073 12 C 4.286842 4.691554 2.783737 4.641989 5.373740 13 H 4.889489 5.455240 3.568698 4.951306 5.968398 14 H 4.070741 5.920886 5.557284 2.465649 4.763808 15 S 4.687274 5.902247 4.862913 4.036925 5.582077 16 O 4.792643 5.412446 3.758804 4.833411 5.820694 17 O 6.024796 7.334215 6.180548 5.047198 6.887176 18 H 4.514727 5.946726 4.936976 3.545943 5.429532 19 H 4.863173 4.783223 2.496170 5.563116 5.931620 11 12 13 14 15 11 C 0.000000 12 C 2.770796 0.000000 13 H 2.790702 1.105338 0.000000 14 H 1.102379 3.871234 3.850164 0.000000 15 S 1.853616 2.725364 3.086601 2.451376 0.000000 16 O 2.696875 1.437308 2.086679 3.678015 1.700662 17 O 2.639336 3.724471 3.744142 2.918728 1.456952 18 H 1.105359 2.785098 2.364169 1.748642 2.474988 19 H 3.869259 1.107808 1.802545 4.966165 3.591161 16 17 18 19 16 O 0.000000 17 O 2.657541 0.000000 18 H 2.966132 2.854463 0.000000 19 H 1.998365 4.547813 3.867892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126964 0.7347661 0.6062467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142264668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728458276354E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998892 0.000203635 0.001964400 2 6 0.000340983 -0.000139811 -0.000487638 3 6 0.000815836 -0.000416228 -0.002118611 4 6 0.000016408 -0.000586978 -0.001850325 5 6 -0.000619505 -0.000281979 -0.000680664 6 6 -0.001458628 0.000088610 0.001663144 7 1 -0.000121785 0.000042983 0.000355178 8 1 0.000057081 -0.000007435 -0.000055784 9 1 -0.000062357 -0.000027900 -0.000083757 10 1 -0.000188403 0.000045859 0.000293405 11 6 -0.000420276 -0.001470858 -0.001191033 12 6 0.000493150 -0.000090397 -0.001293034 13 1 -0.000116875 0.000041656 -0.000069609 14 1 -0.000072848 -0.000128191 -0.000164769 15 16 -0.000667724 -0.001915206 0.000150171 16 8 0.003226703 0.000538685 0.001463954 17 8 -0.000161353 0.004342105 0.002327043 18 1 -0.000095395 -0.000209919 -0.000058153 19 1 0.000033880 -0.000028629 -0.000163918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342105 RMS 0.001088965 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373017 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 = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.91651 # 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 -3.078860 0.253664 -0.495346 2 6 0 -2.123089 1.194653 -0.099560 3 6 0 -0.881886 0.763415 0.377151 4 6 0 -0.616761 -0.617375 0.504778 5 6 0 -1.596765 -1.554281 0.153022 6 6 0 -2.815120 -1.114780 -0.369889 7 1 0 -4.029297 0.587478 -0.908584 8 1 0 -2.334733 2.258981 -0.193345 9 1 0 -1.401523 -2.618974 0.263574 10 1 0 -3.562409 -1.842392 -0.685002 11 6 0 0.762746 -1.019537 0.859119 12 6 0 0.272737 1.701082 0.598783 13 1 0 0.664196 1.671288 1.632374 14 1 0 0.925650 -2.109520 0.888593 15 16 0 1.802690 -0.276219 -0.479897 16 8 0 1.317547 1.347690 -0.320933 17 8 0 3.181400 -0.503012 -0.066487 18 1 0 1.080404 -0.660662 1.855374 19 1 0 0.053005 2.752147 0.325505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418221 1.397786 0.000000 4 C 2.796585 2.432631 1.411793 0.000000 5 C 2.426036 2.810241 2.435775 1.400691 0.000000 6 C 1.399263 2.425998 2.796977 2.417692 1.396777 7 H 1.088819 2.157964 3.404448 3.885185 3.410476 8 H 2.160146 1.089212 2.161701 3.422313 3.899428 9 H 3.411959 3.898240 3.423956 2.163431 1.088077 10 H 2.159454 3.411456 3.886336 3.404863 2.156166 11 C 4.267734 3.761615 2.473060 1.479977 2.520281 12 C 3.811213 2.546397 1.503826 2.485012 3.780361 13 H 4.532915 3.315981 2.188649 2.854873 4.207698 14 H 4.851394 4.603131 3.432566 2.180101 2.685504 15 S 4.910249 4.209497 3.003717 2.634334 3.686505 16 O 4.533840 3.451145 2.380379 2.878337 4.139962 17 O 6.320391 5.569629 4.279129 3.842584 4.897368 18 H 4.864294 4.186446 2.839669 2.169413 3.296027 19 H 4.089596 2.709585 2.198123 3.440116 4.614847 6 7 8 9 10 6 C 0.000000 7 H 2.159189 0.000000 8 H 3.412361 2.485365 0.000000 9 H 2.159197 4.308188 4.987395 0.000000 10 H 1.089568 2.484399 4.309313 2.484413 0.000000 11 C 3.784264 5.354525 4.631494 2.756253 4.665658 12 C 4.289786 4.692522 2.781657 4.645255 5.377049 13 H 4.886396 5.446098 3.559804 4.954509 5.964929 14 H 4.070214 5.920738 5.557381 2.462910 4.763427 15 S 4.694619 5.911160 4.860825 4.038345 5.592786 16 O 4.810934 5.432495 3.766415 4.844524 5.841502 17 O 6.035277 7.341148 6.170286 5.058599 6.903294 18 H 4.509227 5.941916 4.938090 3.539601 5.422704 19 H 4.864446 4.782673 2.492731 5.564928 5.933139 11 12 13 14 15 11 C 0.000000 12 C 2.776626 0.000000 13 H 2.801460 1.105639 0.000000 14 H 1.102483 3.876980 3.862134 0.000000 15 S 1.851208 2.722871 3.090412 2.450094 0.000000 16 O 2.702609 1.436103 2.084944 3.683590 1.702267 17 O 2.640726 3.709574 3.734974 2.929412 1.457115 18 H 1.105541 2.794491 2.379275 1.748658 2.474466 19 H 3.874800 1.108017 1.802697 4.971356 3.589021 16 17 18 19 16 O 0.000000 17 O 2.638899 0.000000 18 H 2.970863 2.851769 0.000000 19 H 1.997360 4.531730 3.878571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207669 0.7339473 0.6050035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926417376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734025651155E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990538 0.000252771 0.001725185 2 6 0.000186884 -0.000124020 -0.000453229 3 6 0.000553168 -0.000408408 -0.001782023 4 6 -0.000076708 -0.000548027 -0.001605086 5 6 -0.000722028 -0.000211142 -0.000540140 6 6 -0.001425532 0.000140663 0.001535753 7 1 -0.000105838 0.000045052 0.000310723 8 1 0.000048037 -0.000007196 -0.000058599 9 1 -0.000073934 -0.000021707 -0.000071086 10 1 -0.000172684 0.000049920 0.000268480 11 6 -0.000359884 -0.001210949 -0.001183563 12 6 0.000324401 -0.000191752 -0.001109607 13 1 -0.000103045 0.000021659 -0.000066606 14 1 -0.000059201 -0.000103346 -0.000161084 15 16 0.000397241 -0.001265135 0.000170483 16 8 0.002481024 0.000261447 0.001127954 17 8 0.000158814 0.003532770 0.002094553 18 1 -0.000085550 -0.000178879 -0.000064391 19 1 0.000025371 -0.000033722 -0.000137717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003532770 RMS 0.000907795 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006385328 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18540 # 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 -3.085545 0.255267 -0.484556 2 6 0 -2.122123 1.194184 -0.102301 3 6 0 -0.878755 0.760703 0.366195 4 6 0 -0.617317 -0.620769 0.494636 5 6 0 -1.601587 -1.555652 0.149923 6 6 0 -2.824615 -1.113651 -0.360007 7 1 0 -4.039962 0.591399 -0.886648 8 1 0 -2.331240 2.258908 -0.197753 9 1 0 -1.407527 -2.620772 0.258576 10 1 0 -3.577602 -1.839602 -0.665232 11 6 0 0.760481 -1.026967 0.851064 12 6 0 0.274270 1.699574 0.591929 13 1 0 0.656962 1.672518 1.629164 14 1 0 0.921339 -2.117457 0.875704 15 16 0 1.804522 -0.278698 -0.479497 16 8 0 1.328474 1.348537 -0.316230 17 8 0 3.183273 -0.487192 -0.056192 18 1 0 1.074245 -0.673904 1.850838 19 1 0 0.054451 2.749923 0.315240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418505 1.397626 0.000000 4 C 2.796141 2.432042 1.411847 0.000000 5 C 2.425721 2.810013 2.436137 1.400580 0.000000 6 C 1.399118 2.426109 2.797668 2.417750 1.396850 7 H 1.088841 2.157928 3.404631 3.884816 3.410275 8 H 2.160049 1.089256 2.161566 3.421911 3.899249 9 H 3.411684 3.898047 3.424260 2.163370 1.088092 10 H 2.159453 3.411622 3.887056 3.405017 2.156325 11 C 4.268480 3.761891 2.473451 1.479988 2.520015 12 C 3.812243 2.545599 1.503961 2.487646 3.782950 13 H 4.525789 3.309092 2.187446 2.858339 4.208358 14 H 4.851313 4.602838 3.432746 2.180080 2.684686 15 S 4.919136 4.210725 2.999255 2.632727 3.691661 16 O 4.550509 3.460666 2.383928 2.884748 4.151731 17 O 6.327149 5.565643 4.270331 3.842621 4.907034 18 H 4.860172 4.185842 2.841914 2.168753 3.290999 19 H 4.089322 2.707792 2.197832 3.441659 4.616034 6 7 8 9 10 6 C 0.000000 7 H 2.159077 0.000000 8 H 3.412316 2.484934 0.000000 9 H 2.159213 4.308050 4.987260 0.000000 10 H 1.089567 2.484465 4.309262 2.484527 0.000000 11 C 3.785119 5.355652 4.632033 2.755270 4.666744 12 C 4.292261 4.693276 2.779412 4.648113 5.379883 13 H 4.882716 5.436839 3.551172 4.957112 5.960769 14 H 4.070231 5.921004 5.557351 2.461258 4.763629 15 S 4.705352 5.922908 4.860386 4.043182 5.606976 16 O 4.828295 5.451489 3.773104 4.855050 5.861366 17 O 6.048097 7.350384 6.162058 5.072148 6.921660 18 H 4.503590 5.937166 4.939174 3.533381 5.415638 19 H 4.865407 4.782047 2.489131 5.566413 5.934381 11 12 13 14 15 11 C 0.000000 12 C 2.781650 0.000000 13 H 2.811294 1.105912 0.000000 14 H 1.102565 3.881874 3.873178 0.000000 15 S 1.849410 2.720880 3.093637 2.449002 0.000000 16 O 2.707066 1.435036 2.083375 3.687760 1.703283 17 O 2.642799 3.696526 3.726529 2.939819 1.457262 18 H 1.105735 2.803250 2.393525 1.748745 2.473854 19 H 3.879495 1.108202 1.802836 4.975641 3.587047 16 17 18 19 16 O 0.000000 17 O 2.622556 0.000000 18 H 2.975077 2.849495 0.000000 19 H 1.996440 4.517345 3.888526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298904 0.7325178 0.6033885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0492096963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738776069172E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000946573 0.000276139 0.001506283 2 6 0.000054250 -0.000104439 -0.000381759 3 6 0.000348884 -0.000379590 -0.001502192 4 6 -0.000123206 -0.000494308 -0.001429898 5 6 -0.000759911 -0.000148701 -0.000414958 6 6 -0.001345803 0.000170902 0.001420836 7 1 -0.000090858 0.000044368 0.000268166 8 1 0.000036089 -0.000006738 -0.000051422 9 1 -0.000079118 -0.000015936 -0.000056172 10 1 -0.000154005 0.000052202 0.000247304 11 6 -0.000295698 -0.001009957 -0.001193486 12 6 0.000184413 -0.000240780 -0.000947082 13 1 -0.000089065 0.000006859 -0.000061858 14 1 -0.000048104 -0.000083329 -0.000162864 15 16 0.001162019 -0.000751289 0.000198120 16 8 0.001829195 0.000091723 0.000798582 17 8 0.000377124 0.002786276 0.001946963 18 1 -0.000076640 -0.000159483 -0.000071011 19 1 0.000017006 -0.000033918 -0.000113551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786276 RMS 0.000775762 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007336843 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 = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45425 # 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 -3.092839 0.257199 -0.473695 2 6 0 -2.121913 1.193806 -0.104826 3 6 0 -0.876492 0.757860 0.355565 4 6 0 -0.618178 -0.624206 0.484167 5 6 0 -1.607227 -1.556822 0.147219 6 6 0 -2.834829 -1.112190 -0.349506 7 1 0 -4.050910 0.595694 -0.864987 8 1 0 -2.328319 2.258949 -0.201929 9 1 0 -1.414635 -2.622399 0.254113 10 1 0 -3.593541 -1.836441 -0.644420 11 6 0 0.758335 -1.034166 0.841698 12 6 0 0.275127 1.697617 0.585169 13 1 0 0.649837 1.672769 1.625618 14 1 0 0.917261 -2.125137 0.860625 15 16 0 1.808472 -0.280241 -0.478986 16 8 0 1.337635 1.348740 -0.312637 17 8 0 3.186337 -0.472992 -0.044978 18 1 0 1.068007 -0.687650 1.845257 19 1 0 0.055404 2.747385 0.305573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418786 1.397528 0.000000 4 C 2.796126 2.431728 1.411868 0.000000 5 C 2.425541 2.809694 2.436213 1.400545 0.000000 6 C 1.399006 2.426053 2.798088 2.417992 1.396940 7 H 1.088847 2.157918 3.404846 3.884845 3.410201 8 H 2.159942 1.089294 2.161451 3.421680 3.898972 9 H 3.411474 3.897756 3.424330 2.163341 1.088105 10 H 2.159439 3.411633 3.887508 3.405291 2.156460 11 C 4.269593 3.762392 2.473932 1.480096 2.520190 12 C 3.813029 2.544743 1.504023 2.489791 3.785027 13 H 4.518691 3.302490 2.186269 2.861270 4.208356 14 H 4.851477 4.602614 3.432827 2.179927 2.684207 15 S 4.930692 4.214349 2.997192 2.633364 3.699837 16 O 4.565797 3.469246 2.387047 2.890090 4.162448 17 O 6.336010 5.564110 4.264036 3.844111 4.918321 18 H 4.856225 4.185486 2.844250 2.167905 3.285677 19 H 4.088975 2.706058 2.197531 3.442853 4.616884 6 7 8 9 10 6 C 0.000000 7 H 2.159037 0.000000 8 H 3.412170 2.484629 0.000000 9 H 2.159176 4.307953 4.987018 0.000000 10 H 1.089567 2.484576 4.309153 2.484497 0.000000 11 C 3.786276 5.357057 4.632623 2.754912 4.668085 12 C 4.294235 4.693802 2.777147 4.650530 5.382197 13 H 4.878525 5.427727 3.543014 4.958985 5.955995 14 H 4.070462 5.921434 5.557249 2.460257 4.764015 15 S 4.719020 5.937054 4.861819 4.051118 5.624133 16 O 4.844275 5.468874 3.778883 4.864786 5.879792 17 O 6.062652 7.361538 6.156263 5.087076 6.941546 18 H 4.497705 5.932597 4.940491 3.526826 5.408164 19 H 4.866097 4.781401 2.485612 5.567607 5.935381 11 12 13 14 15 11 C 0.000000 12 C 2.786025 0.000000 13 H 2.820247 1.106146 0.000000 14 H 1.102648 3.886085 3.883402 0.000000 15 S 1.848080 2.719466 3.096133 2.447949 0.000000 16 O 2.710409 1.434118 2.082041 3.690674 1.703801 17 O 2.645052 3.685617 3.718738 2.949306 1.457405 18 H 1.105939 2.811758 2.407215 1.748883 2.473132 19 H 3.883513 1.108361 1.802962 4.979191 3.585429 16 17 18 19 16 O 0.000000 17 O 2.609224 0.000000 18 H 2.979277 2.847172 0.000000 19 H 1.995622 4.505159 3.898136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397290 0.7305860 0.6014627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9865309292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742897529972E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883206 0.000277053 0.001322411 2 6 -0.000047828 -0.000085604 -0.000292746 3 6 0.000199449 -0.000338515 -0.001267003 4 6 -0.000144326 -0.000433961 -0.001288609 5 6 -0.000749081 -0.000098223 -0.000316996 6 6 -0.001236454 0.000180697 0.001307889 7 1 -0.000078414 0.000041747 0.000231160 8 1 0.000024250 -0.000005891 -0.000039948 9 1 -0.000078513 -0.000011077 -0.000043430 10 1 -0.000134211 0.000052315 0.000226775 11 6 -0.000238811 -0.000855823 -0.001202178 12 6 0.000084209 -0.000256349 -0.000813348 13 1 -0.000074465 -0.000003465 -0.000056196 14 1 -0.000039673 -0.000066578 -0.000166272 15 16 0.001652878 -0.000361305 0.000203712 16 8 0.001307634 -0.000004208 0.000493660 17 8 0.000494217 0.002147736 0.001871867 18 1 -0.000067942 -0.000147275 -0.000077643 19 1 0.000010287 -0.000031275 -0.000093104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147736 RMS 0.000684278 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008113149 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 = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72311 # 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 -3.100479 0.259333 -0.462871 2 6 0 -2.122438 1.193529 -0.106883 3 6 0 -0.875006 0.755035 0.345451 4 6 0 -0.619237 -0.627540 0.473500 5 6 0 -1.613346 -1.557782 0.144884 6 6 0 -2.845347 -1.110510 -0.338650 7 1 0 -4.061866 0.600142 -0.843871 8 1 0 -2.326180 2.259088 -0.205376 9 1 0 -1.422374 -2.623818 0.250197 10 1 0 -3.609639 -1.833074 -0.623097 11 6 0 0.756349 -1.041107 0.831094 12 6 0 0.275430 1.695383 0.578556 13 1 0 0.643193 1.672150 1.621725 14 1 0 0.913421 -2.132539 0.843338 15 16 0 1.814187 -0.280891 -0.478437 16 8 0 1.344964 1.348493 -0.310422 17 8 0 3.190202 -0.460709 -0.032654 18 1 0 1.061918 -0.702001 1.838667 19 1 0 0.055913 2.744723 0.296666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398575 0.000000 3 C 2.419056 1.397487 0.000000 4 C 2.796407 2.431614 1.411852 0.000000 5 C 2.425456 2.809319 2.436082 1.400569 0.000000 6 C 1.398925 2.425883 2.798302 2.418349 1.397026 7 H 1.088842 2.157925 3.405078 3.885146 3.410208 8 H 2.159829 1.089324 2.161364 3.421570 3.898629 9 H 3.411314 3.897401 3.424227 2.163336 1.088115 10 H 2.159417 3.411534 3.887751 3.405634 2.156563 11 C 4.270903 3.763086 2.474529 1.480253 2.520574 12 C 3.813604 2.543906 1.504027 2.491473 3.786639 13 H 4.511837 3.296343 2.185155 2.863690 4.207790 14 H 4.851661 4.602400 3.432847 2.179643 2.683791 15 S 4.944292 4.220070 2.997281 2.635888 3.710386 16 O 4.579462 3.476826 2.389692 2.894361 4.171971 17 O 6.346354 5.564725 4.259919 3.846538 4.930433 18 H 4.852503 4.185489 2.846809 2.166912 3.279985 19 H 4.088627 2.704490 2.197237 3.443727 4.617469 6 7 8 9 10 6 C 0.000000 7 H 2.159050 0.000000 8 H 3.411962 2.484428 0.000000 9 H 2.159097 4.307880 4.986701 0.000000 10 H 1.089565 2.484711 4.309007 2.484361 0.000000 11 C 3.787523 5.358582 4.633308 2.754859 4.669447 12 C 4.295760 4.694144 2.775011 4.652511 5.384027 13 H 4.874031 5.419036 3.535530 4.960141 5.950832 14 H 4.070623 5.921798 5.557085 2.459493 4.764261 15 S 4.734877 5.952963 4.865048 4.061470 5.643411 16 O 4.858621 5.484379 3.783850 4.873573 5.896459 17 O 6.078135 7.374006 6.152853 5.102441 6.962029 18 H 4.491582 5.928301 4.942203 3.519705 5.400283 19 H 4.866596 4.780811 2.482389 5.568548 5.936199 11 12 13 14 15 11 C 0.000000 12 C 2.789882 0.000000 13 H 2.828369 1.106341 0.000000 14 H 1.102743 3.889746 3.892887 0.000000 15 S 1.847111 2.718578 3.097786 2.446848 0.000000 16 O 2.712880 1.433359 2.080968 3.692557 1.703905 17 O 2.646991 3.676711 3.711241 2.957382 1.457557 18 H 1.106151 2.820265 2.420535 1.749048 2.472289 19 H 3.886996 1.108496 1.803078 4.982153 3.584223 16 17 18 19 16 O 0.000000 17 O 2.599090 0.000000 18 H 2.983828 2.844233 0.000000 19 H 1.994911 4.495221 3.907649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499051 0.7283054 0.5993245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9096109373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746548041582E-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.83D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811494 0.000263674 0.001176998 2 6 -0.000117444 -0.000068820 -0.000199602 3 6 0.000097658 -0.000293913 -0.001070289 4 6 -0.000150561 -0.000374615 -0.001166003 5 6 -0.000706075 -0.000060760 -0.000249227 6 6 -0.001113323 0.000176791 0.001194031 7 1 -0.000068492 0.000038130 0.000201259 8 1 0.000014247 -0.000004706 -0.000027394 9 1 -0.000073883 -0.000007350 -0.000034528 10 1 -0.000115356 0.000050338 0.000205802 11 6 -0.000192150 -0.000737706 -0.001198775 12 6 0.000022740 -0.000252341 -0.000709710 13 1 -0.000059802 -0.000010121 -0.000050607 14 1 -0.000033481 -0.000052260 -0.000168417 15 16 0.001920247 -0.000084903 0.000186953 16 8 0.000916326 -0.000055985 0.000225990 17 8 0.000524753 0.001640728 0.001843800 18 1 -0.000059498 -0.000138721 -0.000083446 19 1 0.000005588 -0.000027460 -0.000076835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920247 RMS 0.000620701 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008701774 at pt 36 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 = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99206 # 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 -3.108223 0.261560 -0.452112 2 6 0 -2.123585 1.193350 -0.108291 3 6 0 -0.874139 0.752337 0.335986 4 6 0 -0.620409 -0.630677 0.462802 5 6 0 -1.619626 -1.558552 0.142808 6 6 0 -2.855798 -1.108715 -0.327726 7 1 0 -4.072628 0.604582 -0.823342 8 1 0 -2.324858 2.259310 -0.207777 9 1 0 -1.430282 -2.625033 0.246647 10 1 0 -3.625385 -1.829639 -0.601850 11 6 0 0.754534 -1.047783 0.819455 12 6 0 0.275373 1.693013 0.572087 13 1 0 0.637356 1.670835 1.617465 14 1 0 0.909808 -2.139643 0.824121 15 16 0 1.821201 -0.280792 -0.477922 16 8 0 1.350609 1.347939 -0.309715 17 8 0 3.194426 -0.450293 -0.019125 18 1 0 1.056165 -0.716905 1.831182 19 1 0 0.056099 2.742070 0.288524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398556 0.000000 3 C 2.419317 1.397494 0.000000 4 C 2.796851 2.431617 1.411803 0.000000 5 C 2.425420 2.808913 2.435832 1.400637 0.000000 6 C 1.398872 2.425653 2.798393 2.418765 1.397097 7 H 1.088831 2.157943 3.405321 3.885595 3.410252 8 H 2.159714 1.089347 2.161303 3.421527 3.898247 9 H 3.411183 3.897012 3.424019 2.163348 1.088124 10 H 2.159396 3.411373 3.887865 3.406006 2.156635 11 C 4.272254 3.763902 2.475227 1.480421 2.520986 12 C 3.814022 2.543142 1.503992 2.492770 3.787873 13 H 4.505393 3.290747 2.184134 2.865689 4.206842 14 H 4.851713 4.602142 3.432825 2.179241 2.683261 15 S 4.959237 4.227417 2.999109 2.639856 3.722535 16 O 4.591479 3.483459 2.391897 2.897691 4.180282 17 O 6.357484 5.566934 4.257422 3.849384 4.942626 18 H 4.849015 4.185862 2.849624 2.165825 3.273962 19 H 4.088326 2.703150 2.196960 3.444337 4.617861 6 7 8 9 10 6 C 0.000000 7 H 2.159095 0.000000 8 H 3.411726 2.484300 0.000000 9 H 2.158987 4.307816 4.986338 0.000000 10 H 1.089559 2.484857 4.308847 2.484166 0.000000 11 C 3.788699 5.360092 4.634083 2.754858 4.670664 12 C 4.296926 4.694360 2.773099 4.654105 5.385454 13 H 4.869475 5.410950 3.528813 4.960720 5.945556 14 H 4.070548 5.921957 5.556857 2.458679 4.764187 15 S 4.752088 5.969960 4.869794 4.073402 5.663885 16 O 4.871276 5.497990 3.788145 4.881331 5.911249 17 O 6.093765 7.387124 6.151425 5.117426 6.982263 18 H 4.485293 5.924301 4.944343 3.511996 5.392099 19 H 4.866976 4.780324 2.479583 5.569280 5.936886 11 12 13 14 15 11 C 0.000000 12 C 2.793341 0.000000 13 H 2.835742 1.106498 0.000000 14 H 1.102855 3.892979 3.901713 0.000000 15 S 1.846414 2.718090 3.098545 2.445666 0.000000 16 O 2.714741 1.432754 2.080147 3.693659 1.703677 17 O 2.648261 3.669355 3.703541 2.963856 1.457728 18 H 1.106369 2.828899 2.433594 1.749221 2.471323 19 H 3.890076 1.108607 1.803188 4.984657 3.583395 16 17 18 19 16 O 0.000000 17 O 2.591861 0.000000 18 H 2.988933 2.840226 0.000000 19 H 1.994303 4.487195 3.917198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601034 0.7258362 0.5970816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8246078121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749843824063E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000738178 0.000244578 0.001065212 2 6 -0.000158967 -0.000053980 -0.000110367 3 6 0.000033030 -0.000251766 -0.000906865 4 6 -0.000147336 -0.000321004 -0.001057070 5 6 -0.000645928 -0.000034761 -0.000208708 6 6 -0.000988628 0.000166377 0.001080978 7 1 -0.000060312 0.000034298 0.000178163 8 1 0.000006647 -0.000003357 -0.000015285 9 1 -0.000067141 -0.000004704 -0.000029475 10 1 -0.000098677 0.000046857 0.000184686 11 6 -0.000155201 -0.000646781 -0.001179001 12 6 -0.000008284 -0.000238309 -0.000632368 13 1 -0.000045915 -0.000013966 -0.000045911 14 1 -0.000028990 -0.000040147 -0.000167899 15 16 0.002027066 0.000093726 0.000160283 16 8 0.000632514 -0.000085753 0.000000470 17 8 0.000493309 0.001263946 0.001835223 18 1 -0.000051705 -0.000131670 -0.000087630 19 1 0.000002696 -0.000023584 -0.000064436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027066 RMS 0.000573527 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009188196 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26110 # 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 -3.115891 0.263819 -0.441390 2 6 0 -2.125204 1.193267 -0.108946 3 6 0 -0.873716 0.749820 0.327227 4 6 0 -0.621623 -0.633584 0.452202 5 6 0 -1.625822 -1.559164 0.140841 6 6 0 -2.865925 -1.106873 -0.316976 7 1 0 -4.083074 0.608938 -0.803290 8 1 0 -2.324273 2.259609 -0.208955 9 1 0 -1.438016 -2.626068 0.243194 10 1 0 -3.640441 -1.826215 -0.581157 11 6 0 0.752878 -1.054212 0.807042 12 6 0 0.275142 1.690604 0.565715 13 1 0 0.632536 1.669013 1.612816 14 1 0 0.906395 -2.146451 0.803396 15 16 0 1.829069 -0.280136 -0.477482 16 8 0 1.354808 1.347153 -0.310526 17 8 0 3.198633 -0.441442 -0.004404 18 1 0 1.050841 -0.732245 1.822965 19 1 0 0.056099 2.739500 0.281032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398519 0.000000 3 C 2.419570 1.397539 0.000000 4 C 2.797358 2.431672 1.411728 0.000000 5 C 2.425399 2.808496 2.435530 1.400735 0.000000 6 C 1.398841 2.425405 2.798428 2.419199 1.397146 7 H 1.088817 2.157964 3.405569 3.886099 3.410298 8 H 2.159598 1.089365 2.161266 3.421507 3.897848 9 H 3.411065 3.896608 3.423758 2.163371 1.088133 10 H 2.159381 3.411187 3.887915 3.406385 2.156684 11 C 4.273542 3.764777 2.475997 1.480572 2.521312 12 C 3.814326 2.542474 1.503937 2.493777 3.788822 13 H 4.499449 3.285716 2.183220 2.867385 4.205713 14 H 4.851565 4.601812 3.432771 2.178748 2.682538 15 S 4.974919 4.235919 3.002234 2.644831 3.735574 16 O 4.601944 3.489240 2.393711 2.900234 4.187429 17 O 6.368796 5.570138 4.255950 3.852242 4.954368 18 H 4.845730 4.186542 2.852660 2.164685 3.267700 19 H 4.088082 2.702037 2.196706 3.444750 4.618119 6 7 8 9 10 6 C 0.000000 7 H 2.159158 0.000000 8 H 3.411489 2.484216 0.000000 9 H 2.158858 4.307752 4.985954 0.000000 10 H 1.089550 2.485003 4.308688 2.483947 0.000000 11 C 3.789712 5.361499 4.634924 2.754755 4.671652 12 C 4.297827 4.694489 2.771433 4.655383 5.386569 13 H 4.865066 5.403546 3.522836 4.960925 5.940410 14 H 4.070179 5.921859 5.556567 2.457667 4.763744 15 S 4.769929 5.987491 4.875722 4.086150 5.684774 16 O 4.882302 5.509840 3.791904 4.888043 5.924189 17 O 6.108957 7.400323 6.151424 5.131512 7.001655 18 H 4.478922 5.920564 4.946846 3.503805 5.383744 19 H 4.867281 4.779938 2.477207 5.569842 5.937469 11 12 13 14 15 11 C 0.000000 12 C 2.796513 0.000000 13 H 2.842483 1.106624 0.000000 14 H 1.102981 3.895890 3.909978 0.000000 15 S 1.845910 2.717860 3.098422 2.444404 0.000000 16 O 2.716217 1.432283 2.079547 3.694207 1.703193 17 O 2.648707 3.662984 3.695170 2.968830 1.457919 18 H 1.106591 2.837707 2.446464 1.749389 2.470242 19 H 3.892870 1.108697 1.803294 4.986821 3.582871 16 17 18 19 16 O 0.000000 17 O 2.586982 0.000000 18 H 2.994675 2.834935 0.000000 19 H 1.993794 4.480556 3.926842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701179 0.7233103 0.5948252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7371737542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752862602598E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667214 0.000225478 0.000978976 2 6 -0.000179386 -0.000040630 -0.000029071 3 6 -0.000005590 -0.000214831 -0.000771066 4 6 -0.000138298 -0.000275001 -0.000960066 5 6 -0.000579939 -0.000017298 -0.000189501 6 6 -0.000870185 0.000154546 0.000971506 7 1 -0.000053180 0.000030740 0.000160580 8 1 0.000001312 -0.000002025 -0.000004236 9 1 -0.000059760 -0.000002906 -0.000027514 10 1 -0.000084469 0.000042661 0.000164158 11 6 -0.000126335 -0.000575999 -0.001143508 12 6 -0.000018835 -0.000220365 -0.000575225 13 1 -0.000033389 -0.000015812 -0.000042418 14 1 -0.000025719 -0.000030172 -0.000164581 15 16 0.002031084 0.000194921 0.000135751 16 8 0.000427620 -0.000107056 -0.000184570 17 8 0.000425998 0.000999048 0.001825882 18 1 -0.000044908 -0.000125105 -0.000089873 19 1 0.000001192 -0.000020195 -0.000055225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031084 RMS 0.000535303 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668263 at pt 36 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53022 # 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 -3.123366 0.266089 -0.430662 2 6 0 -2.127152 1.193280 -0.108802 3 6 0 -0.873587 0.747495 0.319175 4 6 0 -0.622832 -0.636267 0.441778 5 6 0 -1.631784 -1.559646 0.138832 6 6 0 -2.875576 -1.105014 -0.306569 7 1 0 -4.093142 0.613205 -0.783558 8 1 0 -2.324298 2.259992 -0.208828 9 1 0 -1.445373 -2.626958 0.239569 10 1 0 -3.654632 -1.822830 -0.561341 11 6 0 0.751361 -1.060432 0.794103 12 6 0 0.274887 1.688209 0.559384 13 1 0 0.628838 1.666856 1.607763 14 1 0 0.903141 -2.152986 0.781599 15 16 0 1.837444 -0.279123 -0.477116 16 8 0 1.357801 1.346151 -0.312799 17 8 0 3.202567 -0.433753 0.011411 18 1 0 1.045957 -0.747896 1.814191 19 1 0 0.056029 2.737038 0.274034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398471 0.000000 3 C 2.419817 1.397610 0.000000 4 C 2.797868 2.431740 1.411633 0.000000 5 C 2.425376 2.808081 2.435218 1.400853 0.000000 6 C 1.398829 2.425162 2.798447 2.419629 1.397173 7 H 1.088802 2.157985 3.405817 3.886602 3.410332 8 H 2.159484 1.089378 2.161248 3.421489 3.897445 9 H 3.410951 3.896204 3.423479 2.163403 1.088141 10 H 2.159376 3.410998 3.887942 3.406756 2.156715 11 C 4.274718 3.765672 2.476815 1.480694 2.521502 12 C 3.814543 2.541892 1.503873 2.494577 3.789567 13 H 4.494036 3.281211 2.182422 2.868897 4.204579 14 H 4.851212 4.601411 3.432694 2.178189 2.681613 15 S 4.990897 4.245191 3.006279 2.650448 3.748956 16 O 4.610996 3.494264 2.395176 2.902115 4.193476 17 O 6.379862 5.573831 4.255009 3.854855 4.965362 18 H 4.842601 4.187444 2.855857 2.163524 3.261298 19 H 4.087877 2.701117 2.196476 3.445022 4.618278 6 7 8 9 10 6 C 0.000000 7 H 2.159227 0.000000 8 H 3.411265 2.484156 0.000000 9 H 2.158717 4.307682 4.985564 0.000000 10 H 1.089539 2.485143 4.308537 2.483727 0.000000 11 C 3.790533 5.362768 4.635812 2.754478 4.672392 12 C 4.298533 4.694550 2.769990 4.656419 5.387442 13 H 4.860952 5.396822 3.517502 4.960962 5.935574 14 H 4.069528 5.921518 5.556229 2.456413 4.762959 15 S 4.787875 6.005165 4.882538 4.099129 5.705526 16 O 4.891802 5.520109 3.795229 4.893719 5.935376 17 O 6.123359 7.413196 6.152317 5.144468 7.019883 18 H 4.472536 5.917029 4.949608 3.495287 5.375330 19 H 4.867523 4.779623 2.475214 5.570265 5.937950 11 12 13 14 15 11 C 0.000000 12 C 2.799490 0.000000 13 H 2.848711 1.106723 0.000000 14 H 1.103117 3.898571 3.917777 0.000000 15 S 1.845539 2.717777 3.097463 2.443081 0.000000 16 O 2.717469 1.431925 2.079133 3.694371 1.702519 17 O 2.648348 3.657090 3.685781 2.972593 1.458125 18 H 1.106818 2.846699 2.459193 1.749548 2.469066 19 H 3.895476 1.108768 1.803395 4.988743 3.582582 16 17 18 19 16 O 0.000000 17 O 2.583860 0.000000 18 H 3.001060 2.828369 0.000000 19 H 1.993376 4.474772 3.936599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798404 0.7208183 0.5926194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6515389064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755654882032E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600798 0.000208996 0.000910580 2 6 -0.000185506 -0.000028474 0.000042745 3 6 -0.000027383 -0.000183701 -0.000657391 4 6 -0.000126213 -0.000236488 -0.000873733 5 6 -0.000515260 -0.000005566 -0.000185100 6 6 -0.000761988 0.000143907 0.000867795 7 1 -0.000046719 0.000027654 0.000147028 8 1 -0.000002182 -0.000000828 0.000005557 9 1 -0.000052636 -0.000001663 -0.000027693 10 1 -0.000072538 0.000038373 0.000144810 11 6 -0.000103803 -0.000519885 -0.001095626 12 6 -0.000017235 -0.000202074 -0.000532275 13 1 -0.000022453 -0.000016355 -0.000040036 14 1 -0.000023292 -0.000022150 -0.000158982 15 16 0.001975456 0.000239600 0.000119754 16 8 0.000277505 -0.000126647 -0.000333987 17 8 0.000343630 0.000821416 0.001805313 18 1 -0.000039234 -0.000118673 -0.000090318 19 1 0.000000647 -0.000017442 -0.000048441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975456 RMS 0.000502180 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010202120 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79939 # 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 -3.130582 0.268376 -0.419886 2 6 0 -2.129313 1.193394 -0.107845 3 6 0 -0.873642 0.745355 0.311809 4 6 0 -0.624002 -0.638747 0.431571 5 6 0 -1.637430 -1.560023 0.136658 6 6 0 -2.884684 -1.103142 -0.296619 7 1 0 -4.102806 0.617407 -0.764004 8 1 0 -2.324797 2.260468 -0.207376 9 1 0 -1.452254 -2.627730 0.235551 10 1 0 -3.667894 -1.819482 -0.542603 11 6 0 0.749962 -1.066482 0.780852 12 6 0 0.274707 1.685853 0.553044 13 1 0 0.626292 1.664495 1.602298 14 1 0 0.900006 -2.159275 0.759108 15 16 0 1.846082 -0.277925 -0.476797 16 8 0 1.359781 1.344914 -0.316447 17 8 0 3.206082 -0.426825 0.028175 18 1 0 1.041474 -0.763751 1.805024 19 1 0 0.055977 2.734682 0.267379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398416 0.000000 3 C 2.420055 1.397698 0.000000 4 C 2.798355 2.431804 1.411524 0.000000 5 C 2.425343 2.807675 2.434916 1.400985 0.000000 6 C 1.398830 2.424933 2.798467 2.420043 1.397180 7 H 1.088788 2.158003 3.406060 3.887081 3.410348 8 H 2.159370 1.089388 2.161244 3.421462 3.897048 9 H 3.410837 3.895808 3.423201 2.163441 1.088149 10 H 2.159379 3.410817 3.887963 3.407114 2.156733 11 C 4.275773 3.766570 2.477668 1.480787 2.521549 12 C 3.814685 2.541378 1.503807 2.495235 3.790165 13 H 4.489151 3.277177 2.181738 2.870325 4.203577 14 H 4.850686 4.600954 3.432605 2.177587 2.680509 15 S 5.006882 4.254959 3.010963 2.656433 3.762307 16 O 4.618765 3.498607 2.396320 2.903418 4.198480 17 O 6.390413 5.577639 4.254245 3.857095 4.975492 18 H 4.839583 4.188482 2.859154 2.162362 3.254846 19 H 4.087683 2.700343 2.196267 3.445193 4.618355 6 7 8 9 10 6 C 0.000000 7 H 2.159297 0.000000 8 H 3.411058 2.484109 0.000000 9 H 2.158570 4.307604 4.985178 0.000000 10 H 1.089527 2.485276 4.308397 2.483515 0.000000 11 C 3.791166 5.363899 4.636737 2.754016 4.672900 12 C 4.299090 4.694551 2.768726 4.657273 5.388128 13 H 4.857227 5.390746 3.512696 4.961003 5.931167 14 H 4.068642 5.920976 5.555860 2.454931 4.761892 15 S 4.805579 6.022738 4.890017 4.111939 5.725789 16 O 4.899883 5.528962 3.798191 4.898381 5.944919 17 O 6.136801 7.425484 6.153670 5.156266 7.036819 18 H 4.466185 5.913638 4.952518 3.486595 5.366943 19 H 4.867697 4.779338 2.473531 5.570569 5.938324 11 12 13 14 15 11 C 0.000000 12 C 2.802340 0.000000 13 H 2.854524 1.106798 0.000000 14 H 1.103260 3.901085 3.925189 0.000000 15 S 1.845259 2.717759 3.095727 2.441720 0.000000 16 O 2.718598 1.431656 2.078875 3.694259 1.701707 17 O 2.647303 3.651281 3.675160 2.975506 1.458344 18 H 1.107047 2.855861 2.471812 1.749698 2.467818 19 H 3.897963 1.108824 1.803488 4.990491 3.582468 16 17 18 19 16 O 0.000000 17 O 2.581986 0.000000 18 H 3.008060 2.820680 0.000000 19 H 1.993041 4.469397 3.946465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892261 0.7184141 0.5905042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5704354204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758254702164E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539951 0.000195530 0.000854115 2 6 -0.000182488 -0.000017375 0.000104877 3 6 -0.000038895 -0.000157855 -0.000561331 4 6 -0.000113043 -0.000204579 -0.000796816 5 6 -0.000455529 0.000002542 -0.000189759 6 6 -0.000665574 0.000135415 0.000771203 7 1 -0.000040792 0.000025048 0.000136256 8 1 -0.000004284 0.000000166 0.000014066 9 1 -0.000046207 -0.000000737 -0.000029157 10 1 -0.000062558 0.000034348 0.000126968 11 6 -0.000086073 -0.000474388 -0.001039514 12 6 -0.000009183 -0.000185223 -0.000498797 13 1 -0.000013106 -0.000016117 -0.000038513 14 1 -0.000021432 -0.000015792 -0.000151816 15 16 0.001888529 0.000246256 0.000113516 16 8 0.000165032 -0.000146958 -0.000453154 17 8 0.000259458 0.000707313 0.001770586 18 1 -0.000034623 -0.000112304 -0.000089329 19 1 0.000000720 -0.000015289 -0.000043401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888529 RMS 0.000472442 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010801809 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06859 # 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 -3.137503 0.270696 -0.409040 2 6 0 -2.131600 1.193613 -0.106088 3 6 0 -0.873802 0.743379 0.305098 4 6 0 -0.625114 -0.641052 0.421601 5 6 0 -1.642728 -1.560309 0.134232 6 6 0 -2.893228 -1.101251 -0.287195 7 1 0 -4.112057 0.621583 -0.744528 8 1 0 -2.325653 2.261049 -0.204612 9 1 0 -1.458632 -2.628407 0.230981 10 1 0 -3.680229 -1.816156 -0.525059 11 6 0 0.748661 -1.072398 0.767462 12 6 0 0.274666 1.683542 0.546661 13 1 0 0.624882 1.662027 1.596428 14 1 0 0.896952 -2.165347 0.736232 15 16 0 1.854821 -0.276679 -0.476491 16 8 0 1.360899 1.343411 -0.321374 17 8 0 3.209106 -0.420318 0.045726 18 1 0 1.037334 -0.779719 1.795602 19 1 0 0.056003 2.732417 0.260945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398355 0.000000 3 C 2.420283 1.397798 0.000000 4 C 2.798812 2.431862 1.411407 0.000000 5 C 2.425299 2.807282 2.434630 1.401126 0.000000 6 C 1.398841 2.424722 2.798492 2.420437 1.397170 7 H 1.088774 2.158016 3.406295 3.887529 3.410346 8 H 2.159259 1.089396 2.161249 3.421427 3.896662 9 H 3.410723 3.895425 3.422932 2.163485 1.088156 10 H 2.159389 3.410645 3.887984 3.407458 2.156742 11 C 4.276720 3.767466 2.478551 1.480857 2.521464 12 C 3.814761 2.540911 1.503741 2.495793 3.790655 13 H 4.484780 3.273555 2.181169 2.871738 4.202799 14 H 4.850029 4.600461 3.432512 2.176960 2.679263 15 S 5.022695 4.265033 3.016087 2.662595 3.775385 16 O 4.625368 3.502333 2.397163 2.904196 4.202492 17 O 6.400293 5.581304 4.253422 3.858918 4.984747 18 H 4.836640 4.189583 2.862494 2.161212 3.248416 19 H 4.087473 2.699674 2.196078 3.445290 4.618359 6 7 8 9 10 6 C 0.000000 7 H 2.159365 0.000000 8 H 3.410868 2.484069 0.000000 9 H 2.158419 4.307518 4.984801 0.000000 10 H 1.089514 2.485400 4.308267 2.483313 0.000000 11 C 3.791634 5.364911 4.637694 2.753383 4.673207 12 C 4.299528 4.694494 2.767596 4.657991 5.388662 13 H 4.853951 5.385275 3.508309 4.961179 5.927263 14 H 4.067575 5.920288 5.555480 2.453259 4.760607 15 S 4.822833 6.040062 4.897993 4.124331 5.745357 16 O 4.906642 5.536546 3.800836 4.902059 5.952926 17 O 6.149226 7.437035 6.155156 5.166987 7.052453 18 H 4.459904 5.910342 4.955483 3.477863 5.358645 19 H 4.867796 4.779051 2.472088 5.570767 5.938582 11 12 13 14 15 11 C 0.000000 12 C 2.805108 0.000000 13 H 2.859997 1.106853 0.000000 14 H 1.103406 3.903476 3.932271 0.000000 15 S 1.845041 2.717755 3.093270 2.440343 0.000000 16 O 2.719657 1.431460 2.078750 3.693936 1.700797 17 O 2.645732 3.645284 3.663202 2.977915 1.458571 18 H 1.107278 2.865166 2.484333 1.749839 2.466524 19 H 3.900378 1.108867 1.803572 4.992113 3.582487 16 17 18 19 16 O 0.000000 17 O 2.580963 0.000000 18 H 3.015620 2.812086 0.000000 19 H 1.992784 4.464091 3.956423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982639 0.7161259 0.5885021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4954277236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760686781734E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000484846 0.000184706 0.000805545 2 6 -0.000174071 -0.000007418 0.000157600 3 6 -0.000044091 -0.000136594 -0.000479464 4 6 -0.000099959 -0.000177973 -0.000728118 5 6 -0.000402347 0.000008314 -0.000199072 6 6 -0.000580828 0.000128921 0.000682488 7 1 -0.000035350 0.000022836 0.000127357 8 1 -0.000005384 0.000000932 0.000021352 9 1 -0.000040627 0.000000042 -0.000031224 10 1 -0.000054220 0.000030730 0.000110771 11 6 -0.000071899 -0.000436623 -0.000979098 12 6 0.000001790 -0.000170462 -0.000471534 13 1 -0.000005236 -0.000015455 -0.000037609 14 1 -0.000019952 -0.000010790 -0.000143759 15 16 0.001787320 0.000229543 0.000115270 16 8 0.000079110 -0.000168088 -0.000546651 17 8 0.000180339 0.000637074 0.001723031 18 1 -0.000030906 -0.000106055 -0.000087298 19 1 0.000001157 -0.000013639 -0.000039587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787320 RMS 0.000445357 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 15 Maximum DWI gradient std dev = 0.011452445 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33781 # 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 -3.144113 0.273060 -0.398118 2 6 0 -2.133945 1.193936 -0.103560 3 6 0 -0.874015 0.741549 0.299008 4 6 0 -0.626157 -0.643207 0.411882 5 6 0 -1.647673 -1.560515 0.131497 6 6 0 -2.901215 -1.099332 -0.278337 7 1 0 -4.120894 0.625762 -0.725076 8 1 0 -2.326764 2.261740 -0.200579 9 1 0 -1.464519 -2.629003 0.225766 10 1 0 -3.691673 -1.812837 -0.508765 11 6 0 0.747444 -1.078207 0.754064 12 6 0 0.274801 1.681275 0.540215 13 1 0 0.624564 1.659516 1.590167 14 1 0 0.893955 -2.171226 0.713205 15 16 0 1.863554 -0.275481 -0.476164 16 8 0 1.361274 1.341611 -0.327475 17 8 0 3.211610 -0.413969 0.063904 18 1 0 1.033478 -0.795732 1.786038 19 1 0 0.056152 2.730223 0.254641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398290 0.000000 3 C 2.420498 1.397905 0.000000 4 C 2.799241 2.431913 1.411285 0.000000 5 C 2.425247 2.806904 2.434359 1.401272 0.000000 6 C 1.398859 2.424526 2.798519 2.420814 1.397147 7 H 1.088761 2.158025 3.406520 3.887949 3.410329 8 H 2.159149 1.089402 2.161261 3.421387 3.896289 9 H 3.410607 3.895055 3.422672 2.163533 1.088164 10 H 2.159405 3.410482 3.888005 3.407787 2.156742 11 C 4.277577 3.768363 2.479459 1.480909 2.521268 12 C 3.814775 2.540473 1.503676 2.496279 3.791062 13 H 4.480900 3.270298 2.180709 2.873185 4.202306 14 H 4.849285 4.599956 3.432424 2.176321 2.677914 15 S 5.038226 4.275280 3.021511 2.668803 3.788044 16 O 4.630908 3.505497 2.397723 2.904486 4.205562 17 O 6.409422 5.584655 4.252391 3.860323 4.993173 18 H 4.833748 4.190695 2.865836 2.160082 3.242062 19 H 4.087229 2.699076 2.195907 3.445331 4.618292 6 7 8 9 10 6 C 0.000000 7 H 2.159431 0.000000 8 H 3.410695 2.484033 0.000000 9 H 2.158266 4.307427 4.984436 0.000000 10 H 1.089501 2.485515 4.308147 2.483119 0.000000 11 C 3.791966 5.365825 4.638679 2.752607 4.673347 12 C 4.299869 4.694380 2.766560 4.658606 5.389071 13 H 4.851150 5.380369 3.504252 4.961578 5.923905 14 H 4.066377 5.919502 5.555107 2.451439 4.759163 15 S 4.839513 6.057047 4.906343 4.136163 5.764120 16 O 4.912171 5.542986 3.803205 4.904790 5.959504 17 O 6.160639 7.447761 6.156538 5.176752 7.066831 18 H 4.453720 5.907105 4.958428 3.469196 5.350483 19 H 4.867810 4.778736 2.470828 5.570869 5.938719 11 12 13 14 15 11 C 0.000000 12 C 2.807822 0.000000 13 H 2.865187 1.106891 0.000000 14 H 1.103551 3.905770 3.939063 0.000000 15 S 1.844867 2.717730 3.090151 2.438970 0.000000 16 O 2.720669 1.431322 2.078739 3.693430 1.699818 17 O 2.643795 3.638924 3.649881 2.980113 1.458804 18 H 1.107509 2.874583 2.496762 1.749977 2.465207 19 H 3.902750 1.108897 1.803645 4.993636 3.582602 16 17 18 19 16 O 0.000000 17 O 2.580500 0.000000 18 H 3.023677 2.802811 0.000000 19 H 1.992598 4.458614 3.966447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069565 0.7139665 0.5866243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4272927325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762970430523E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435243 0.000175614 0.000762292 2 6 -0.000162471 0.000001309 0.000201459 3 6 -0.000045478 -0.000119049 -0.000409417 4 6 -0.000087625 -0.000155743 -0.000666635 5 6 -0.000355821 0.000012564 -0.000209858 6 6 -0.000507083 0.000124069 0.000602021 7 1 -0.000030388 0.000020919 0.000119717 8 1 -0.000005768 0.000001450 0.000027461 9 1 -0.000035883 0.000000764 -0.000033422 10 1 -0.000047245 0.000027559 0.000096255 11 6 -0.000060365 -0.000404611 -0.000917552 12 6 0.000013652 -0.000157810 -0.000448395 13 1 0.000001286 -0.000014581 -0.000037132 14 1 -0.000018718 -0.000006857 -0.000135353 15 16 0.001681584 0.000200358 0.000122380 16 8 0.000012747 -0.000189138 -0.000618146 17 8 0.000108927 0.000595571 0.001665540 18 1 -0.000027899 -0.000100001 -0.000084586 19 1 0.000001791 -0.000012388 -0.000036630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681584 RMS 0.000420569 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012132526 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60704 # 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 -3.150405 0.275479 -0.387127 2 6 0 -2.136299 1.194361 -0.100303 3 6 0 -0.874245 0.739844 0.293503 4 6 0 -0.627125 -0.645236 0.402417 5 6 0 -1.652278 -1.560648 0.128431 6 6 0 -2.908666 -1.097376 -0.270060 7 1 0 -4.129319 0.629965 -0.705623 8 1 0 -2.328048 2.262540 -0.195342 9 1 0 -1.469947 -2.629531 0.219867 10 1 0 -3.702277 -1.809513 -0.493728 11 6 0 0.746298 -1.083931 0.740754 12 6 0 0.275128 1.679045 0.533696 13 1 0 0.625272 1.657011 1.583539 14 1 0 0.890994 -2.176929 0.690200 15 16 0 1.872212 -0.274394 -0.475791 16 8 0 1.361006 1.339496 -0.334636 17 8 0 3.213590 -0.407588 0.082563 18 1 0 1.029856 -0.811735 1.776414 19 1 0 0.056448 2.728083 0.248397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398222 0.000000 3 C 2.420701 1.398016 0.000000 4 C 2.799649 2.431964 1.411161 0.000000 5 C 2.425190 2.806540 2.434100 1.401423 0.000000 6 C 1.398883 2.424341 2.798545 2.421175 1.397114 7 H 1.088748 2.158028 3.406733 3.888348 3.410302 8 H 2.159043 1.089406 2.161276 3.421347 3.895928 9 H 3.410493 3.894699 3.422421 2.163585 1.088171 10 H 2.159425 3.410327 3.888022 3.408104 2.156736 11 C 4.278364 3.769264 2.480392 1.480951 2.520985 12 C 3.814733 2.540050 1.503612 2.496713 3.791404 13 H 4.477487 3.267359 2.180353 2.874698 4.202131 14 H 4.848489 4.599455 3.432346 2.175681 2.676494 15 S 5.053405 4.285602 3.027130 2.674969 3.800205 16 O 4.635485 3.508150 2.398018 2.904320 4.207748 17 O 6.417758 5.587574 4.251058 3.861331 5.000832 18 H 4.830893 4.191780 2.869150 2.158976 3.235825 19 H 4.086939 2.698524 2.195751 3.445327 4.618155 6 7 8 9 10 6 C 0.000000 7 H 2.159494 0.000000 8 H 3.410533 2.484002 0.000000 9 H 2.158110 4.307331 4.984084 0.000000 10 H 1.089488 2.485622 4.308034 2.482931 0.000000 11 C 3.792188 5.366664 4.639692 2.751717 4.673354 12 C 4.300126 4.694213 2.765590 4.659142 5.389377 13 H 4.848835 5.375985 3.500454 4.962256 5.921107 14 H 4.065090 5.918658 5.554754 2.449511 4.757607 15 S 4.855556 6.073636 4.914963 4.147365 5.782027 16 O 4.916566 5.548399 3.805329 4.906623 5.964763 17 O 6.171076 7.457618 6.157643 5.185692 7.080023 18 H 4.447652 5.903905 4.961301 3.460670 5.342489 19 H 4.867735 4.778379 2.469708 5.570882 5.938733 11 12 13 14 15 11 C 0.000000 12 C 2.810499 0.000000 13 H 2.870139 1.106913 0.000000 14 H 1.103693 3.907981 3.945600 0.000000 15 S 1.844726 2.717657 3.086426 2.437614 0.000000 16 O 2.721640 1.431232 2.078826 3.692755 1.698793 17 O 2.641626 3.632095 3.635229 2.982322 1.459039 18 H 1.107740 2.884085 2.509103 1.750114 2.463884 19 H 3.905094 1.108918 1.803707 4.995078 3.582781 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 3.032159 2.793056 0.000000 19 H 1.992480 4.452806 3.976515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153099 0.7119395 0.5848755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3663069186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765121405221E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390671 0.000167548 0.000722781 2 6 -0.000149174 0.000008676 0.000236973 3 6 -0.000044454 -0.000104563 -0.000349486 4 6 -0.000076343 -0.000137040 -0.000611504 5 6 -0.000315563 0.000015754 -0.000220054 6 6 -0.000443251 0.000120313 0.000529912 7 1 -0.000025890 0.000019212 0.000112943 8 1 -0.000005652 0.000001721 0.000032461 9 1 -0.000031893 0.000001475 -0.000035440 10 1 -0.000041390 0.000024823 0.000083398 11 6 -0.000050782 -0.000376992 -0.000857222 12 6 0.000025233 -0.000146987 -0.000428094 13 1 0.000006587 -0.000013613 -0.000036939 14 1 -0.000017647 -0.000003750 -0.000126993 15 16 0.001576656 0.000166201 0.000132409 16 8 -0.000038436 -0.000208956 -0.000670473 17 8 0.000045601 0.000571826 0.001601101 18 1 -0.000025436 -0.000094214 -0.000081484 19 1 0.000002504 -0.000011434 -0.000034288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601101 RMS 0.000397811 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012825798 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87628 # 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 -3.156378 0.277953 -0.376078 2 6 0 -2.138620 1.194881 -0.096371 3 6 0 -0.874465 0.738245 0.288541 4 6 0 -0.628018 -0.647157 0.393207 5 6 0 -1.656564 -1.560715 0.125031 6 6 0 -2.915615 -1.095382 -0.262358 7 1 0 -4.137336 0.634203 -0.686168 8 1 0 -2.329433 2.263444 -0.188985 9 1 0 -1.474962 -2.629996 0.213288 10 1 0 -3.712104 -1.806176 -0.479922 11 6 0 0.745215 -1.089583 0.727595 12 6 0 0.275655 1.676847 0.527101 13 1 0 0.626924 1.654549 1.576571 14 1 0 0.888060 -2.182472 0.667331 15 16 0 1.880747 -0.273456 -0.475353 16 8 0 1.360185 1.337056 -0.342739 17 8 0 3.215049 -0.401049 0.101574 18 1 0 1.026427 -0.827693 1.766791 19 1 0 0.056906 2.725981 0.242162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.420892 1.398128 0.000000 4 C 2.800042 2.432017 1.411039 0.000000 5 C 2.425130 2.806190 2.433851 1.401575 0.000000 6 C 1.398911 2.424166 2.798566 2.421522 1.397074 7 H 1.088736 2.158028 3.406935 3.888733 3.410269 8 H 2.158938 1.089410 2.161295 3.421309 3.895581 9 H 3.410379 3.894357 3.422179 2.163640 1.088178 10 H 2.159447 3.410177 3.888034 3.408411 2.156725 11 C 4.279099 3.770173 2.481348 1.480988 2.520633 12 C 3.814642 2.539632 1.503549 2.497108 3.791693 13 H 4.474510 3.264700 2.180093 2.876296 4.202286 14 H 4.847667 4.598972 3.432282 2.175047 2.675029 15 S 5.068189 4.295923 3.032865 2.681036 3.811832 16 O 4.639197 3.510348 2.398072 2.903733 4.209116 17 O 6.425285 5.589986 4.249361 3.861966 5.007792 18 H 4.828064 4.192815 2.872416 2.157896 3.229727 19 H 4.086595 2.698001 2.195609 3.445286 4.617950 6 7 8 9 10 6 C 0.000000 7 H 2.159556 0.000000 8 H 3.410382 2.483974 0.000000 9 H 2.157953 4.307232 4.983744 0.000000 10 H 1.089475 2.485721 4.307926 2.482745 0.000000 11 C 3.792324 5.367445 4.640730 2.750740 4.673253 12 C 4.300315 4.693998 2.764663 4.659618 5.389598 13 H 4.846996 5.372082 3.496855 4.963244 5.918863 14 H 4.063745 5.917788 5.554431 2.447510 4.755974 15 S 4.870936 6.089795 4.923768 4.157919 5.799072 16 O 4.919927 5.552898 3.807245 4.907619 5.968822 17 O 6.180581 7.466582 6.158347 5.193928 7.092106 18 H 4.441711 5.900728 4.964069 3.452335 5.334681 19 H 4.867571 4.777970 2.468693 5.570812 5.938627 11 12 13 14 15 11 C 0.000000 12 C 2.813151 0.000000 13 H 2.874894 1.106921 0.000000 14 H 1.103830 3.910121 3.951915 0.000000 15 S 1.844608 2.717520 3.082153 2.436287 0.000000 16 O 2.722569 1.431183 2.078996 3.691912 1.697740 17 O 2.639329 3.624743 3.619321 2.984698 1.459276 18 H 1.107969 2.893650 2.521370 1.750253 2.462570 19 H 3.907422 1.108929 1.803757 4.996448 3.582994 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 3.040995 2.782991 0.000000 19 H 1.992425 4.446566 3.986611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233308 0.7100436 0.5832554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3124319518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767152677197E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350626 0.000159932 0.000686020 2 6 -0.000135085 0.000014591 0.000264729 3 6 -0.000041872 -0.000092533 -0.000298410 4 6 -0.000066198 -0.000121258 -0.000562082 5 6 -0.000280884 0.000018159 -0.000228377 6 6 -0.000388197 0.000117216 0.000466049 7 1 -0.000021826 0.000017646 0.000106789 8 1 -0.000005193 0.000001765 0.000036407 9 1 -0.000028558 0.000002190 -0.000037087 10 1 -0.000036452 0.000022487 0.000072138 11 6 -0.000042719 -0.000352822 -0.000799575 12 6 0.000035822 -0.000137610 -0.000409825 13 1 0.000010785 -0.000012603 -0.000036910 14 1 -0.000016679 -0.000001258 -0.000118938 15 16 0.001475110 0.000131914 0.000143377 16 8 -0.000077264 -0.000226514 -0.000705933 17 8 -0.000009993 0.000558163 0.001532256 18 1 -0.000023386 -0.000088762 -0.000078222 19 1 0.000003214 -0.000010705 -0.000032406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532256 RMS 0.000376792 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013527269 at pt 95 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14553 # 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 -3.162039 0.280480 -0.364989 2 6 0 -2.140879 1.195484 -0.091826 3 6 0 -0.874655 0.736737 0.284074 4 6 0 -0.628835 -0.648986 0.384244 5 6 0 -1.660557 -1.560722 0.121314 6 6 0 -2.922097 -1.093350 -0.255206 7 1 0 -4.144952 0.638475 -0.666720 8 1 0 -2.330864 2.264439 -0.181608 9 1 0 -1.479610 -2.630405 0.206066 10 1 0 -3.721222 -1.802824 -0.467281 11 6 0 0.744190 -1.095179 0.714622 12 6 0 0.276377 1.674679 0.520431 13 1 0 0.629426 1.652158 1.569295 14 1 0 0.885146 -2.187868 0.644662 15 16 0 1.889130 -0.272679 -0.474841 16 8 0 1.358895 1.334298 -0.351658 17 8 0 3.215995 -0.394277 0.120831 18 1 0 1.023159 -0.843587 1.757205 19 1 0 0.057529 2.723905 0.235891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398077 0.000000 3 C 2.421070 1.398239 0.000000 4 C 2.800425 2.432075 1.410918 0.000000 5 C 2.425070 2.805853 2.433608 1.401728 0.000000 6 C 1.398941 2.423996 2.798582 2.421859 1.397028 7 H 1.088724 2.158025 3.407126 3.889107 3.410232 8 H 2.158836 1.089413 2.161314 3.421277 3.895245 9 H 3.410267 3.894027 3.421944 2.163697 1.088185 10 H 2.159469 3.410030 3.888039 3.408708 2.156710 11 C 4.279792 3.771090 2.482326 1.481025 2.520228 12 C 3.814506 2.539214 1.503487 2.497474 3.791942 13 H 4.471930 3.262279 2.179919 2.877991 4.202769 14 H 4.846839 4.598512 3.432235 2.174423 2.673539 15 S 5.082555 4.306179 3.038648 2.686966 3.822922 16 O 4.642149 3.512150 2.397911 2.902764 4.209742 17 O 6.432001 5.591839 4.247265 3.862252 5.014116 18 H 4.825258 4.193789 2.875628 2.156844 3.223779 19 H 4.086196 2.697492 2.195478 3.445214 4.617680 6 7 8 9 10 6 C 0.000000 7 H 2.159615 0.000000 8 H 3.410238 2.483950 0.000000 9 H 2.157795 4.307131 4.983415 0.000000 10 H 1.089463 2.485813 4.307823 2.482561 0.000000 11 C 3.792391 5.368181 4.641790 2.749697 4.673067 12 C 4.300445 4.693740 2.763761 4.660049 5.389749 13 H 4.845610 5.368612 3.493403 4.964551 5.917151 14 H 4.062368 5.916910 5.554141 2.445461 4.754293 15 S 4.885657 6.105503 4.932677 4.167843 5.815277 16 O 4.922364 5.556596 3.808989 4.907854 5.971808 17 O 6.189207 7.474648 6.158562 5.201561 7.103159 18 H 4.435902 5.897566 4.966718 3.444213 5.327065 19 H 4.867318 4.777507 2.467759 5.570666 5.938407 11 12 13 14 15 11 C 0.000000 12 C 2.815789 0.000000 13 H 2.879496 1.106918 0.000000 14 H 1.103962 3.912199 3.958047 0.000000 15 S 1.844510 2.717304 3.077392 2.434999 0.000000 16 O 2.723449 1.431168 2.079235 3.690900 1.696673 17 O 2.636982 3.616851 3.602261 2.987344 1.459514 18 H 1.108197 2.903267 2.533590 1.750397 2.461274 19 H 3.909742 1.108933 1.803794 4.997755 3.583213 16 17 18 19 16 O 0.000000 17 O 2.580705 0.000000 18 H 3.050115 2.772748 0.000000 19 H 1.992429 4.439843 3.996728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310249 0.7082746 0.5817609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2654160518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769074735143E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314616 0.000152423 0.000651377 2 6 -0.000120805 0.000019037 0.000285304 3 6 -0.000038296 -0.000082505 -0.000255203 4 6 -0.000057180 -0.000107903 -0.000517728 5 6 -0.000251090 0.000019963 -0.000234171 6 6 -0.000340793 0.000114405 0.000410135 7 1 -0.000018158 0.000016176 0.000101097 8 1 -0.000004505 0.000001609 0.000039362 9 1 -0.000025769 0.000002904 -0.000038263 10 1 -0.000032254 0.000020506 0.000062388 11 6 -0.000035829 -0.000331413 -0.000745482 12 6 0.000045019 -0.000129310 -0.000393053 13 1 0.000013991 -0.000011572 -0.000036941 14 1 -0.000015785 0.000000799 -0.000111336 15 16 0.001378478 0.000100318 0.000154239 16 8 -0.000105709 -0.000241072 -0.000726503 17 8 -0.000058904 0.000549447 0.001460641 18 1 -0.000021661 -0.000083675 -0.000074979 19 1 0.000003866 -0.000010135 -0.000030885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460641 RMS 0.000357216 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014250793 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41479 # 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 -3.167396 0.283053 -0.353871 2 6 0 -2.143050 1.196159 -0.086738 3 6 0 -0.874798 0.735303 0.280049 4 6 0 -0.629579 -0.650739 0.375514 5 6 0 -1.664287 -1.560675 0.117308 6 6 0 -2.928153 -1.091282 -0.248565 7 1 0 -4.152180 0.642778 -0.647286 8 1 0 -2.332290 2.265512 -0.173322 9 1 0 -1.483941 -2.630760 0.198259 10 1 0 -3.729703 -1.799456 -0.455717 11 6 0 0.743216 -1.100730 0.701850 12 6 0 0.277283 1.672538 0.513683 13 1 0 0.632672 1.649867 1.561740 14 1 0 0.882251 -2.193130 0.622220 15 16 0 1.897344 -0.272064 -0.474249 16 8 0 1.357219 1.331236 -0.361267 17 8 0 3.216440 -0.387230 0.140244 18 1 0 1.020026 -0.859417 1.747672 19 1 0 0.058312 2.721844 0.229544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398001 0.000000 3 C 2.421237 1.398350 0.000000 4 C 2.800801 2.432140 1.410801 0.000000 5 C 2.425011 2.805526 2.433370 1.401882 0.000000 6 C 1.398972 2.423831 2.798591 2.422188 1.396978 7 H 1.088712 2.158019 3.407307 3.889476 3.410194 8 H 2.158737 1.089415 2.161334 3.421252 3.894919 9 H 3.410157 3.893707 3.421714 2.163755 1.088191 10 H 2.159492 3.409886 3.888038 3.408997 2.156691 11 C 4.280454 3.772015 2.483325 1.481065 2.519783 12 C 3.814332 2.538790 1.503424 2.497820 3.792159 13 H 4.469705 3.260056 2.179822 2.879791 4.203568 14 H 4.846016 4.598080 3.432204 2.173813 2.672039 15 S 5.096492 4.316321 3.044425 2.692737 3.833493 16 O 4.644446 3.513616 2.397566 2.901454 4.209712 17 O 6.437918 5.593100 4.244744 3.862208 5.019860 18 H 4.822470 4.194699 2.878786 2.155820 3.217979 19 H 4.085740 2.696988 2.195356 3.445115 4.617349 6 7 8 9 10 6 C 0.000000 7 H 2.159673 0.000000 8 H 3.410099 2.483930 0.000000 9 H 2.157636 4.307029 4.983096 0.000000 10 H 1.089452 2.485899 4.307722 2.482377 0.000000 11 C 3.792403 5.368882 4.642870 2.748604 4.672813 12 C 4.300528 4.693442 2.762872 4.660448 5.389843 13 H 4.844644 5.365523 3.490051 4.966176 5.915934 14 H 4.060974 5.916039 5.553885 2.443385 4.752583 15 S 4.899741 6.120753 4.941624 4.177176 5.830688 16 O 4.923993 5.559609 3.810599 4.907410 5.973853 17 O 6.197005 7.481823 6.158227 5.208682 7.113259 18 H 4.430218 5.894415 4.969247 3.436305 5.319635 19 H 4.866979 4.776985 2.466884 5.570448 5.938080 11 12 13 14 15 11 C 0.000000 12 C 2.818424 0.000000 13 H 2.883993 1.106905 0.000000 14 H 1.104087 3.914224 3.964040 0.000000 15 S 1.844426 2.716999 3.072209 2.433752 0.000000 16 O 2.724275 1.431183 2.079531 3.689714 1.695603 17 O 2.634638 3.608427 3.584169 2.990319 1.459753 18 H 1.108422 2.912935 2.545804 1.750547 2.460001 19 H 3.912063 1.108930 1.803821 4.999003 3.583413 16 17 18 19 16 O 0.000000 17 O 2.580957 0.000000 18 H 3.059458 2.762430 0.000000 19 H 1.992488 4.432616 4.006873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383983 0.7066262 0.5803864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2248700411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770895777156E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282165 0.000144867 0.000618428 2 6 -0.000106752 0.000022057 0.000299253 3 6 -0.000034137 -0.000074165 -0.000218984 4 6 -0.000049234 -0.000096531 -0.000477867 5 6 -0.000225551 0.000021306 -0.000237166 6 6 -0.000299953 0.000111559 0.000361690 7 1 -0.000014850 0.000014776 0.000095766 8 1 -0.000003673 0.000001287 0.000041410 9 1 -0.000023435 0.000003597 -0.000038938 10 1 -0.000028650 0.000018831 0.000054042 11 6 -0.000029854 -0.000312226 -0.000695284 12 6 0.000052616 -0.000121762 -0.000377404 13 1 0.000016307 -0.000010529 -0.000036927 14 1 -0.000014944 0.000002567 -0.000104254 15 16 0.001287018 0.000072830 0.000164233 16 8 -0.000125292 -0.000252136 -0.000733974 17 8 -0.000101682 0.000542296 0.001387502 18 1 -0.000020191 -0.000078955 -0.000071879 19 1 0.000004422 -0.000009670 -0.000029645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387502 RMS 0.000338761 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015003685 at pt 95 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68405 # 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 -3.172463 0.285661 -0.342736 2 6 0 -2.145117 1.196889 -0.081175 3 6 0 -0.874884 0.733929 0.276407 4 6 0 -0.630252 -0.652429 0.366999 5 6 0 -1.667785 -1.560580 0.113046 6 6 0 -2.933826 -1.089183 -0.242382 7 1 0 -4.159036 0.647102 -0.627872 8 1 0 -2.333673 2.266643 -0.164241 9 1 0 -1.488004 -2.631066 0.189936 10 1 0 -3.737621 -1.796073 -0.445118 11 6 0 0.742289 -1.106249 0.689273 12 6 0 0.278358 1.670425 0.506855 13 1 0 0.636552 1.647700 1.553935 14 1 0 0.879372 -2.198270 0.599994 15 16 0 1.905379 -0.271600 -0.473577 16 8 0 1.355236 1.327893 -0.371443 17 8 0 3.216393 -0.379896 0.159743 18 1 0 1.017004 -0.875194 1.738196 19 1 0 0.059244 2.719791 0.223085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397924 0.000000 3 C 2.421395 1.398460 0.000000 4 C 2.801173 2.432211 1.410688 0.000000 5 C 2.424953 2.805209 2.433136 1.402035 0.000000 6 C 1.399004 2.423669 2.798593 2.422509 1.396926 7 H 1.088701 2.158012 3.407480 3.889841 3.410154 8 H 2.158639 1.089416 2.161353 3.421233 3.894602 9 H 3.410049 3.893397 3.421489 2.163815 1.088198 10 H 2.159514 3.409742 3.888030 3.409280 2.156670 11 C 4.281091 3.772949 2.484343 1.481109 2.519307 12 C 3.814125 2.538355 1.503362 2.498156 3.792354 13 H 4.467786 3.257990 2.179792 2.881701 4.204663 14 H 4.845206 4.597676 3.432188 2.173218 2.670538 15 S 5.110004 4.326310 3.050152 2.698338 3.843579 16 O 4.646195 3.514809 2.397068 2.899851 4.209116 17 O 6.443053 5.593754 4.241787 3.861853 5.025076 18 H 4.819698 4.195550 2.881899 2.154822 3.212313 19 H 4.085227 2.696482 2.195241 3.444994 4.616959 6 7 8 9 10 6 C 0.000000 7 H 2.159729 0.000000 8 H 3.409964 2.483912 0.000000 9 H 2.157476 4.306926 4.982785 0.000000 10 H 1.089441 2.485980 4.307624 2.482193 0.000000 11 C 3.792372 5.369553 4.643967 2.747473 4.672503 12 C 4.300572 4.693108 2.761984 4.660826 5.389893 13 H 4.844056 5.362755 3.486755 4.968105 5.915165 14 H 4.059575 5.915180 5.553662 2.441297 4.750857 15 S 4.913227 6.135549 4.950548 4.185974 5.845364 16 O 4.924932 5.562053 3.812116 4.906375 5.975097 17 O 6.204029 7.488125 6.157302 5.215365 7.122480 18 H 4.424651 5.891269 4.971664 3.428595 5.312375 19 H 4.866560 4.776406 2.466053 5.570166 5.937651 11 12 13 14 15 11 C 0.000000 12 C 2.821068 0.000000 13 H 2.888435 1.106885 0.000000 14 H 1.104206 3.916209 3.969943 0.000000 15 S 1.844353 2.716598 3.066665 2.432551 0.000000 16 O 2.725045 1.431223 2.079870 3.688355 1.694540 17 O 2.632334 3.599493 3.565178 2.993655 1.459993 18 H 1.108645 2.922665 2.558063 1.750707 2.458755 19 H 3.914392 1.108921 1.803837 5.000199 3.583569 16 17 18 19 16 O 0.000000 17 O 2.581203 0.000000 18 H 3.068968 2.752116 0.000000 19 H 1.992595 4.424891 4.017061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454578 0.7050909 0.5791249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903095394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772621933492E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252893 0.000137123 0.000586825 2 6 -0.000093132 0.000023761 0.000307230 3 6 -0.000029741 -0.000067145 -0.000188957 4 6 -0.000042279 -0.000086858 -0.000441976 5 6 -0.000203610 0.000022282 -0.000237334 6 6 -0.000264733 0.000108532 0.000320105 7 1 -0.000011849 0.000013423 0.000090720 8 1 -0.000002760 0.000000838 0.000042623 9 1 -0.000021477 0.000004255 -0.000039113 10 1 -0.000025524 0.000017407 0.000046971 11 6 -0.000024627 -0.000294824 -0.000648958 12 6 0.000058503 -0.000114717 -0.000362542 13 1 0.000017838 -0.000009475 -0.000036791 14 1 -0.000014146 0.000004172 -0.000097697 15 16 0.001200806 0.000049993 0.000173088 16 8 -0.000137261 -0.000259498 -0.000730060 17 8 -0.000139043 0.000534589 0.001313501 18 1 -0.000018934 -0.000074589 -0.000069009 19 1 0.000004860 -0.000009270 -0.000028626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313501 RMS 0.000321140 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015813672 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95333 # 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 -3.177257 0.288294 -0.331587 2 6 0 -2.147065 1.197660 -0.075208 3 6 0 -0.874901 0.732602 0.273090 4 6 0 -0.630859 -0.654067 0.358674 5 6 0 -1.671081 -1.560442 0.108565 6 6 0 -2.939159 -1.087057 -0.236601 7 1 0 -4.165540 0.651438 -0.608476 8 1 0 -2.334981 2.267816 -0.154481 9 1 0 -1.491845 -2.631325 0.181169 10 1 0 -3.745047 -1.792676 -0.435362 11 6 0 0.741405 -1.111749 0.676871 12 6 0 0.279586 1.668340 0.499945 13 1 0 0.640957 1.645678 1.545907 14 1 0 0.876508 -2.203300 0.577952 15 16 0 1.913236 -0.271269 -0.472824 16 8 0 1.353021 1.324298 -0.382068 17 8 0 3.215867 -0.372278 0.179275 18 1 0 1.014074 -0.890943 1.728765 19 1 0 0.060310 2.717740 0.216477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397846 0.000000 3 C 2.421546 1.398567 0.000000 4 C 2.801543 2.432288 1.410579 0.000000 5 C 2.424897 2.804899 2.432904 1.402188 0.000000 6 C 1.399036 2.423508 2.798589 2.422825 1.396873 7 H 1.088689 2.158003 3.407645 3.890204 3.410115 8 H 2.158542 1.089417 2.161372 3.421222 3.894293 9 H 3.409943 3.893093 3.421268 2.163875 1.088204 10 H 2.159535 3.409599 3.888016 3.409558 2.156646 11 C 4.281707 3.773891 2.485381 1.481158 2.518806 12 C 3.813887 2.537907 1.503300 2.498488 3.792534 13 H 4.466121 3.256041 2.179816 2.883724 4.206029 14 H 4.844410 4.597297 3.432186 2.172639 2.669045 15 S 5.123103 4.336116 3.055791 2.703765 3.853220 16 O 4.647501 3.515793 2.396450 2.898000 4.208044 17 O 6.447431 5.593792 4.238390 3.861203 5.029810 18 H 4.816939 4.196353 2.884981 2.153848 3.206763 19 H 4.084657 2.695965 2.195131 3.444854 4.616514 6 7 8 9 10 6 C 0.000000 7 H 2.159784 0.000000 8 H 3.409831 2.483896 0.000000 9 H 2.157316 4.306822 4.982482 0.000000 10 H 1.089431 2.486056 4.307526 2.482008 0.000000 11 C 3.792306 5.370200 4.645078 2.746313 4.672148 12 C 4.300585 4.692742 2.761087 4.661192 5.389907 13 H 4.843800 5.360251 3.483472 4.970323 5.914789 14 H 4.058178 5.914337 5.553467 2.439209 4.749125 15 S 4.926160 6.149903 4.959400 4.194300 5.859373 16 O 4.925302 5.564037 3.813578 4.904840 5.975672 17 O 6.210330 7.493578 6.155761 5.221671 7.130893 18 H 4.419181 5.888126 4.973986 3.421054 5.305261 19 H 4.866064 4.775768 2.465250 5.569824 5.937128 11 12 13 14 15 11 C 0.000000 12 C 2.823735 0.000000 13 H 2.892874 1.106860 0.000000 14 H 1.104319 3.918162 3.975808 0.000000 15 S 1.844287 2.716096 3.060826 2.431394 0.000000 16 O 2.725757 1.431284 2.080242 3.686821 1.693492 17 O 2.630092 3.590083 3.545418 2.997363 1.460234 18 H 1.108866 2.932474 2.570428 1.750878 2.457536 19 H 3.916739 1.108908 1.803844 5.001348 3.583664 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 3.078603 2.741865 0.000000 19 H 1.992746 4.416688 4.027316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522106 0.7036609 0.5779682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1611965124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774257558945E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 -0.000226425 0.000129197 0.000556285 2 6 -0.000080128 0.000024287 0.000309859 3 6 -0.000025353 -0.000061206 -0.000164344 4 6 -0.000036211 -0.000078560 -0.000409526 5 6 -0.000184747 0.000022958 -0.000234819 6 6 -0.000234241 0.000105174 0.000284693 7 1 -0.000009113 0.000012105 0.000085903 8 1 -0.000001811 0.000000302 0.000043085 9 1 -0.000019826 0.000004863 -0.000038815 10 1 -0.000022783 0.000016180 0.000041037 11 6 -0.000020007 -0.000278826 -0.000606250 12 6 0.000062675 -0.000107993 -0.000348176 13 1 0.000018687 -0.000008417 -0.000036467 14 1 -0.000013382 0.000005707 -0.000091630 15 16 0.001119586 0.000031792 0.000180716 16 8 -0.000142743 -0.000263142 -0.000716413 17 8 -0.000171490 0.000525034 0.001239049 18 1 -0.000017856 -0.000070546 -0.000066420 19 1 0.000005169 -0.000008908 -0.000027767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239049 RMS 0.000304107 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016706187 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.22261 # 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 -3.181794 0.290941 -0.320428 2 6 0 -2.148885 1.198458 -0.068903 3 6 0 -0.874845 0.731310 0.270037 4 6 0 -0.631403 -0.655664 0.350512 5 6 0 -1.674204 -1.560268 0.103901 6 6 0 -2.944193 -1.084910 -0.231158 7 1 0 -4.171712 0.655773 -0.589093 8 1 0 -2.336188 2.269013 -0.144151 9 1 0 -1.495506 -2.631541 0.172033 10 1 0 -3.752049 -1.789268 -0.426320 11 6 0 0.740559 -1.117242 0.664616 12 6 0 0.280946 1.666286 0.492946 13 1 0 0.645780 1.643822 1.537680 14 1 0 0.873659 -2.208229 0.556044 15 16 0 1.920920 -0.271053 -0.471991 16 8 0 1.350643 1.320482 -0.393034 17 8 0 3.214874 -0.364390 0.198801 18 1 0 1.011216 -0.906698 1.719360 19 1 0 0.061492 2.715687 0.209688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397767 0.000000 3 C 2.421691 1.398673 0.000000 4 C 2.801913 2.432372 1.410474 0.000000 5 C 2.424842 2.804595 2.432674 1.402340 0.000000 6 C 1.399068 2.423348 2.798581 2.423136 1.396818 7 H 1.088678 2.157993 3.407806 3.890567 3.410076 8 H 2.158446 1.089418 2.161390 3.421216 3.893988 9 H 3.409837 3.892794 3.421051 2.163935 1.088210 10 H 2.159555 3.409456 3.887998 3.409832 2.156622 11 C 4.282306 3.774839 2.486437 1.481214 2.518283 12 C 3.813623 2.537443 1.503237 2.498824 3.792706 13 H 4.464658 3.254168 2.179885 2.885863 4.207640 14 H 4.843630 4.596939 3.432194 2.172076 2.667563 15 S 5.135806 4.345717 3.061314 2.709020 3.862466 16 O 4.648463 3.516625 2.395743 2.895949 4.206586 17 O 6.451079 5.593216 4.234552 3.860272 5.034104 18 H 4.814188 4.197119 2.888050 2.152896 3.201303 19 H 4.084032 2.695434 2.195022 3.444698 4.616018 6 7 8 9 10 6 C 0.000000 7 H 2.159837 0.000000 8 H 3.409699 2.483881 0.000000 9 H 2.157156 4.306718 4.982183 0.000000 10 H 1.089422 2.486129 4.307427 2.481821 0.000000 11 C 3.792210 5.370826 4.646203 2.745127 4.671754 12 C 4.300573 4.692345 2.760175 4.661553 5.389894 13 H 4.843828 5.357950 3.480165 4.972808 5.914753 14 H 4.056788 5.913511 5.553295 2.437129 4.747393 15 S 4.938592 6.163837 4.968137 4.202218 5.872789 16 O 4.925214 5.565670 3.815020 4.902892 5.975711 17 O 6.215957 7.498210 6.153594 5.227654 7.138562 18 H 4.413790 5.884982 4.976236 3.413643 5.298261 19 H 4.865494 4.775072 2.464465 5.569426 5.936517 11 12 13 14 15 11 C 0.000000 12 C 2.826437 0.000000 13 H 2.897361 1.106832 0.000000 14 H 1.104425 3.920096 3.981688 0.000000 15 S 1.844225 2.715493 3.054752 2.430280 0.000000 16 O 2.726413 1.431361 2.080634 3.685114 1.692464 17 O 2.627927 3.580237 3.525019 3.001441 1.460476 18 H 1.109085 2.942385 2.582964 1.751060 2.456344 19 H 3.919112 1.108891 1.803843 5.002452 3.583682 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 3.088325 2.731722 0.000000 19 H 1.992933 4.408040 4.037667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586641 0.7023277 0.5769078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1369702771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775805569610E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 -0.000202435 0.000121088 0.000526556 2 6 -0.000067831 0.000023802 0.000307784 3 6 -0.000021178 -0.000056110 -0.000144384 4 6 -0.000030936 -0.000071391 -0.000380015 5 6 -0.000168470 0.000023382 -0.000229843 6 6 -0.000207705 0.000101422 0.000254714 7 1 -0.000006599 0.000010812 0.000081265 8 1 -0.000000861 -0.000000289 0.000042879 9 1 -0.000018426 0.000005410 -0.000038086 10 1 -0.000020354 0.000015100 0.000036098 11 6 -0.000015880 -0.000263907 -0.000566782 12 6 0.000065196 -0.000101461 -0.000334036 13 1 0.000018955 -0.000007362 -0.000035915 14 1 -0.000012646 0.000007247 -0.000085995 15 16 0.001042973 0.000017912 0.000187132 16 8 -0.000142792 -0.000263206 -0.000694613 17 8 -0.000199428 0.000512890 0.001164393 18 1 -0.000016929 -0.000066779 -0.000064140 19 1 0.000005346 -0.000008560 -0.000027013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164393 RMS 0.000287467 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017708686 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49190 # 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 -3.186093 0.293593 -0.309255 2 6 0 -2.150572 1.199270 -0.062322 3 6 0 -0.874710 0.730041 0.267191 4 6 0 -0.631889 -0.657230 0.342483 5 6 0 -1.677182 -1.560062 0.099091 6 6 0 -2.948969 -1.082749 -0.225991 7 1 0 -4.177573 0.660098 -0.569711 8 1 0 -2.337276 2.270218 -0.133354 9 1 0 -1.499026 -2.631715 0.162599 10 1 0 -3.758692 -1.785852 -0.417863 11 6 0 0.739748 -1.122740 0.652473 12 6 0 0.282420 1.664264 0.485855 13 1 0 0.650921 1.642148 1.529276 14 1 0 0.870823 -2.213066 0.534207 15 16 0 1.928439 -0.270929 -0.471080 16 8 0 1.348167 1.316476 -0.404246 17 8 0 3.213424 -0.356256 0.218292 18 1 0 1.008415 -0.922494 1.709956 19 1 0 0.062770 2.713629 0.202690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397687 0.000000 3 C 2.421831 1.398777 0.000000 4 C 2.802282 2.432459 1.410373 0.000000 5 C 2.424788 2.804294 2.432445 1.402491 0.000000 6 C 1.399099 2.423187 2.798569 2.423445 1.396764 7 H 1.088667 2.157982 3.407962 3.890929 3.410038 8 H 2.158351 1.089419 2.161407 3.421216 3.893687 9 H 3.409732 3.892499 3.420836 2.163995 1.088216 10 H 2.159574 3.409313 3.887977 3.410103 2.156596 11 C 4.282890 3.775793 2.487512 1.481277 2.517743 12 C 3.813334 2.536960 1.503175 2.499170 3.792875 13 H 4.463347 3.252335 2.179987 2.888117 4.209470 14 H 4.842865 4.596598 3.432210 2.171527 2.666096 15 S 5.148137 4.355100 3.066697 2.714110 3.871364 16 O 4.649175 3.517360 2.394977 2.893743 4.204825 17 O 6.454024 5.592035 4.230280 3.859073 5.037994 18 H 4.811442 4.197863 2.891125 2.151963 3.195905 19 H 4.083353 2.694884 2.194915 3.444530 4.615474 6 7 8 9 10 6 C 0.000000 7 H 2.159890 0.000000 8 H 3.409566 2.483866 0.000000 9 H 2.156997 4.306614 4.981888 0.000000 10 H 1.089413 2.486200 4.307328 2.481634 0.000000 11 C 3.792088 5.371433 4.647340 2.743919 4.671327 12 C 4.300544 4.691919 2.759240 4.661918 5.389860 13 H 4.844092 5.355793 3.476798 4.975538 5.914999 14 H 4.055407 5.912699 5.553141 2.435066 4.745667 15 S 4.950578 6.177372 4.976727 4.209795 5.885684 16 O 4.924777 5.567048 3.816477 4.900616 5.975335 17 O 6.220954 7.502051 6.150796 5.233355 7.145546 18 H 4.408453 5.881832 4.978439 3.406319 5.291342 19 H 4.864856 4.774318 2.463688 5.568979 5.935822 11 12 13 14 15 11 C 0.000000 12 C 2.829188 0.000000 13 H 2.901944 1.106801 0.000000 14 H 1.104526 3.922021 3.987630 0.000000 15 S 1.844163 2.714789 3.048498 2.429207 0.000000 16 O 2.727014 1.431451 2.081038 3.683235 1.691461 17 O 2.625849 3.569997 3.504100 3.005882 1.460719 18 H 1.109303 2.952425 2.595734 1.751255 2.455178 19 H 3.921522 1.108871 1.803836 5.003517 3.583612 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.098108 2.721719 0.000000 19 H 1.993151 4.398984 4.048147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648252 0.7010832 0.5759351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170738064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777267786687E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180627 0.000112837 0.000497412 2 6 -0.000056301 0.000022479 0.000301630 3 6 -0.000017370 -0.000051660 -0.000128343 4 6 -0.000026357 -0.000065128 -0.000352958 5 6 -0.000154347 0.000023594 -0.000222674 6 6 -0.000184441 0.000097237 0.000229422 7 1 -0.000004272 0.000009539 0.000076764 8 1 0.000000065 -0.000000903 0.000042092 9 1 -0.000017227 0.000005888 -0.000036975 10 1 -0.000018175 0.000014125 0.000032010 11 6 -0.000012150 -0.000249779 -0.000530109 12 6 0.000066183 -0.000095034 -0.000319885 13 1 0.000018742 -0.000006324 -0.000035114 14 1 -0.000011935 0.000008847 -0.000080725 15 16 0.000970519 0.000007878 0.000192382 16 8 -0.000138409 -0.000259923 -0.000666157 17 8 -0.000223165 0.000497784 0.001089707 18 1 -0.000016131 -0.000063241 -0.000062170 19 1 0.000005399 -0.000008215 -0.000026309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089707 RMS 0.000271079 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018851165 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.76120 # 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 -3.190171 0.296240 -0.298065 2 6 0 -2.152121 1.200083 -0.055523 3 6 0 -0.874493 0.728788 0.264498 4 6 0 -0.632322 -0.658773 0.334560 5 6 0 -1.680040 -1.559829 0.094169 6 6 0 -2.953521 -1.080577 -0.221040 7 1 0 -4.183146 0.664401 -0.550318 8 1 0 -2.338228 2.271417 -0.122186 9 1 0 -1.502440 -2.631851 0.152932 10 1 0 -3.765031 -1.782431 -0.409867 11 6 0 0.738968 -1.128254 0.640404 12 6 0 0.283988 1.662277 0.478665 13 1 0 0.656289 1.640669 1.520714 14 1 0 0.867999 -2.217817 0.512374 15 16 0 1.935803 -0.270878 -0.470091 16 8 0 1.345649 1.312314 -0.415619 17 8 0 3.211528 -0.347902 0.237729 18 1 0 1.005654 -0.938374 1.700524 19 1 0 0.064125 2.711564 0.195456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397608 0.000000 3 C 2.421970 1.398881 0.000000 4 C 2.802651 2.432550 1.410276 0.000000 5 C 2.424734 2.803994 2.432218 1.402641 0.000000 6 C 1.399129 2.423025 2.798555 2.423752 1.396708 7 H 1.088656 2.157971 3.408116 3.891290 3.410000 8 H 2.158255 1.089420 2.161423 3.421219 3.893388 9 H 3.409627 3.892205 3.420623 2.164055 1.088222 10 H 2.159591 3.409168 3.887955 3.410372 2.156569 11 C 4.283461 3.776753 2.488607 1.481347 2.517186 12 C 3.813024 2.536456 1.503113 2.499533 3.793047 13 H 4.462141 3.250509 2.180115 2.890487 4.211491 14 H 4.842111 4.596268 3.432230 2.170991 2.664647 15 S 5.160119 4.364255 3.071924 2.719043 3.879962 16 O 4.649719 3.518048 2.394179 2.891422 4.202842 17 O 6.456295 5.590258 4.225582 3.857616 5.041509 18 H 4.808698 4.198600 2.894227 2.151047 3.190538 19 H 4.082621 2.694311 2.194806 3.444351 4.614885 6 7 8 9 10 6 C 0.000000 7 H 2.159942 0.000000 8 H 3.409432 2.483852 0.000000 9 H 2.156837 4.306509 4.981594 0.000000 10 H 1.089404 2.486269 4.307227 2.481446 0.000000 11 C 3.791943 5.372023 4.648488 2.742689 4.670869 12 C 4.300501 4.691465 2.758277 4.662292 5.389810 13 H 4.844546 5.353728 3.473341 4.978491 5.915474 14 H 4.054038 5.911900 5.552998 2.433023 4.743949 15 S 4.962170 6.190535 4.985143 4.217092 5.898129 16 O 4.924089 5.568258 3.817974 4.898092 5.974657 17 O 6.225361 7.505130 6.147370 5.238808 7.151896 18 H 4.403147 5.878675 4.980620 3.399036 5.284469 19 H 4.864154 4.773507 2.462910 5.568485 5.935052 11 12 13 14 15 11 C 0.000000 12 C 2.832001 0.000000 13 H 2.906668 1.106771 0.000000 14 H 1.104622 3.923944 3.993681 0.000000 15 S 1.844101 2.713986 3.042117 2.428171 0.000000 16 O 2.727566 1.431551 2.081446 3.681189 1.690488 17 O 2.623862 3.559404 3.482773 3.010672 1.460964 18 H 1.109518 2.962622 2.608803 1.751464 2.454037 19 H 3.923976 1.108850 1.803824 5.004543 3.583447 16 17 18 19 16 O 0.000000 17 O 2.581605 0.000000 18 H 3.107934 2.711882 0.000000 19 H 1.993392 4.389562 4.058787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706997 0.6999200 0.5750418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009716750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778645254561E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160733 0.000104481 0.000468665 2 6 -0.000045571 0.000020495 0.000292007 3 6 -0.000014042 -0.000047689 -0.000115522 4 6 -0.000022391 -0.000059590 -0.000327912 5 6 -0.000141987 0.000023628 -0.000213592 6 6 -0.000163874 0.000092626 0.000208071 7 1 -0.000002105 0.000008283 0.000072361 8 1 0.000000951 -0.000001518 0.000040803 9 1 -0.000016187 0.000006295 -0.000035531 10 1 -0.000016195 0.000013218 0.000028641 11 6 -0.000008731 -0.000236205 -0.000495773 12 6 0.000065800 -0.000088662 -0.000305523 13 1 0.000018138 -0.000005315 -0.000034064 14 1 -0.000011243 0.000010547 -0.000075746 15 16 0.000901789 0.000001143 0.000196539 16 8 -0.000130542 -0.000253602 -0.000632429 17 8 -0.000242973 0.000479610 0.001015122 18 1 -0.000015441 -0.000059880 -0.000060505 19 1 0.000005337 -0.000007864 -0.000025610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015122 RMS 0.000254849 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020168120 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03050 # 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 -3.194044 0.298872 -0.286852 2 6 0 -2.153532 1.200887 -0.048556 3 6 0 -0.874193 0.727541 0.261908 4 6 0 -0.632707 -0.660298 0.326714 5 6 0 -1.682799 -1.559574 0.089164 6 6 0 -2.957883 -1.078402 -0.216247 7 1 0 -4.188447 0.668674 -0.530900 8 1 0 -2.339033 2.272597 -0.110734 9 1 0 -1.505777 -2.631952 0.143094 10 1 0 -3.771117 -1.779008 -0.402215 11 6 0 0.738215 -1.133792 0.628370 12 6 0 0.285634 1.660328 0.471371 13 1 0 0.661805 1.639398 1.512013 14 1 0 0.865185 -2.222486 0.490475 15 16 0 1.943025 -0.270879 -0.469025 16 8 0 1.343138 1.308027 -0.427079 17 8 0 3.209195 -0.339357 0.257099 18 1 0 1.002921 -0.954377 1.691031 19 1 0 0.065538 2.709490 0.187968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397527 0.000000 3 C 2.422108 1.398983 0.000000 4 C 2.803020 2.432642 1.410182 0.000000 5 C 2.424680 2.803694 2.431991 1.402791 0.000000 6 C 1.399157 2.422862 2.798540 2.424059 1.396653 7 H 1.088646 2.157959 3.408268 3.891653 3.409962 8 H 2.158159 1.089421 2.161438 3.421225 3.893088 9 H 3.409521 3.891911 3.420411 2.164114 1.088228 10 H 2.159608 3.409022 3.887932 3.410640 2.156542 11 C 4.284019 3.777718 2.489722 1.481424 2.516613 12 C 3.812693 2.535930 1.503052 2.499916 3.793228 13 H 4.460998 3.248660 2.180260 2.892973 4.213678 14 H 4.841366 4.595943 3.432250 2.170467 2.663217 15 S 5.171777 4.373175 3.076982 2.723828 3.888304 16 O 4.650170 3.518730 2.393371 2.889026 4.200707 17 O 6.457917 5.587899 4.220468 3.855912 5.044674 18 H 4.805952 4.199347 2.897377 2.150144 3.185174 19 H 4.081839 2.693714 2.194694 3.444164 4.614255 6 7 8 9 10 6 C 0.000000 7 H 2.159993 0.000000 8 H 3.409296 2.483836 0.000000 9 H 2.156677 4.306404 4.981299 0.000000 10 H 1.089396 2.486337 4.307125 2.481257 0.000000 11 C 3.791778 5.372596 4.649647 2.741437 4.670383 12 C 4.300448 4.690984 2.757281 4.662680 5.389750 13 H 4.845147 5.351705 3.469766 4.981644 5.916127 14 H 4.052681 5.911109 5.552858 2.431007 4.742242 15 S 4.973417 6.203349 4.993361 4.224168 5.910188 16 O 4.923238 5.569380 3.819536 4.895391 5.973777 17 O 6.229212 7.507475 6.143325 5.244039 7.157656 18 H 4.397846 5.875506 4.982807 3.391745 5.277606 19 H 4.863392 4.772640 2.462125 5.567949 5.934210 11 12 13 14 15 11 C 0.000000 12 C 2.834887 0.000000 13 H 2.911571 1.106742 0.000000 14 H 1.104713 3.925874 3.999881 0.000000 15 S 1.844034 2.713088 3.035654 2.427169 0.000000 16 O 2.728074 1.431658 2.081850 3.678977 1.689546 17 O 2.621967 3.548501 3.461138 3.015795 1.461209 18 H 1.109733 2.973003 2.622227 1.751687 2.452918 19 H 3.926483 1.108829 1.803810 5.005530 3.583182 16 17 18 19 16 O 0.000000 17 O 2.581500 0.000000 18 H 3.117789 2.702231 0.000000 19 H 1.993651 4.379821 4.069620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762918 0.6988309 0.5742202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881640513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779938515706E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142515 0.000096098 0.000440148 2 6 -0.000035688 0.000018010 0.000279475 3 6 -0.000011235 -0.000044069 -0.000105269 4 6 -0.000018948 -0.000054596 -0.000304462 5 6 -0.000131087 0.000023505 -0.000202887 6 6 -0.000145472 0.000087587 0.000189986 7 1 -0.000000075 0.000007046 0.000068021 8 1 0.000001776 -0.000002114 0.000039105 9 1 -0.000015269 0.000006629 -0.000033810 10 1 -0.000014376 0.000012355 0.000025854 11 6 -0.000005570 -0.000222989 -0.000463321 12 6 0.000064216 -0.000082320 -0.000290793 13 1 0.000017229 -0.000004348 -0.000032777 14 1 -0.000010569 0.000012374 -0.000070986 15 16 0.000836343 -0.000002854 0.000199629 16 8 -0.000120062 -0.000244599 -0.000594693 17 8 -0.000259035 0.000458441 0.000940783 18 1 -0.000014840 -0.000056649 -0.000059128 19 1 0.000005177 -0.000007506 -0.000024874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940783 RMS 0.000238726 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021696039 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29980 # 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 -3.197727 0.301482 -0.275614 2 6 0 -2.154803 1.201673 -0.041470 3 6 0 -0.873809 0.726295 0.259378 4 6 0 -0.633046 -0.661811 0.318921 5 6 0 -1.685479 -1.559301 0.084107 6 6 0 -2.962080 -1.076228 -0.211558 7 1 0 -4.193495 0.672906 -0.511446 8 1 0 -2.339683 2.273746 -0.099076 9 1 0 -1.509063 -2.632020 0.133142 10 1 0 -3.776992 -1.775589 -0.394800 11 6 0 0.737486 -1.139363 0.616333 12 6 0 0.287340 1.658419 0.463971 13 1 0 0.667395 1.638342 1.503190 14 1 0 0.862380 -2.227073 0.468439 15 16 0 1.950114 -0.270913 -0.467883 16 8 0 1.340679 1.303646 -0.438565 17 8 0 3.206433 -0.330654 0.276394 18 1 0 1.000204 -0.970543 1.681443 19 1 0 0.066988 2.707409 0.180210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397446 0.000000 3 C 2.422246 1.399085 0.000000 4 C 2.803390 2.432735 1.410090 0.000000 5 C 2.424625 2.803392 2.431764 1.402940 0.000000 6 C 1.399185 2.422696 2.798525 2.424365 1.396598 7 H 1.088635 2.157947 3.408421 3.892015 3.409923 8 H 2.158062 1.089422 2.161453 3.421232 3.892787 9 H 3.409414 3.891615 3.420200 2.164173 1.088234 10 H 2.159624 3.408874 3.887910 3.410908 2.156515 11 C 4.284566 3.778689 2.490858 1.481509 2.516023 12 C 3.812343 2.535380 1.502991 2.500324 3.793420 13 H 4.459877 3.246761 2.180415 2.895573 4.216009 14 H 4.840627 4.595617 3.432265 2.169953 2.661807 15 S 5.183134 4.381858 3.081862 2.728475 3.896431 16 O 4.650594 3.519444 2.392576 2.886589 4.198486 17 O 6.458914 5.584972 4.214951 3.853968 5.047509 18 H 4.803202 4.200121 2.900596 2.149253 3.179782 19 H 4.081008 2.693091 2.194579 3.443970 4.613587 6 7 8 9 10 6 C 0.000000 7 H 2.160043 0.000000 8 H 3.409158 2.483819 0.000000 9 H 2.156516 4.306298 4.981004 0.000000 10 H 1.089388 2.486405 4.307020 2.481068 0.000000 11 C 3.791593 5.373154 4.650817 2.740162 4.669870 12 C 4.300391 4.690475 2.756248 4.663087 5.389684 13 H 4.845858 5.349680 3.466052 4.984977 5.916913 14 H 4.051337 5.910323 5.552716 2.429022 4.740547 15 S 4.984364 6.215837 5.001367 4.231072 5.921920 16 O 4.922303 5.570479 3.821180 4.892581 5.972785 17 O 6.232537 7.509112 6.138671 5.249067 7.162860 18 H 4.392529 5.872325 4.985028 3.384400 5.270720 19 H 4.862576 4.771720 2.461328 5.567374 5.933303 11 12 13 14 15 11 C 0.000000 12 C 2.837857 0.000000 13 H 2.916688 1.106716 0.000000 14 H 1.104800 3.927816 4.006265 0.000000 15 S 1.843962 2.712101 3.029150 2.426197 0.000000 16 O 2.728543 1.431768 2.082246 3.676602 1.688640 17 O 2.620165 3.537330 3.439286 3.021236 1.461456 18 H 1.109946 2.983598 2.636060 1.751925 2.451819 19 H 3.929048 1.108808 1.803793 5.006479 3.582818 16 17 18 19 16 O 0.000000 17 O 2.581306 0.000000 18 H 3.127666 2.692780 0.000000 19 H 1.993921 4.369804 4.080676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816038 0.6978099 0.5734634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781935748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781147833192E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125778 0.000087731 0.000411730 2 6 -0.000026628 0.000015175 0.000264606 3 6 -0.000009011 -0.000040679 -0.000097003 4 6 -0.000015960 -0.000050036 -0.000282258 5 6 -0.000121326 0.000023255 -0.000190855 6 6 -0.000128843 0.000082174 0.000174497 7 1 0.000001829 0.000005831 0.000063724 8 1 0.000002531 -0.000002676 0.000037063 9 1 -0.000014442 0.000006892 -0.000031852 10 1 -0.000012681 0.000011515 0.000023544 11 6 -0.000002625 -0.000209986 -0.000432310 12 6 0.000061625 -0.000076007 -0.000275577 13 1 0.000016094 -0.000003434 -0.000031278 14 1 -0.000009911 0.000014348 -0.000066375 15 16 0.000773782 -0.000004645 0.000201652 16 8 -0.000107773 -0.000233305 -0.000554067 17 8 -0.000271507 0.000434487 0.000866850 18 1 -0.000014310 -0.000053502 -0.000058020 19 1 0.000004935 -0.000007140 -0.000024071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866850 RMS 0.000222687 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023481527 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.56910 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201232 0.304062 -0.264344 2 6 0 -2.155936 1.202432 -0.034304 3 6 0 -0.873343 0.725046 0.256868 4 6 0 -0.633344 -0.663317 0.311159 5 6 0 -1.688096 -1.559014 0.079025 6 6 0 -2.966136 -1.074062 -0.206926 7 1 0 -4.198303 0.677089 -0.491947 8 1 0 -2.340173 2.274856 -0.087284 9 1 0 -1.512319 -2.632058 0.123129 10 1 0 -3.782693 -1.772179 -0.387524 11 6 0 0.736780 -1.144972 0.604257 12 6 0 0.289092 1.656554 0.456462 13 1 0 0.672999 1.637508 1.494260 14 1 0 0.859582 -2.231576 0.446201 15 16 0 1.957083 -0.270962 -0.466665 16 8 0 1.338308 1.299199 -0.450026 17 8 0 3.203249 -0.321826 0.295609 18 1 0 0.997494 -0.986911 1.671729 19 1 0 0.068460 2.705320 0.172172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397365 0.000000 3 C 2.422387 1.399187 0.000000 4 C 2.803760 2.432827 1.409999 0.000000 5 C 2.424568 2.803087 2.431539 1.403090 0.000000 6 C 1.399211 2.422528 2.798513 2.424673 1.396543 7 H 1.088625 2.157935 3.408575 3.892377 3.409883 8 H 2.157963 1.089424 2.161467 3.421239 3.892482 9 H 3.409305 3.891316 3.419989 2.164231 1.088241 10 H 2.159640 3.408725 3.887890 3.411177 2.156488 11 C 4.285103 3.779666 2.492016 1.481600 2.515417 12 C 3.811976 2.534806 1.502931 2.500761 3.793627 13 H 4.458748 3.244791 2.180573 2.898285 4.218460 14 H 4.839891 4.595285 3.432272 2.169448 2.660418 15 S 5.194208 4.390302 3.086558 2.732996 3.904380 16 O 4.651043 3.520218 2.391809 2.884144 4.196236 17 O 6.459308 5.581493 4.209043 3.851792 5.050029 18 H 4.800446 4.200939 2.903904 2.148371 3.174335 19 H 4.080131 2.692442 2.194459 3.443771 4.612885 6 7 8 9 10 6 C 0.000000 7 H 2.160094 0.000000 8 H 3.409017 2.483799 0.000000 9 H 2.156356 4.306191 4.980705 0.000000 10 H 1.089380 2.486473 4.306913 2.480878 0.000000 11 C 3.791389 5.373697 4.651999 2.738860 4.669331 12 C 4.300332 4.689941 2.755175 4.663517 5.389615 13 H 4.846642 5.347617 3.462181 4.988468 5.917792 14 H 4.050004 5.909540 5.552564 2.427072 4.738867 15 S 4.995049 6.228019 5.009144 4.237851 5.933375 16 O 4.921352 5.571611 3.822919 4.889720 5.971760 17 O 6.235359 7.510063 6.133423 5.253904 7.167536 18 H 4.387174 5.869131 4.987310 3.376957 5.263777 19 H 4.861709 4.770748 2.460514 5.566765 5.932338 11 12 13 14 15 11 C 0.000000 12 C 2.840919 0.000000 13 H 2.922049 1.106694 0.000000 14 H 1.104884 3.929774 4.012861 0.000000 15 S 1.843884 2.711029 3.022641 2.425250 0.000000 16 O 2.728978 1.431880 2.082628 3.674067 1.687769 17 O 2.618454 3.525929 3.417297 3.026978 1.461704 18 H 1.110158 2.994430 2.650352 1.752179 2.450739 19 H 3.931679 1.108787 1.803775 5.007385 3.582355 16 17 18 19 16 O 0.000000 17 O 2.581026 0.000000 18 H 3.137562 2.683542 0.000000 19 H 1.994197 4.359558 4.091985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866360 0.6968516 0.5727651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706490705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782273362667E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110348 0.000079453 0.000383339 2 6 -0.000018410 0.000012127 0.000247890 3 6 -0.000007373 -0.000037436 -0.000090187 4 6 -0.000013356 -0.000045803 -0.000260995 5 6 -0.000112470 0.000022898 -0.000177765 6 6 -0.000113637 0.000076432 0.000161025 7 1 0.000003619 0.000004644 0.000059444 8 1 0.000003207 -0.000003194 0.000034752 9 1 -0.000013680 0.000007085 -0.000029715 10 1 -0.000011080 0.000010692 0.000021604 11 6 0.000000154 -0.000197073 -0.000402380 12 6 0.000058217 -0.000069735 -0.000259814 13 1 0.000014798 -0.000002584 -0.000029597 14 1 -0.000009266 0.000016478 -0.000061852 15 16 0.000713790 -0.000004754 0.000202678 16 8 -0.000094379 -0.000220127 -0.000511544 17 8 -0.000280576 0.000408064 0.000793447 18 1 -0.000013838 -0.000050399 -0.000057155 19 1 0.000004629 -0.000006767 -0.000023174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793447 RMS 0.000206740 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025588452 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.83840 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.204568 0.306604 -0.253042 2 6 0 -2.156931 1.203158 -0.027096 3 6 0 -0.872795 0.723790 0.254346 4 6 0 -0.633606 -0.664817 0.303410 5 6 0 -1.690663 -1.558716 0.073943 6 6 0 -2.970070 -1.071909 -0.202306 7 1 0 -4.202882 0.681215 -0.472397 8 1 0 -2.340497 2.275919 -0.075421 9 1 0 -1.515562 -2.632069 0.113102 10 1 0 -3.788248 -1.768783 -0.380302 11 6 0 0.736093 -1.150625 0.592108 12 6 0 0.290876 1.654737 0.448844 13 1 0 0.678564 1.636902 1.485237 14 1 0 0.856792 -2.235991 0.423696 15 16 0 1.963940 -0.271013 -0.465371 16 8 0 1.336057 1.294713 -0.461418 17 8 0 3.199648 -0.312904 0.314741 18 1 0 0.994784 -1.003515 1.661855 19 1 0 0.069936 2.703226 0.163849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.422530 1.399289 0.000000 4 C 2.804131 2.432917 1.409910 0.000000 5 C 2.424510 2.802777 2.431313 1.403240 0.000000 6 C 1.399236 2.422358 2.798504 2.424982 1.396487 7 H 1.088614 2.157923 3.408731 3.892739 3.409842 8 H 2.157862 1.089425 2.161481 3.421245 3.892174 9 H 3.409194 3.891012 3.419779 2.164289 1.088247 10 H 2.159655 3.408574 3.887873 3.411447 2.156461 11 C 4.285628 3.780648 2.493198 1.481698 2.514792 12 C 3.811592 2.534206 1.502872 2.501229 3.793854 13 H 4.457580 3.242733 2.180729 2.901105 4.221014 14 H 4.839154 4.594941 3.432266 2.168949 2.659052 15 S 5.205017 4.398505 3.091066 2.737398 3.912182 16 O 4.651565 3.521077 2.391087 2.881716 4.194008 17 O 6.459115 5.577476 4.202758 3.849390 5.052245 18 H 4.797687 4.201817 2.907320 2.147496 3.168807 19 H 4.079212 2.691766 2.194334 3.443568 4.612151 6 7 8 9 10 6 C 0.000000 7 H 2.160143 0.000000 8 H 3.408872 2.483777 0.000000 9 H 2.156195 4.306083 4.980402 0.000000 10 H 1.089372 2.486543 4.306803 2.480687 0.000000 11 C 3.791165 5.374224 4.653193 2.737531 4.668764 12 C 4.300274 4.689381 2.754059 4.663974 5.389547 13 H 4.847472 5.345482 3.458138 4.992099 5.918727 14 H 4.048683 5.908754 5.552396 2.425162 4.737203 15 S 5.005506 6.239911 5.016682 4.244544 5.944596 16 O 4.920443 5.572822 3.824762 4.886862 5.970769 17 O 6.237696 7.510348 6.127596 5.258555 7.171705 18 H 4.381762 5.865925 4.989680 3.369371 5.256750 19 H 4.860797 4.769729 2.459680 5.566126 5.931319 11 12 13 14 15 11 C 0.000000 12 C 2.844082 0.000000 13 H 2.927677 1.106676 0.000000 14 H 1.104966 3.931750 4.019693 0.000000 15 S 1.843797 2.709879 3.016157 2.424326 0.000000 16 O 2.729386 1.431991 2.082992 3.671374 1.686935 17 O 2.616833 3.514335 3.395242 3.033003 1.461952 18 H 1.110369 3.005526 2.665143 1.752448 2.449676 19 H 3.934379 1.108768 1.803758 5.008246 3.581796 16 17 18 19 16 O 0.000000 17 O 2.580664 0.000000 18 H 3.147476 2.674525 0.000000 19 H 1.994475 4.349127 4.103571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913869 0.6959516 0.5721200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651683515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783315280198E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096097 0.000071309 0.000354915 2 6 -0.000011022 0.000008983 0.000229824 3 6 -0.000006311 -0.000034259 -0.000084389 4 6 -0.000011078 -0.000041850 -0.000240408 5 6 -0.000104280 0.000022466 -0.000163890 6 6 -0.000099598 0.000070442 0.000149053 7 1 0.000005304 0.000003491 0.000055163 8 1 0.000003799 -0.000003658 0.000032235 9 1 -0.000012960 0.000007212 -0.000027444 10 1 -0.000009551 0.000009875 0.000019941 11 6 0.000002789 -0.000184155 -0.000373200 12 6 0.000054179 -0.000063536 -0.000243480 13 1 0.000013398 -0.000001807 -0.000027770 14 1 -0.000008632 0.000018769 -0.000057357 15 16 0.000656048 -0.000003676 0.000202705 16 8 -0.000080500 -0.000205462 -0.000467969 17 8 -0.000286350 0.000379557 0.000720752 18 1 -0.000013412 -0.000047311 -0.000056512 19 1 0.000004275 -0.000006390 -0.000022170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720752 RMS 0.000190906 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028097578 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.10770 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207745 0.309104 -0.241706 2 6 0 -2.157791 1.203846 -0.019878 3 6 0 -0.872168 0.722524 0.251784 4 6 0 -0.633832 -0.666314 0.295657 5 6 0 -1.693191 -1.558411 0.068885 6 6 0 -2.973897 -1.069774 -0.197662 7 1 0 -4.207242 0.685276 -0.452793 8 1 0 -2.340654 2.276929 -0.063541 9 1 0 -1.518805 -2.632056 0.103107 10 1 0 -3.793679 -1.765409 -0.373057 11 6 0 0.735425 -1.156324 0.579854 12 6 0 0.292680 1.652971 0.441116 13 1 0 0.684045 1.636527 1.476136 14 1 0 0.854008 -2.240310 0.400867 15 16 0 1.970695 -0.271049 -0.464000 16 8 0 1.333949 1.290213 -0.472706 17 8 0 3.195636 -0.303921 0.333789 18 1 0 0.992068 -1.020388 1.651788 19 1 0 0.071401 2.701129 0.155237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397202 0.000000 3 C 2.422678 1.399392 0.000000 4 C 2.804501 2.433004 1.409822 0.000000 5 C 2.424448 2.802461 2.431089 1.403390 0.000000 6 C 1.399260 2.422186 2.798499 2.425293 1.396431 7 H 1.088604 2.157911 3.408890 3.893100 3.409799 8 H 2.157759 1.089428 2.161494 3.421248 3.891860 9 H 3.409081 3.890703 3.419568 2.164346 1.088254 10 H 2.159670 3.408422 3.887861 3.411719 2.156435 11 C 4.286143 3.781636 2.494404 1.481803 2.514148 12 C 3.811194 2.533582 1.502814 2.501732 3.794102 13 H 4.456350 3.240571 2.180880 2.904033 4.223652 14 H 4.838413 4.594580 3.432242 2.168456 2.657710 15 S 5.215576 4.406467 3.095384 2.741692 3.919863 16 O 4.652196 3.522039 2.390421 2.879330 4.191845 17 O 6.458350 5.572937 4.196111 3.846766 5.054162 18 H 4.794924 4.202772 2.910864 2.146628 3.163174 19 H 4.078253 2.691063 2.194202 3.443362 4.611390 6 7 8 9 10 6 C 0.000000 7 H 2.160193 0.000000 8 H 3.408725 2.483752 0.000000 9 H 2.156033 4.305974 4.980094 0.000000 10 H 1.089364 2.486614 4.306690 2.480496 0.000000 11 C 3.790922 5.374737 4.654400 2.736170 4.668169 12 C 4.300221 4.688795 2.752898 4.664459 5.389483 13 H 4.848320 5.343251 3.453914 4.995854 5.919687 14 H 4.047375 5.907964 5.552205 2.423297 4.735555 15 S 5.015763 6.251527 5.023971 4.251185 5.955618 16 O 4.919627 5.574150 3.826713 4.884052 5.969869 17 O 6.239560 7.509982 6.121206 5.263020 7.175382 18 H 4.376275 5.862711 4.992163 3.361602 5.249613 19 H 4.859844 4.768663 2.458825 5.565459 5.930253 11 12 13 14 15 11 C 0.000000 12 C 2.847351 0.000000 13 H 2.933594 1.106663 0.000000 14 H 1.105045 3.933744 4.026779 0.000000 15 S 1.843701 2.708657 3.009725 2.423421 0.000000 16 O 2.729772 1.432098 2.083337 3.668524 1.686138 17 O 2.615297 3.502585 3.373186 3.039297 1.462201 18 H 1.110580 3.016905 2.680472 1.752733 2.448628 19 H 3.937152 1.108750 1.803742 5.009054 3.581148 16 17 18 19 16 O 0.000000 17 O 2.580228 0.000000 18 H 3.157410 2.665738 0.000000 19 H 1.994749 4.338555 4.115457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958531 0.6951061 0.5715237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614368606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784273871401E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082892 0.000063407 0.000326459 2 6 -0.000004482 0.000005832 0.000210818 3 6 -0.000005786 -0.000031129 -0.000079213 4 6 -0.000009087 -0.000038076 -0.000220325 5 6 -0.000096636 0.000021961 -0.000149499 6 6 -0.000086478 0.000064246 0.000138116 7 1 0.000006876 0.000002378 0.000050889 8 1 0.000004300 -0.000004063 0.000029567 9 1 -0.000012266 0.000007278 -0.000025075 10 1 -0.000008080 0.000009063 0.000018475 11 6 0.000005342 -0.000171225 -0.000344478 12 6 0.000049652 -0.000057429 -0.000226561 13 1 0.000011952 -0.000001110 -0.000025825 14 1 -0.000008017 0.000021219 -0.000052846 15 16 0.000600374 -0.000001788 0.000201823 16 8 -0.000066634 -0.000189747 -0.000424094 17 8 -0.000289009 0.000349389 0.000648883 18 1 -0.000013023 -0.000044194 -0.000056064 19 1 0.000003893 -0.000006013 -0.000021051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648883 RMS 0.000175227 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031113217 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.37700 # 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 -3.210768 0.311554 -0.230336 2 6 0 -2.158516 1.204491 -0.012680 3 6 0 -0.871463 0.721247 0.249159 4 6 0 -0.634027 -0.667807 0.287889 5 6 0 -1.695688 -1.558101 0.063872 6 6 0 -2.977628 -1.067664 -0.192960 7 1 0 -4.211388 0.689265 -0.433136 8 1 0 -2.340643 2.277881 -0.051696 9 1 0 -1.522057 -2.632021 0.093185 10 1 0 -3.799005 -1.762063 -0.365725 11 6 0 0.734773 -1.162069 0.567468 12 6 0 0.294494 1.651260 0.433280 13 1 0 0.689407 1.636387 1.466968 14 1 0 0.851229 -2.244523 0.377659 15 16 0 1.977353 -0.271061 -0.462554 16 8 0 1.332007 1.285723 -0.483862 17 8 0 3.191218 -0.294909 0.352752 18 1 0 0.989345 -1.037559 1.641499 19 1 0 0.072842 2.699032 0.146337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397120 0.000000 3 C 2.422831 1.399496 0.000000 4 C 2.804871 2.433086 1.409733 0.000000 5 C 2.424383 2.802139 2.430865 1.403542 0.000000 6 C 1.399283 2.422010 2.798500 2.425607 1.396374 7 H 1.088593 2.157898 3.409054 3.893461 3.409753 8 H 2.157654 1.089431 2.161507 3.421248 3.891539 9 H 3.408965 3.890387 3.419357 2.164404 1.088261 10 H 2.159686 3.408268 3.887854 3.411993 2.156408 11 C 4.286648 3.782631 2.495635 1.481915 2.513482 12 C 3.810781 2.532931 1.502757 2.502271 3.794375 13 H 4.455040 3.238295 2.181022 2.907063 4.226359 14 H 4.837665 4.594195 3.432196 2.167966 2.656393 15 S 5.225894 4.414188 3.099511 2.745884 3.927446 16 O 4.652965 3.523118 2.389819 2.877007 4.189784 17 O 6.457027 5.567889 4.189114 3.843924 5.055784 18 H 4.792162 4.203822 2.914552 2.145766 3.157416 19 H 4.077257 2.690334 2.194065 3.443154 4.610605 6 7 8 9 10 6 C 0.000000 7 H 2.160243 0.000000 8 H 3.408574 2.483724 0.000000 9 H 2.155871 4.305863 4.979780 0.000000 10 H 1.089357 2.486688 4.306575 2.480305 0.000000 11 C 3.790658 5.375236 4.655621 2.734774 4.667546 12 C 4.300175 4.688185 2.751691 4.664977 5.389426 13 H 4.849164 5.340901 3.449501 4.999716 5.920648 14 H 4.046078 5.907165 5.551985 2.421481 4.733927 15 S 5.025843 6.262876 5.031004 4.257799 5.966471 16 O 4.918944 5.575623 3.828774 4.881331 5.969108 17 O 6.240962 7.508980 6.114271 5.267298 7.178577 18 H 4.370700 5.859493 4.994784 3.353614 5.242342 19 H 4.858857 4.767555 2.457946 5.564769 5.929147 11 12 13 14 15 11 C 0.000000 12 C 2.850732 0.000000 13 H 2.939816 1.106656 0.000000 14 H 1.105122 3.935755 4.034135 0.000000 15 S 1.843596 2.707370 3.003368 2.422533 0.000000 16 O 2.730141 1.432201 2.083659 3.665515 1.685379 17 O 2.613845 3.490711 3.351185 3.045843 1.462449 18 H 1.110789 3.028589 2.696370 1.753034 2.447594 19 H 3.940001 1.108735 1.803727 5.009804 3.580414 16 17 18 19 16 O 0.000000 17 O 2.579725 0.000000 18 H 3.167367 2.657186 0.000000 19 H 1.995016 4.327881 4.127662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000304 0.6943122 0.5709721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591857333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785149592930E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070668 0.000055771 0.000297998 2 6 0.000001231 0.000002760 0.000191238 3 6 -0.000005754 -0.000027994 -0.000074336 4 6 -0.000007337 -0.000034481 -0.000200574 5 6 -0.000089375 0.000021411 -0.000134810 6 6 -0.000074132 0.000057936 0.000127830 7 1 0.000008345 0.000001314 0.000046615 8 1 0.000004710 -0.000004408 0.000026822 9 1 -0.000011583 0.000007293 -0.000022654 10 1 -0.000006645 0.000008262 0.000017129 11 6 0.000007783 -0.000158243 -0.000315990 12 6 0.000044810 -0.000051460 -0.000209136 13 1 0.000010491 -0.000000502 -0.000023803 14 1 -0.000007413 0.000023831 -0.000048265 15 16 0.000546608 0.000000460 0.000199993 16 8 -0.000053223 -0.000173297 -0.000380488 17 8 -0.000288679 0.000318019 0.000578042 18 1 -0.000012666 -0.000041028 -0.000055800 19 1 0.000003497 -0.000005643 -0.000019811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578042 RMS 0.000159748 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034778581 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.64631 # 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 -3.213641 0.313950 -0.218934 2 6 0 -2.159109 1.205091 -0.005525 3 6 0 -0.870684 0.719959 0.246453 4 6 0 -0.634191 -0.669298 0.280097 5 6 0 -1.698160 -1.557789 0.058925 6 6 0 -2.981272 -1.065583 -0.188173 7 1 0 -4.215325 0.693175 -0.413432 8 1 0 -2.340466 2.278773 -0.039927 9 1 0 -1.525326 -2.631967 0.083373 10 1 0 -3.804236 -1.758753 -0.358251 11 6 0 0.734138 -1.167862 0.554925 12 6 0 0.296308 1.649607 0.425339 13 1 0 0.694619 1.636485 1.457745 14 1 0 0.848456 -2.248619 0.354027 15 16 0 1.983922 -0.271037 -0.461031 16 8 0 1.330247 1.281262 -0.494863 17 8 0 3.186395 -0.285898 0.371627 18 1 0 0.986612 -1.055051 1.630958 19 1 0 0.074247 2.696938 0.137152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397037 0.000000 3 C 2.422989 1.399602 0.000000 4 C 2.805240 2.433164 1.409644 0.000000 5 C 2.424314 2.801809 2.430642 1.403696 0.000000 6 C 1.399305 2.421832 2.798507 2.425924 1.396316 7 H 1.088582 2.157886 3.409221 3.893820 3.409704 8 H 2.157546 1.089434 2.161520 3.421243 3.891212 9 H 3.408845 3.890064 3.419146 2.164461 1.088268 10 H 2.159702 3.408112 3.887854 3.412270 2.156382 11 C 4.287142 3.783634 2.496893 1.482033 2.512794 12 C 3.810356 2.532254 1.502703 2.502847 3.794674 13 H 4.453633 3.235896 2.181151 2.910193 4.229122 14 H 4.836908 4.593782 3.432123 2.167478 2.655105 15 S 5.235979 4.421667 3.103447 2.749981 3.934947 16 O 4.653896 3.524324 2.389290 2.874763 4.187856 17 O 6.455157 5.562347 4.181783 3.840866 5.057110 18 H 4.789405 4.204983 2.918401 2.144909 3.151513 19 H 4.076229 2.689581 2.193921 3.442944 4.609799 6 7 8 9 10 6 C 0.000000 7 H 2.160292 0.000000 8 H 3.408420 2.483691 0.000000 9 H 2.155707 4.305750 4.979460 0.000000 10 H 1.089349 2.486763 4.306457 2.480114 0.000000 11 C 3.790372 5.375719 4.656858 2.733339 4.666892 12 C 4.300137 4.687551 2.750436 4.665530 5.389378 13 H 4.849988 5.338416 3.444894 5.003672 5.921586 14 H 4.044795 5.906354 5.551728 2.419721 4.732320 15 S 5.035762 6.273965 5.037775 4.264409 5.977176 16 O 4.918428 5.577262 3.830943 4.878731 5.968524 17 O 6.241907 7.507354 6.106808 5.271380 7.181292 18 H 4.365026 5.856277 4.997568 3.345372 5.234919 19 H 4.857839 4.766408 2.457043 5.564060 5.928005 11 12 13 14 15 11 C 0.000000 12 C 2.854228 0.000000 13 H 2.946354 1.106655 0.000000 14 H 1.105199 3.937780 4.041768 0.000000 15 S 1.843480 2.706024 2.997105 2.421659 0.000000 16 O 2.730496 1.432299 2.083958 3.662349 1.684657 17 O 2.612474 3.478745 3.329288 3.052629 1.462697 18 H 1.110998 3.040594 2.712864 1.753351 2.446573 19 H 3.942926 1.108722 1.803715 5.010486 3.579603 16 17 18 19 16 O 0.000000 17 O 2.579163 0.000000 18 H 3.177351 2.648878 0.000000 19 H 1.995274 4.317147 4.140204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039130 0.6935677 0.5704623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581902792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785943109703E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059347 0.000048460 0.000269575 2 6 0.000006133 -0.000000160 0.000171441 3 6 -0.000006181 -0.000024854 -0.000069529 4 6 -0.000005776 -0.000031036 -0.000181071 5 6 -0.000082400 0.000020836 -0.000120074 6 6 -0.000062448 0.000051585 0.000117895 7 1 0.000009703 0.000000305 0.000042342 8 1 0.000005028 -0.000004694 0.000024047 9 1 -0.000010899 0.000007253 -0.000020223 10 1 -0.000005243 0.000007476 0.000015854 11 6 0.000010124 -0.000145222 -0.000287525 12 6 0.000039788 -0.000045671 -0.000191252 13 1 0.000009051 0.000000019 -0.000021732 14 1 -0.000006826 0.000026589 -0.000043585 15 16 0.000494591 0.000002763 0.000197221 16 8 -0.000040611 -0.000156469 -0.000337662 17 8 -0.000285451 0.000285898 0.000508426 18 1 -0.000012333 -0.000037794 -0.000055690 19 1 0.000003098 -0.000005284 -0.000018457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508426 RMS 0.000144522 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039275223 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 12.91561 # 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 -3.216369 0.316288 -0.207504 2 6 0 -2.159573 1.205643 0.001566 3 6 0 -0.869833 0.718661 0.243652 4 6 0 -0.634328 -0.670784 0.272275 5 6 0 -1.700610 -1.557477 0.054062 6 6 0 -2.984832 -1.063537 -0.183278 7 1 0 -4.219057 0.697001 -0.393687 8 1 0 -2.340123 2.279601 -0.028273 9 1 0 -1.528614 -2.631896 0.073706 10 1 0 -3.809381 -1.755486 -0.350591 11 6 0 0.733519 -1.173699 0.542205 12 6 0 0.298114 1.648017 0.417296 13 1 0 0.699657 1.636822 1.448477 14 1 0 0.845687 -2.252582 0.329930 15 16 0 1.990403 -0.270969 -0.459430 16 8 0 1.328680 1.276849 -0.505692 17 8 0 3.181173 -0.276916 0.390415 18 1 0 0.983870 -1.072888 1.620137 19 1 0 0.075606 2.694851 0.127687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396954 0.000000 3 C 2.423154 1.399709 0.000000 4 C 2.805608 2.433236 1.409553 0.000000 5 C 2.424240 2.801470 2.430419 1.403851 0.000000 6 C 1.399327 2.421652 2.798521 2.426243 1.396258 7 H 1.088572 2.157873 3.409394 3.894178 3.409652 8 H 2.157435 1.089438 2.161534 3.421234 3.890877 9 H 3.408722 3.889733 3.418934 2.164518 1.088276 10 H 2.159718 3.407956 3.887861 3.412551 2.156355 11 C 4.287626 3.784645 2.498179 1.482157 2.512081 12 C 3.809917 2.531552 1.502650 2.503462 3.795001 13 H 4.452117 3.233368 2.181267 2.913420 4.231929 14 H 4.836138 4.593335 3.432017 2.166991 2.653846 15 S 5.245837 4.428905 3.107192 2.753989 3.942379 16 O 4.655004 3.525662 2.388839 2.872614 4.186088 17 O 6.452747 5.556325 4.174130 3.837594 5.058139 18 H 4.786658 4.206270 2.922426 2.144058 3.145449 19 H 4.075170 2.688805 2.193771 3.442733 4.608976 6 7 8 9 10 6 C 0.000000 7 H 2.160342 0.000000 8 H 3.408262 2.483655 0.000000 9 H 2.155542 4.305635 4.979132 0.000000 10 H 1.089342 2.486841 4.306336 2.479923 0.000000 11 C 3.790065 5.376189 4.658111 2.731863 4.666208 12 C 4.300111 4.686892 2.749132 4.666118 5.389341 13 H 4.850777 5.335783 3.440090 5.007709 5.922485 14 H 4.043524 5.905530 5.551430 2.418023 4.730737 15 S 5.045532 6.284797 5.044280 4.271029 5.987748 16 O 4.918105 5.579082 3.833217 4.876282 5.968147 17 O 6.242397 7.505113 6.098834 5.275257 7.183530 18 H 4.359242 5.853071 5.000537 3.336845 5.227328 19 H 4.856796 4.765224 2.456115 5.563333 5.926834 11 12 13 14 15 11 C 0.000000 12 C 2.857842 0.000000 13 H 2.953220 1.106661 0.000000 14 H 1.105274 3.939815 4.049684 0.000000 15 S 1.843353 2.704626 2.990954 2.420796 0.000000 16 O 2.730841 1.432389 2.084233 3.659021 1.683972 17 O 2.611182 3.466715 3.307538 3.059642 1.462944 18 H 1.111205 3.052935 2.729977 1.753684 2.445564 19 H 3.945928 1.108712 1.803705 5.011090 3.578721 16 17 18 19 16 O 0.000000 17 O 2.578550 0.000000 18 H 3.187367 2.640819 0.000000 19 H 1.995518 4.306387 4.153096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074948 0.6928707 0.5699919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582653407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786655316265E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048891 0.000041519 0.000241272 2 6 0.000010252 -0.000002883 0.000151728 3 6 -0.000007015 -0.000021694 -0.000064609 4 6 -0.000004382 -0.000027742 -0.000161751 5 6 -0.000075629 0.000020250 -0.000105501 6 6 -0.000051353 0.000045268 0.000108047 7 1 0.000010948 -0.000000644 0.000038085 8 1 0.000005255 -0.000004921 0.000021281 9 1 -0.000010209 0.000007171 -0.000017810 10 1 -0.000003870 0.000006710 0.000014604 11 6 0.000012377 -0.000132189 -0.000258966 12 6 0.000034699 -0.000040103 -0.000172999 13 1 0.000007658 0.000000446 -0.000019643 14 1 -0.000006256 0.000029483 -0.000038775 15 16 0.000444274 0.000004845 0.000193558 16 8 -0.000029060 -0.000139577 -0.000296015 17 8 -0.000279487 0.000253470 0.000440202 18 1 -0.000012021 -0.000034473 -0.000055717 19 1 0.000002710 -0.000004938 -0.000016992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444274 RMS 0.000129612 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044875055 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.18491 # 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 -3.218953 0.318564 -0.196051 2 6 0 -2.159910 1.206146 0.008574 3 6 0 -0.868914 0.717353 0.240746 4 6 0 -0.634437 -0.672265 0.264420 5 6 0 -1.703039 -1.557168 0.049300 6 6 0 -2.988313 -1.061531 -0.178257 7 1 0 -4.222583 0.700736 -0.373913 8 1 0 -2.339618 2.280365 -0.016765 9 1 0 -1.531923 -2.631812 0.064214 10 1 0 -3.814442 -1.752268 -0.342708 11 6 0 0.732915 -1.179579 0.529290 12 6 0 0.299906 1.646495 0.409154 13 1 0 0.704504 1.637402 1.439175 14 1 0 0.842923 -2.256397 0.305333 15 16 0 1.996800 -0.270851 -0.457753 16 8 0 1.327316 1.272500 -0.516336 17 8 0 3.175554 -0.267989 0.409111 18 1 0 0.981120 -1.091084 1.609011 19 1 0 0.076910 2.692773 0.117946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396870 0.000000 3 C 2.423326 1.399819 0.000000 4 C 2.805975 2.433301 1.409461 0.000000 5 C 2.424162 2.801123 2.430199 1.404009 0.000000 6 C 1.399347 2.421470 2.798544 2.426567 1.396198 7 H 1.088561 2.157859 3.409572 3.894534 3.409596 8 H 2.157322 1.089442 2.161547 3.421218 3.890534 9 H 3.408596 3.889394 3.418721 2.164576 1.088284 10 H 2.159736 3.407798 3.887876 3.412835 2.156329 11 C 4.288101 3.785665 2.499493 1.482287 2.511341 12 C 3.809467 2.530823 1.502600 2.504115 3.795358 13 H 4.450484 3.230707 2.181368 2.916740 4.234772 14 H 4.835354 4.592850 3.431873 2.166504 2.652621 15 S 5.255470 4.435900 3.110750 2.757911 3.949750 16 O 4.656300 3.527134 2.388469 2.870569 4.184498 17 O 6.449804 5.549835 4.166169 3.834110 5.058865 18 H 4.783928 4.207699 2.926639 2.143211 3.139210 19 H 4.074085 2.688007 2.193614 3.442521 4.608137 6 7 8 9 10 6 C 0.000000 7 H 2.160391 0.000000 8 H 3.408101 2.483614 0.000000 9 H 2.155376 4.305518 4.978796 0.000000 10 H 1.089335 2.486922 4.306213 2.479732 0.000000 11 C 3.789736 5.376646 4.659382 2.730342 4.665491 12 C 4.300098 4.686210 2.747778 4.666743 5.389318 13 H 4.851518 5.332994 3.435090 5.011817 5.923330 14 H 4.042269 5.904690 5.551083 2.416396 4.729180 15 S 5.055160 6.295374 5.050514 4.277671 5.998196 16 O 4.917993 5.581091 3.835592 4.874007 5.968001 17 O 6.242432 7.502265 6.090369 5.278916 7.185287 18 H 4.353343 5.849883 5.003710 3.328006 5.219557 19 H 4.855731 4.764008 2.455164 5.562592 5.925639 11 12 13 14 15 11 C 0.000000 12 C 2.861577 0.000000 13 H 2.960418 1.106673 0.000000 14 H 1.105349 3.941854 4.057885 0.000000 15 S 1.843216 2.703181 2.984927 2.419943 0.000000 16 O 2.731179 1.432471 2.084483 3.655530 1.683322 17 O 2.609966 3.454648 3.285975 3.066872 1.463189 18 H 1.111411 3.065623 2.747725 1.754032 2.444566 19 H 3.949007 1.108705 1.803699 5.011604 3.577775 16 17 18 19 16 O 0.000000 17 O 2.577895 0.000000 18 H 3.197418 2.633018 0.000000 19 H 1.995746 4.295636 4.166347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107692 0.6922203 0.5695588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592633424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787287346846E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039262 0.000034996 0.000213195 2 6 0.000013602 -0.000005372 0.000132341 3 6 -0.000008195 -0.000018534 -0.000059433 4 6 -0.000003119 -0.000024583 -0.000142596 5 6 -0.000069036 0.000019666 -0.000091277 6 6 -0.000040789 0.000039048 0.000098097 7 1 0.000012075 -0.000001526 0.000033857 8 1 0.000005396 -0.000005091 0.000018558 9 1 -0.000009511 0.000007050 -0.000015453 10 1 -0.000002525 0.000005969 0.000013345 11 6 0.000014534 -0.000119187 -0.000230223 12 6 0.000029637 -0.000034802 -0.000154466 13 1 0.000006333 0.000000782 -0.000017561 14 1 -0.000005703 0.000032496 -0.000033814 15 16 0.000395631 0.000006489 0.000189037 16 8 -0.000018751 -0.000122888 -0.000255870 17 8 -0.000270932 0.000221153 0.000373557 18 1 -0.000011729 -0.000031054 -0.000055863 19 1 0.000002342 -0.000004612 -0.000015430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395631 RMS 0.000115085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051965993 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.45422 # 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 -3.221393 0.320774 -0.184580 2 6 0 -2.160122 1.206599 0.015486 3 6 0 -0.867928 0.716038 0.237729 4 6 0 -0.634520 -0.673738 0.256532 5 6 0 -1.705449 -1.556863 0.044654 6 6 0 -2.991714 -1.059568 -0.173095 7 1 0 -4.225906 0.704377 -0.354121 8 1 0 -2.338954 2.281065 -0.005429 9 1 0 -1.535251 -2.631716 0.054924 10 1 0 -3.819418 -1.749107 -0.334576 11 6 0 0.732327 -1.185497 0.516166 12 6 0 0.301679 1.645043 0.400918 13 1 0 0.709146 1.638225 1.429846 14 1 0 0.840163 -2.260047 0.280209 15 16 0 2.003113 -0.270678 -0.455997 16 8 0 1.326160 1.268228 -0.526784 17 8 0 3.169541 -0.259143 0.427715 18 1 0 0.978363 -1.109653 1.597555 19 1 0 0.078150 2.690708 0.107936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.423505 1.399931 0.000000 4 C 2.806341 2.433358 1.409366 0.000000 5 C 2.424079 2.800767 2.429979 1.404169 0.000000 6 C 1.399368 2.421285 2.798575 2.426893 1.396136 7 H 1.088550 2.157846 3.409756 3.894888 3.409536 8 H 2.157205 1.089447 2.161562 3.421196 3.890183 9 H 3.408465 3.889046 3.418508 2.164634 1.088293 10 H 2.159755 3.407639 3.887900 3.413123 2.156303 11 C 4.288566 3.786695 2.500836 1.482422 2.510575 12 C 3.809006 2.530070 1.502551 2.504808 3.795746 13 H 4.448728 3.227911 2.181452 2.920150 4.237642 14 H 4.834554 4.592322 3.431685 2.166016 2.651433 15 S 5.264879 4.442653 3.114120 2.761750 3.957064 16 O 4.657790 3.528741 2.388183 2.868638 4.183101 17 O 6.446336 5.542891 4.157912 3.830414 5.059282 18 H 4.781222 4.209282 2.931053 2.142372 3.132785 19 H 4.072976 2.687190 2.193452 3.442307 4.607286 6 7 8 9 10 6 C 0.000000 7 H 2.160441 0.000000 8 H 3.407937 2.483569 0.000000 9 H 2.155209 4.305399 4.978453 0.000000 10 H 1.089327 2.487006 4.306088 2.479542 0.000000 11 C 3.789383 5.377090 4.660673 2.728774 4.664741 12 C 4.300099 4.685505 2.746376 4.667407 5.389308 13 H 4.852203 5.330041 3.429893 5.015987 5.924111 14 H 4.041029 5.903833 5.550682 2.414847 4.727655 15 S 5.064650 6.305695 5.056476 4.284340 6.008525 16 O 4.918106 5.583294 3.838060 4.871922 5.968101 17 O 6.242012 7.498818 6.081429 5.282343 7.186559 18 H 4.347324 5.846722 5.007107 3.318832 5.211597 19 H 4.854649 4.762762 2.454190 5.561841 5.924425 11 12 13 14 15 11 C 0.000000 12 C 2.865431 0.000000 13 H 2.967954 1.106692 0.000000 14 H 1.105424 3.943889 4.066369 0.000000 15 S 1.843066 2.701698 2.979038 2.419099 0.000000 16 O 2.731511 1.432544 2.084708 3.651870 1.682709 17 O 2.608825 3.442568 3.264631 3.074309 1.463432 18 H 1.111615 3.078668 2.766124 1.754396 2.443578 19 H 3.952159 1.108701 1.803696 5.012017 3.576774 16 17 18 19 16 O 0.000000 17 O 2.577205 0.000000 18 H 3.207507 2.625482 0.000000 19 H 1.995958 4.284924 4.179964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137297 0.6916155 0.5691618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610705428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787840577444E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030445 0.000028912 0.000185452 2 6 0.000016229 -0.000007604 0.000113499 3 6 -0.000009674 -0.000015376 -0.000053929 4 6 -0.000001971 -0.000021577 -0.000123618 5 6 -0.000062582 0.000019095 -0.000077567 6 6 -0.000030751 0.000032994 0.000087904 7 1 0.000013083 -0.000002339 0.000029676 8 1 0.000005452 -0.000005209 0.000015914 9 1 -0.000008801 0.000006897 -0.000013179 10 1 -0.000001211 0.000005260 0.000012052 11 6 0.000016594 -0.000106270 -0.000201256 12 6 0.000024685 -0.000029804 -0.000135764 13 1 0.000005091 0.000001024 -0.000015511 14 1 -0.000005168 0.000035609 -0.000028689 15 16 0.000348688 0.000007537 0.000183697 16 8 -0.000009807 -0.000106638 -0.000217466 17 8 -0.000259957 0.000189328 0.000308674 18 1 -0.000011456 -0.000027528 -0.000056110 19 1 0.000002001 -0.000004310 -0.000013780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348688 RMS 0.000101024 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061127777 at pt 143 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.72352 # 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 -3.223690 0.322917 -0.173099 2 6 0 -2.160213 1.207001 0.022289 3 6 0 -0.866880 0.714718 0.234597 4 6 0 -0.634577 -0.675202 0.248612 5 6 0 -1.707837 -1.556563 0.040137 6 6 0 -2.995034 -1.057654 -0.167784 7 1 0 -4.229024 0.707920 -0.334325 8 1 0 -2.338136 2.281700 0.005715 9 1 0 -1.538595 -2.631610 0.045859 10 1 0 -3.824309 -1.746009 -0.326175 11 6 0 0.731755 -1.191448 0.502823 12 6 0 0.303426 1.643666 0.392592 13 1 0 0.713572 1.639294 1.420496 14 1 0 0.837409 -2.263511 0.254536 15 16 0 2.009344 -0.270446 -0.454164 16 8 0 1.325215 1.264045 -0.537032 17 8 0 3.163138 -0.250398 0.446222 18 1 0 0.975604 -1.128605 1.585748 19 1 0 0.079321 2.688659 0.097664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396699 0.000000 3 C 2.423691 1.400046 0.000000 4 C 2.806704 2.433409 1.409269 0.000000 5 C 2.423990 2.800402 2.429762 1.404331 0.000000 6 C 1.399388 2.421098 2.798616 2.427223 1.396072 7 H 1.088539 2.157831 3.409946 3.895240 3.409471 8 H 2.157084 1.089453 2.161576 3.421167 3.889823 9 H 3.408331 3.888689 3.418294 2.164692 1.088302 10 H 2.159775 3.407479 3.887933 3.413414 2.156276 11 C 4.289023 3.787737 2.502208 1.482564 2.509780 12 C 3.808534 2.529292 1.502505 2.505539 3.796165 13 H 4.446845 3.224980 2.181519 2.923647 4.240532 14 H 4.833736 4.591746 3.431449 2.165525 2.650286 15 S 5.274061 4.449164 3.117307 2.765508 3.964324 16 O 4.659475 3.530482 2.387981 2.866828 4.181909 17 O 6.442346 5.535504 4.149371 3.826506 5.059385 18 H 4.778549 4.211034 2.935676 2.141539 3.126166 19 H 4.071847 2.686355 2.193283 3.442092 4.606426 6 7 8 9 10 6 C 0.000000 7 H 2.160490 0.000000 8 H 3.407770 2.483520 0.000000 9 H 2.155040 4.305277 4.978101 0.000000 10 H 1.089320 2.487092 4.305961 2.479352 0.000000 11 C 3.789007 5.377522 4.661985 2.727155 4.663957 12 C 4.300114 4.684777 2.744924 4.668110 5.389315 13 H 4.852825 5.326923 3.424501 5.020210 5.924820 14 H 4.039809 5.902957 5.550219 2.413387 4.726166 15 S 5.074003 6.315758 5.062165 4.291036 6.018735 16 O 4.918453 5.585690 3.840616 4.870042 5.968457 17 O 6.241134 7.494778 6.072033 5.285524 7.187340 18 H 4.341183 5.843600 5.010744 3.309302 5.203441 19 H 4.853554 4.761490 2.453196 5.561080 5.923196 11 12 13 14 15 11 C 0.000000 12 C 2.869405 0.000000 13 H 2.975828 1.106718 0.000000 14 H 1.105499 3.945913 4.075130 0.000000 15 S 1.842905 2.700181 2.973295 2.418263 0.000000 16 O 2.731838 1.432608 2.084907 3.648039 1.682130 17 O 2.607758 3.430497 3.243536 3.081945 1.463673 18 H 1.111817 3.092075 2.785181 1.754775 2.442600 19 H 3.955383 1.108700 1.803698 5.012314 3.575724 16 17 18 19 16 O 0.000000 17 O 2.576488 0.000000 18 H 3.217639 2.618219 0.000000 19 H 1.996150 4.274281 4.193950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163702 0.6910561 0.5688000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636039649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788316622692E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022426 0.000023277 0.000158163 2 6 0.000018174 -0.000009562 0.000095378 3 6 -0.000011404 -0.000012233 -0.000048059 4 6 -0.000000923 -0.000018741 -0.000104861 5 6 -0.000056256 0.000018544 -0.000064511 6 6 -0.000021246 0.000027174 0.000077392 7 1 0.000013967 -0.000003080 0.000025561 8 1 0.000005431 -0.000005279 0.000013373 9 1 -0.000008082 0.000006718 -0.000011008 10 1 0.000000065 0.000004589 0.000010709 11 6 0.000018550 -0.000093510 -0.000172069 12 6 0.000019907 -0.000025148 -0.000116999 13 1 0.000003940 0.000001173 -0.000013511 14 1 -0.000004655 0.000038801 -0.000023393 15 16 0.000303496 0.000007884 0.000177586 16 8 -0.000002295 -0.000091014 -0.000180986 17 8 -0.000246737 0.000158336 0.000245734 18 1 -0.000011201 -0.000023893 -0.000056443 19 1 0.000001694 -0.000004036 -0.000012057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303496 RMS 0.000087524 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073259262 at pt 286 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 13.99282 # 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 -3.225844 0.324989 -0.161612 2 6 0 -2.160185 1.207355 0.028975 3 6 0 -0.865772 0.713394 0.231348 4 6 0 -0.634608 -0.676654 0.240662 5 6 0 -1.710201 -1.556271 0.035761 6 6 0 -2.998269 -1.055790 -0.162315 7 1 0 -4.231937 0.711361 -0.314541 8 1 0 -2.337168 2.282272 0.016649 9 1 0 -1.541950 -2.631497 0.037042 10 1 0 -3.829107 -1.742980 -0.317494 11 6 0 0.731200 -1.197425 0.489253 12 6 0 0.305145 1.642367 0.384182 13 1 0 0.717777 1.640610 1.411133 14 1 0 0.834658 -2.266769 0.228298 15 16 0 2.015490 -0.270154 -0.452251 16 8 0 1.324482 1.259960 -0.547075 17 8 0 3.156349 -0.241775 0.464629 18 1 0 0.972845 -1.147943 1.573568 19 1 0 0.080419 2.686629 0.087138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396612 0.000000 3 C 2.423885 1.400163 0.000000 4 C 2.807066 2.433451 1.409169 0.000000 5 C 2.423895 2.800028 2.429546 1.404497 0.000000 6 C 1.399408 2.420910 2.798666 2.427556 1.396007 7 H 1.088528 2.157817 3.410142 3.895589 3.409402 8 H 2.156961 1.089459 2.161592 3.421130 3.889455 9 H 3.408192 3.888324 3.418080 2.164750 1.088312 10 H 2.159796 3.407318 3.887976 3.413710 2.156250 11 C 4.289472 3.788790 2.503610 1.482711 2.508957 12 C 3.808052 2.528489 1.502462 2.506310 3.796616 13 H 4.444832 3.221915 2.181570 2.927227 4.243438 14 H 4.832900 4.591116 3.431158 2.165032 2.649186 15 S 5.283016 4.455432 3.120312 2.769186 3.971527 16 O 4.661354 3.532350 2.387862 2.865141 4.180927 17 O 6.437841 5.527685 4.140559 3.822386 5.059164 18 H 4.775916 4.212965 2.940517 2.140714 3.119346 19 H 4.070700 2.685505 2.193109 3.441875 4.605557 6 7 8 9 10 6 C 0.000000 7 H 2.160540 0.000000 8 H 3.407601 2.483465 0.000000 9 H 2.154869 4.305153 4.977742 0.000000 10 H 1.089312 2.487181 4.305831 2.479162 0.000000 11 C 3.788607 5.377944 4.663318 2.725485 4.663140 12 C 4.300146 4.684026 2.743424 4.668852 5.389337 13 H 4.853382 5.323638 3.418919 5.024479 5.925452 14 H 4.038611 5.902061 5.549689 2.412027 4.724717 15 S 5.083215 6.325558 5.067581 4.297759 6.028822 16 O 4.919036 5.588276 3.843252 4.868374 5.969073 17 O 6.239792 7.490150 6.062197 5.288442 7.187623 18 H 4.334920 5.840525 5.014635 3.299400 5.195087 19 H 4.852448 4.760194 2.452183 5.560311 5.921955 11 12 13 14 15 11 C 0.000000 12 C 2.873497 0.000000 13 H 2.984039 1.106751 0.000000 14 H 1.105575 3.947914 4.084161 0.000000 15 S 1.842733 2.698636 2.967706 2.417433 0.000000 16 O 2.732161 1.432662 2.085082 3.644029 1.681586 17 O 2.606765 3.418454 3.222713 3.089773 1.463910 18 H 1.112017 3.105848 2.804902 1.755169 2.441632 19 H 3.958673 1.108702 1.803703 5.012480 3.574634 16 17 18 19 16 O 0.000000 17 O 2.575751 0.000000 18 H 3.227813 2.611241 0.000000 19 H 1.996323 4.263731 4.208306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186851 0.6905418 0.5684727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668069841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788717329439E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015205 0.000018107 0.000131438 2 6 0.000019482 -0.000011243 0.000078102 3 6 -0.000013331 -0.000009133 -0.000041819 4 6 0.000000033 -0.000016085 -0.000086368 5 6 -0.000050077 0.000018022 -0.000052228 6 6 -0.000012284 0.000021633 0.000066534 7 1 0.000014727 -0.000003749 0.000021555 8 1 0.000005340 -0.000005305 0.000010946 9 1 -0.000007357 0.000006518 -0.000008966 10 1 0.000001300 0.000003960 0.000009301 11 6 0.000020415 -0.000080966 -0.000142724 12 6 0.000015362 -0.000020869 -0.000098295 13 1 0.000002883 0.000001228 -0.000011577 14 1 -0.000004159 0.000042048 -0.000017923 15 16 0.000260056 0.000007514 0.000170743 16 8 0.000003789 -0.000076210 -0.000146545 17 8 -0.000231431 0.000128466 0.000184946 18 1 -0.000010969 -0.000020146 -0.000056847 19 1 0.000001425 -0.000003792 -0.000010273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260056 RMS 0.000074709 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089835817 at pt 380 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 14.26213 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 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 -3.058458 0.273265 -0.575678 2 6 0 -2.180741 1.198914 -0.125807 3 6 0 -0.934195 0.819722 0.535340 4 6 0 -0.632011 -0.606637 0.667644 5 6 0 -1.614107 -1.555132 0.141600 6 6 0 -2.765949 -1.139679 -0.433588 7 1 0 -3.995330 0.552823 -1.052448 8 1 0 -2.378009 2.266479 -0.230793 9 1 0 -1.384847 -2.614258 0.252802 10 1 0 -3.505579 -1.848023 -0.807128 11 6 0 0.573467 -1.047361 1.138067 12 6 0 -0.021005 1.772279 0.884847 13 1 0 0.820974 1.595814 1.544123 14 1 0 0.834493 -2.097650 1.157330 15 16 0 1.942507 -0.165595 -0.591624 16 8 0 1.424149 1.184635 -0.548331 17 8 0 3.208456 -0.652940 -0.150324 18 1 0 1.201691 -0.464787 1.803814 19 1 0 -0.134682 2.813534 0.607938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352626 0.000000 3 C 2.458754 1.461089 0.000000 4 C 2.864912 2.507617 1.464008 0.000000 5 C 2.437965 2.824420 2.501448 1.463174 0.000000 6 C 1.449884 2.430271 2.851912 2.459783 1.352842 7 H 1.087746 2.137483 3.458737 3.951579 3.396976 8 H 2.134211 1.090702 2.182811 3.480013 3.914962 9 H 3.438771 3.913704 3.474930 2.183895 1.089346 10 H 2.180218 3.391640 3.940952 3.460258 2.136244 11 C 4.227512 3.772107 2.474333 1.367009 2.456880 12 C 3.688671 2.452474 1.365077 2.465714 3.763250 13 H 4.614399 3.457815 2.168082 2.780319 4.221984 14 H 4.876435 4.648162 3.467879 2.147917 2.705859 15 S 5.020210 4.368071 3.242887 2.899728 3.888179 16 O 4.574397 3.629595 2.620933 2.985807 4.148894 17 O 6.349251 5.698544 4.449766 3.926882 4.914904 18 H 4.935136 4.234641 2.796604 2.161820 3.446814 19 H 4.049985 2.707718 2.149367 3.456656 4.635883 6 7 8 9 10 6 C 0.000000 7 H 2.181498 0.000000 8 H 3.434172 2.495488 0.000000 9 H 2.133766 4.306821 5.004181 0.000000 10 H 1.090108 2.462539 4.304962 2.491601 0.000000 11 C 3.691926 5.313460 4.643977 2.659672 4.589495 12 C 4.213370 4.586442 2.654120 4.636945 5.302040 13 H 4.925473 5.570170 3.719356 4.925227 6.008948 14 H 4.051161 5.935934 5.593986 2.451637 4.770496 15 S 4.810756 5.998866 4.971121 4.216668 5.706019 16 O 4.792966 5.479422 3.965806 4.792062 5.793635 17 O 6.000888 7.359499 6.303814 5.010759 6.851122 18 H 4.604738 6.016876 4.941021 3.703517 5.557765 19 H 4.861712 4.772033 2.456676 5.581215 5.924143 11 12 13 14 15 11 C 0.000000 12 C 2.892730 0.000000 13 H 2.685612 1.083842 0.000000 14 H 1.082411 3.972717 3.713687 0.000000 15 S 2.375629 3.129010 2.986941 2.831850 0.000000 16 O 2.923936 2.118441 2.216135 3.745714 1.446959 17 O 2.959507 4.169254 3.691628 3.071294 1.426491 18 H 1.085024 2.709972 2.111507 1.794163 2.525163 19 H 3.960937 1.083427 1.809023 5.035957 3.824772 16 17 18 19 16 O 0.000000 17 O 2.592073 0.000000 18 H 2.881435 2.807341 0.000000 19 H 2.533816 4.875241 3.736763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974175 0.6882004 0.5905254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9632664708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= 0.008559 0.007191 0.006252 Rot= 0.999979 0.005723 0.002460 -0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387080772140E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.75D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091179 -0.000131495 -0.000126423 2 6 -0.000122292 0.000082098 0.000062354 3 6 -0.000493952 -0.000080412 0.000209613 4 6 -0.000390469 0.000075681 0.000133247 5 6 0.000056822 -0.000053982 -0.000015252 6 6 -0.000078636 0.000010438 -0.000124442 7 1 0.000001528 -0.000012201 -0.000024770 8 1 -0.000022685 0.000002390 -0.000011830 9 1 -0.000000585 -0.000007049 -0.000016661 10 1 0.000001465 -0.000001408 -0.000015662 11 6 -0.000563416 -0.000325464 0.001382221 12 6 -0.000905726 0.000627567 0.001395515 13 1 -0.000165851 0.000089635 -0.000069122 14 1 -0.000087982 -0.000032036 0.000155859 15 16 0.001738723 0.000009695 -0.001565363 16 8 0.001254741 0.000177452 -0.001503278 17 8 0.000160678 -0.000419807 -0.000114371 18 1 -0.000081378 -0.000062684 -0.000020748 19 1 -0.000209806 0.000051584 0.000269113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738723 RMS 0.000526843 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 = 0.000004099 at pt 16 Maximum DWI gradient std dev = 0.076144145 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 -3.059085 0.273317 -0.576915 2 6 0 -2.183823 1.199193 -0.125870 3 6 0 -0.936457 0.822298 0.538832 4 6 0 -0.632796 -0.607436 0.670722 5 6 0 -1.614956 -1.555851 0.140530 6 6 0 -2.765799 -1.140782 -0.434680 7 1 0 -3.995459 0.551358 -1.055702 8 1 0 -2.381234 2.266717 -0.231458 9 1 0 -1.384840 -2.614939 0.250992 10 1 0 -3.505354 -1.848539 -0.809334 11 6 0 0.563198 -1.050599 1.152867 12 6 0 -0.036222 1.777397 0.900072 13 1 0 0.819822 1.598903 1.539555 14 1 0 0.825315 -2.100397 1.173894 15 16 0 1.949346 -0.164025 -0.598222 16 8 0 1.436050 1.183136 -0.560929 17 8 0 3.209892 -0.656684 -0.151365 18 1 0 1.201344 -0.462353 1.803294 19 1 0 -0.157241 2.820817 0.635653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351581 0.000000 3 C 2.460044 1.462805 0.000000 4 C 2.866915 2.510807 1.467564 0.000000 5 C 2.438461 2.825747 2.504914 1.464661 0.000000 6 C 1.451180 2.430955 2.854452 2.460909 1.351883 7 H 1.087814 2.136891 3.460266 3.953586 3.396777 8 H 2.133652 1.090746 2.183363 3.483062 3.916323 9 H 3.439557 3.915100 3.478289 2.184448 1.089414 10 H 2.180699 3.391495 3.943368 3.461574 2.135770 11 C 4.226799 3.773971 2.476640 1.363547 2.454478 12 C 3.685301 2.449299 1.361298 2.468994 3.765614 13 H 4.613301 3.457643 2.165429 2.780810 4.223493 14 H 4.877337 4.650978 3.471209 2.146673 2.705420 15 S 5.027534 4.377735 3.254778 2.911063 3.897073 16 O 4.586313 3.645959 2.639786 3.000539 4.159655 17 O 6.351855 5.704129 4.456004 3.929949 4.916590 18 H 4.935369 4.235773 2.796317 2.160519 3.448488 19 H 4.047317 2.704924 2.147238 3.461257 4.639537 6 7 8 9 10 6 C 0.000000 7 H 2.181988 0.000000 8 H 3.435148 2.495508 0.000000 9 H 2.133151 4.306764 5.005610 0.000000 10 H 1.090059 2.461789 4.304988 2.491635 0.000000 11 C 3.689263 5.312758 4.646571 2.656198 4.586945 12 C 4.212828 4.582988 2.649316 4.640333 5.301354 13 H 4.925460 5.569528 3.718766 4.927210 6.009101 14 H 4.050243 5.936562 5.597201 2.449752 4.769835 15 S 4.818028 6.005145 4.979653 4.224327 5.712785 16 O 4.803340 5.490468 3.981753 4.800209 5.802606 17 O 6.001958 7.361676 6.309784 5.010809 6.851859 18 H 4.605108 6.017328 4.941954 3.705620 5.558809 19 H 4.862557 4.768967 2.450520 5.585912 5.924587 11 12 13 14 15 11 C 0.000000 12 C 2.901856 0.000000 13 H 2.689841 1.083333 0.000000 14 H 1.082231 3.981773 3.717332 0.000000 15 S 2.402859 3.155389 2.992294 2.855412 0.000000 16 O 2.947633 2.157604 2.228145 3.763535 1.442118 17 O 2.976773 4.191363 3.695851 3.086556 1.425261 18 H 1.084583 2.713644 2.112793 1.794640 2.532940 19 H 3.971701 1.083185 1.806867 5.047125 3.856091 16 17 18 19 16 O 0.000000 17 O 2.588280 0.000000 18 H 2.890030 2.809398 0.000000 19 H 2.579222 4.904080 3.740100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829605 0.6852970 0.5889709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5803181501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000382 0.000091 0.000337 Rot= 1.000000 -0.000050 0.000036 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422753435220E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119320 -0.000099828 -0.000188534 2 6 -0.000333197 0.000067058 0.000062852 3 6 -0.000534077 0.000120315 0.000422225 4 6 -0.000353247 0.000025450 0.000338237 5 6 -0.000022637 -0.000080387 -0.000084696 6 6 -0.000042991 -0.000073865 -0.000187567 7 1 0.000001067 -0.000018475 -0.000038917 8 1 -0.000038689 0.000001841 -0.000009167 9 1 0.000000543 -0.000007793 -0.000022940 10 1 0.000004292 -0.000005103 -0.000028188 11 6 -0.001162385 -0.000416563 0.002058361 12 6 -0.001747467 0.000803075 0.002080960 13 1 -0.000129845 0.000087254 -0.000062713 14 1 -0.000125115 -0.000038225 0.000224405 15 16 0.002643492 0.000337832 -0.002442282 16 8 0.002051636 -0.000007331 -0.002297399 17 8 0.000258313 -0.000714334 -0.000191825 18 1 -0.000065533 -0.000028230 -0.000001372 19 1 -0.000284840 0.000047309 0.000368561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643492 RMS 0.000819041 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 = 0.000002068 at pt 14 Maximum DWI gradient std dev = 0.039162667 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 -3.059827 0.273176 -0.578254 2 6 0 -2.187062 1.199387 -0.125642 3 6 0 -0.939147 0.824624 0.542454 4 6 0 -0.633986 -0.607960 0.673866 5 6 0 -1.615764 -1.556435 0.139556 6 6 0 -2.765681 -1.141841 -0.435982 7 1 0 -3.995554 0.549822 -1.059249 8 1 0 -2.384754 2.266838 -0.231822 9 1 0 -1.384681 -2.615465 0.249126 10 1 0 -3.504868 -1.849189 -0.811993 11 6 0 0.553080 -1.053346 1.167737 12 6 0 -0.050940 1.782229 0.915077 13 1 0 0.817567 1.602402 1.536445 14 1 0 0.815449 -2.102855 1.191595 15 16 0 1.956494 -0.162529 -0.605002 16 8 0 1.447732 1.182123 -0.573488 17 8 0 3.211456 -0.660865 -0.152425 18 1 0 1.199967 -0.460083 1.804152 19 1 0 -0.180239 2.827709 0.663938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350720 0.000000 3 C 2.461172 1.464272 0.000000 4 C 2.868609 2.513517 1.470610 0.000000 5 C 2.438862 2.826884 2.507904 1.465940 0.000000 6 C 1.452252 2.431556 2.856668 2.461894 1.351090 7 H 1.087876 2.136399 3.461588 3.955287 3.396595 8 H 2.133173 1.090782 2.183864 3.485674 3.917484 9 H 3.440192 3.916295 3.481201 2.184954 1.089472 10 H 2.181085 3.391388 3.945470 3.462715 2.135385 11 C 4.226256 3.775714 2.478809 1.360662 2.452373 12 C 3.682483 2.446593 1.358222 2.472070 3.767862 13 H 4.612264 3.457275 2.163100 2.781501 4.225003 14 H 4.878079 4.653493 3.474209 2.145603 2.704839 15 S 5.035279 4.387900 3.267394 2.923098 3.906196 16 O 4.598293 3.662321 2.659008 3.015599 4.170508 17 O 6.354742 5.710101 4.462851 3.933570 4.918266 18 H 4.935521 4.236733 2.796097 2.159350 3.449812 19 H 4.044837 2.702260 2.145471 3.465517 4.642890 6 7 8 9 10 6 C 0.000000 7 H 2.182378 0.000000 8 H 3.435969 2.495488 0.000000 9 H 2.132628 4.306687 5.006829 0.000000 10 H 1.090011 2.461131 4.304990 2.491656 0.000000 11 C 3.686993 5.312220 4.649005 2.653107 4.584718 12 C 4.212525 4.580040 2.645166 4.643498 5.300905 13 H 4.925547 5.568814 3.717943 4.929248 6.009334 14 H 4.049327 5.937066 5.600145 2.447772 4.769052 15 S 4.825615 6.011711 4.988739 4.232007 5.719628 16 O 4.813790 5.501376 3.997660 4.808423 5.811540 17 O 6.003158 7.364040 6.316273 5.010606 6.852456 18 H 4.605362 6.017675 4.942823 3.707314 5.559614 19 H 4.863298 4.766002 2.444759 5.590250 5.924940 11 12 13 14 15 11 C 0.000000 12 C 2.910183 0.000000 13 H 2.694234 1.082932 0.000000 14 H 1.082070 3.990109 3.721271 0.000000 15 S 2.430171 3.181590 2.999655 2.880037 0.000000 16 O 2.971462 2.195898 2.241775 3.782378 1.438027 17 O 2.993966 4.213253 3.702075 3.102672 1.424111 18 H 1.084181 2.717202 2.114649 1.794932 2.542616 19 H 3.981728 1.082966 1.805065 5.057695 3.888105 16 17 18 19 16 O 0.000000 17 O 2.585463 0.000000 18 H 2.900241 2.813289 0.000000 19 H 2.624779 4.933578 3.743611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685368 0.6822960 0.5873722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1903644314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470406010106E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154296 -0.000113718 -0.000238683 2 6 -0.000471612 0.000048067 0.000109971 3 6 -0.000627523 0.000191215 0.000556106 4 6 -0.000397058 0.000034156 0.000456267 5 6 -0.000058601 -0.000075309 -0.000106651 6 6 -0.000030774 -0.000112536 -0.000254423 7 1 0.000001299 -0.000022821 -0.000050501 8 1 -0.000051407 0.000000180 -0.000003786 9 1 0.000003053 -0.000006195 -0.000027137 10 1 0.000009136 -0.000008890 -0.000040700 11 6 -0.001455278 -0.000391158 0.002442185 12 6 -0.002115165 0.000856408 0.002419399 13 1 -0.000128785 0.000088787 -0.000041940 14 1 -0.000151990 -0.000034716 0.000272737 15 16 0.003258421 0.000467072 -0.002988753 16 8 0.002432559 0.000010939 -0.002716811 17 8 0.000339535 -0.000963423 -0.000237175 18 1 -0.000072269 -0.000012428 0.000022585 19 1 -0.000329247 0.000044367 0.000427309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258421 RMS 0.000986135 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 = 0.000001380 at pt 14 Maximum DWI gradient std dev = 0.021767112 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 0.80767 # 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 -3.060715 0.272831 -0.579712 2 6 0 -2.190551 1.199480 -0.125058 3 6 0 -0.942322 0.826727 0.546259 4 6 0 -0.635609 -0.608198 0.677141 5 6 0 -1.616543 -1.556873 0.138684 6 6 0 -2.765572 -1.142881 -0.437556 7 1 0 -3.995643 0.548185 -1.063119 8 1 0 -2.388711 2.266825 -0.231713 9 1 0 -1.384353 -2.615816 0.247229 10 1 0 -3.504050 -1.850012 -0.815233 11 6 0 0.543104 -1.055449 1.182669 12 6 0 -0.065113 1.786676 0.929793 13 1 0 0.814183 1.606058 1.534927 14 1 0 0.805069 -2.104810 1.210330 15 16 0 1.963996 -0.161070 -0.611978 16 8 0 1.459211 1.181591 -0.585959 17 8 0 3.213140 -0.665587 -0.153534 18 1 0 1.197520 -0.457706 1.806384 19 1 0 -0.203257 2.834046 0.692408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350027 0.000000 3 C 2.462153 1.465499 0.000000 4 C 2.870023 2.515764 1.473164 0.000000 5 C 2.439169 2.827814 2.510426 1.467021 0.000000 6 C 1.453121 2.432069 2.858581 2.462758 1.350448 7 H 1.087930 2.136001 3.462723 3.956710 3.396427 8 H 2.132769 1.090810 2.184299 3.487856 3.918431 9 H 3.440684 3.917274 3.483663 2.185399 1.089520 10 H 2.181393 3.391315 3.947282 3.463702 2.135081 11 C 4.225852 3.777264 2.480745 1.358291 2.450592 12 C 3.680213 2.444381 1.355765 2.474817 3.769895 13 H 4.611293 3.456774 2.161049 2.782198 4.226353 14 H 4.878700 4.655678 3.476820 2.144689 2.704231 15 S 5.043514 4.398687 3.280844 2.935932 3.915612 16 O 4.610381 3.678792 2.678657 3.031012 4.181454 17 O 6.357949 5.716570 4.470411 3.937789 4.919921 18 H 4.935555 4.237424 2.795820 2.158286 3.450846 19 H 4.042670 2.699888 2.144040 3.469324 4.645876 6 7 8 9 10 6 C 0.000000 7 H 2.182684 0.000000 8 H 3.436640 2.495434 0.000000 9 H 2.132190 4.306594 5.007824 0.000000 10 H 1.089965 2.460581 4.304976 2.491666 0.000000 11 C 3.685119 5.311820 4.651185 2.650449 4.582836 12 C 4.212414 4.577623 2.641732 4.646313 5.300651 13 H 4.925647 5.568067 3.717010 4.931120 6.009559 14 H 4.048495 5.937490 5.602759 2.445865 4.768263 15 S 4.833548 6.018627 4.998533 4.239746 5.726548 16 O 4.824312 5.512197 4.013692 4.816675 5.820407 17 O 6.004455 7.366624 6.323439 5.010084 6.852835 18 H 4.605521 6.017874 4.943477 3.708701 5.560229 19 H 4.863972 4.763322 2.439662 5.594119 5.925252 11 12 13 14 15 11 C 0.000000 12 C 2.917456 0.000000 13 H 2.698369 1.082576 0.000000 14 H 1.081919 3.997447 3.725049 0.000000 15 S 2.457561 3.207499 3.008989 2.905519 0.000000 16 O 2.995270 2.233202 2.257076 3.801972 1.434651 17 O 3.011067 4.234871 3.710293 3.119342 1.423050 18 H 1.083780 2.720276 2.116544 1.795062 2.554203 19 H 3.990687 1.082784 1.803601 5.067274 3.920348 16 17 18 19 16 O 0.000000 17 O 2.583665 0.000000 18 H 2.911886 2.819081 0.000000 19 H 2.669949 4.963348 3.746832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542224 0.6791875 0.5857272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7947083090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523995050713E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 -0.000182608 -0.000132396 -0.000271176 2 6 -0.000571276 0.000025243 0.000166879 3 6 -0.000703611 0.000221101 0.000642372 4 6 -0.000441946 0.000057105 0.000535324 5 6 -0.000077848 -0.000057299 -0.000108114 6 6 -0.000016645 -0.000134859 -0.000314126 7 1 0.000001253 -0.000025642 -0.000057820 8 1 -0.000061529 -0.000001775 0.000004208 9 1 0.000005837 -0.000003609 -0.000028522 10 1 0.000014975 -0.000012136 -0.000051928 11 6 -0.001585024 -0.000300642 0.002594489 12 6 -0.002242358 0.000824230 0.002521747 13 1 -0.000127661 0.000085480 -0.000015249 14 1 -0.000165593 -0.000025751 0.000297716 15 16 0.003611777 0.000539682 -0.003265446 16 8 0.002579228 0.000055359 -0.002874545 17 8 0.000383785 -0.001149282 -0.000266786 18 1 -0.000079379 0.000001475 0.000045768 19 1 -0.000341374 0.000033713 0.000445209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611777 RMS 0.001062880 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 = 0.000000927 at pt 33 Maximum DWI gradient std dev = 0.015074128 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07693 # 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 -3.061744 0.272303 -0.581279 2 6 0 -2.194328 1.199479 -0.124117 3 6 0 -0.945970 0.828655 0.550273 4 6 0 -0.637640 -0.608171 0.680599 5 6 0 -1.617300 -1.557176 0.137916 6 6 0 -2.765428 -1.143922 -0.439420 7 1 0 -3.995755 0.546431 -1.067256 8 1 0 -2.393165 2.266691 -0.231050 9 1 0 -1.383859 -2.615998 0.245350 10 1 0 -3.502855 -1.851005 -0.819103 11 6 0 0.533260 -1.056880 1.197578 12 6 0 -0.078801 1.790723 0.944199 13 1 0 0.809789 1.609712 1.534915 14 1 0 0.794391 -2.106174 1.229764 15 16 0 1.971825 -0.159613 -0.619112 16 8 0 1.470551 1.181430 -0.598313 17 8 0 3.214900 -0.670839 -0.154706 18 1 0 1.194141 -0.455072 1.809789 19 1 0 -0.225909 2.839732 0.720566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349468 0.000000 3 C 2.463014 1.466530 0.000000 4 C 2.871210 2.517626 1.475304 0.000000 5 C 2.439396 2.828563 2.512551 1.467940 0.000000 6 C 1.453829 2.432509 2.860241 2.463524 1.349923 7 H 1.087978 2.135679 3.463703 3.957908 3.396270 8 H 2.132426 1.090831 2.184671 3.489670 3.919191 9 H 3.441061 3.918064 3.485737 2.185784 1.089560 10 H 2.181645 3.391269 3.948852 3.464563 2.134839 11 C 4.225531 3.778593 2.482412 1.356324 2.449100 12 C 3.678401 2.442606 1.353785 2.477192 3.771671 13 H 4.610391 3.456211 2.159226 2.782789 4.227475 14 H 4.879222 4.657550 3.479050 2.143901 2.703662 15 S 5.052207 4.410100 3.295097 2.949536 3.925314 16 O 4.622608 3.695473 2.698754 3.046762 4.192472 17 O 6.361426 5.723527 4.478651 3.942553 4.921522 18 H 4.935467 4.237835 2.795427 2.157298 3.451665 19 H 4.040848 2.697887 2.142876 3.472630 4.648468 6 7 8 9 10 6 C 0.000000 7 H 2.182928 0.000000 8 H 3.437190 2.495361 0.000000 9 H 2.131819 4.306494 5.008623 0.000000 10 H 1.089920 2.460128 4.304955 2.491670 0.000000 11 C 3.683569 5.311502 4.653070 2.648194 4.581251 12 C 4.212423 4.575669 2.638946 4.648738 5.300526 13 H 4.925715 5.567325 3.716069 4.932717 6.009731 14 H 4.047767 5.937854 5.605037 2.444129 4.767525 15 S 4.841768 6.025889 5.009060 4.247556 5.733492 16 O 4.834876 5.523009 4.030009 4.824923 5.829167 17 O 6.005763 7.369399 6.331296 5.009218 6.852915 18 H 4.605610 6.017924 4.943863 3.709872 5.560708 19 H 4.864589 4.761016 2.435354 5.597470 5.925536 11 12 13 14 15 11 C 0.000000 12 C 2.923639 0.000000 13 H 2.702032 1.082267 0.000000 14 H 1.081778 4.003726 3.728427 0.000000 15 S 2.484938 3.233082 3.020045 2.931517 0.000000 16 O 3.018902 2.269597 2.273916 3.821963 1.431819 17 O 3.028017 4.256213 3.720254 3.136209 1.422062 18 H 1.083392 2.722724 2.118163 1.795095 2.567421 19 H 3.998433 1.082623 1.802438 5.075656 3.952321 16 17 18 19 16 O 0.000000 17 O 2.582720 0.000000 18 H 2.924636 2.826528 0.000000 19 H 2.714292 4.992933 3.749491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401016 0.6759855 0.5840438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3963797540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579543618034E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203844 -0.000150662 -0.000288930 2 6 -0.000641469 0.000003910 0.000223428 3 6 -0.000762680 0.000226621 0.000694471 4 6 -0.000483325 0.000084712 0.000587858 5 6 -0.000086011 -0.000035679 -0.000097132 6 6 0.000000814 -0.000146759 -0.000365337 7 1 0.000000830 -0.000027440 -0.000061466 8 1 -0.000069624 -0.000003599 0.000013352 9 1 0.000008408 -0.000000859 -0.000027820 10 1 0.000021171 -0.000014654 -0.000061653 11 6 -0.001606267 -0.000183032 0.002592903 12 6 -0.002223044 0.000747821 0.002478149 13 1 -0.000126710 0.000078807 0.000011102 14 1 -0.000168411 -0.000014256 0.000304127 15 16 0.003773708 0.000574525 -0.003351254 16 8 0.002586031 0.000102882 -0.002864205 17 8 0.000397598 -0.001277786 -0.000286363 18 1 -0.000085399 0.000013423 0.000064435 19 1 -0.000331775 0.000022025 0.000434335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773708 RMS 0.001080194 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011753687 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34619 # 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 -3.062910 0.271606 -0.582943 2 6 0 -2.198424 1.199392 -0.122816 3 6 0 -0.950087 0.830451 0.554522 4 6 0 -0.640066 -0.607900 0.684286 5 6 0 -1.618037 -1.557359 0.137255 6 6 0 -2.765210 -1.144978 -0.441594 7 1 0 -3.995917 0.544545 -1.071603 8 1 0 -2.398174 2.266447 -0.229762 9 1 0 -1.383204 -2.616024 0.243532 10 1 0 -3.501242 -1.852168 -0.823655 11 6 0 0.523553 -1.057628 1.212386 12 6 0 -0.092056 1.794381 0.958270 13 1 0 0.804478 1.613246 1.536320 14 1 0 0.783620 -2.106885 1.249577 15 16 0 1.979958 -0.158139 -0.626370 16 8 0 1.481820 1.181566 -0.610523 17 8 0 3.216697 -0.676610 -0.155956 18 1 0 1.189943 -0.452072 1.814193 19 1 0 -0.247896 2.844740 0.747993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349015 0.000000 3 C 2.463769 1.467396 0.000000 4 C 2.872207 2.519166 1.477093 0.000000 5 C 2.439561 2.829162 2.514340 1.468721 0.000000 6 C 1.454412 2.432887 2.861685 2.464203 1.349493 7 H 1.088019 2.135416 3.464550 3.958915 3.396123 8 H 2.132135 1.090845 2.184981 3.491174 3.919796 9 H 3.441349 3.918698 3.487477 2.186111 1.089594 10 H 2.181856 3.391243 3.950216 3.465316 2.134648 11 C 4.225256 3.779691 2.483796 1.354679 2.447865 12 C 3.676976 2.441218 1.352180 2.479181 3.773174 13 H 4.609552 3.455637 2.157590 2.783192 4.228321 14 H 4.879667 4.659133 3.480918 2.143221 2.703183 15 S 5.061332 4.422141 3.310133 2.963887 3.935290 16 O 4.635014 3.712462 2.719335 3.062861 4.203569 17 O 6.365131 5.730970 4.487549 3.947828 4.923042 18 H 4.935254 4.237968 2.794882 2.156364 3.452323 19 H 4.039396 2.696301 2.141930 3.475425 4.650673 6 7 8 9 10 6 C 0.000000 7 H 2.183126 0.000000 8 H 3.437646 2.495280 0.000000 9 H 2.131505 4.306396 5.009261 0.000000 10 H 1.089877 2.459759 4.304934 2.491675 0.000000 11 C 3.682288 5.311231 4.654649 2.646318 4.579927 12 C 4.212506 4.574123 2.636749 4.650762 5.300484 13 H 4.925710 5.566613 3.715198 4.933962 6.009809 14 H 4.047163 5.938176 5.606986 2.442638 4.766888 15 S 4.850218 6.033496 5.020354 4.255442 5.740401 16 O 4.845473 5.533895 4.046764 4.833163 5.837797 17 O 6.007010 7.372342 6.339859 5.007994 6.852624 18 H 4.605641 6.017824 4.943954 3.710897 5.561091 19 H 4.865166 4.759148 2.431897 5.600300 5.925815 11 12 13 14 15 11 C 0.000000 12 C 2.928738 0.000000 13 H 2.705073 1.082001 0.000000 14 H 1.081646 4.008934 3.731224 0.000000 15 S 2.512214 3.258322 3.032621 2.957704 0.000000 16 O 3.042246 2.305155 2.292177 3.842052 1.429406 17 O 3.044759 4.277282 3.731761 3.152946 1.421135 18 H 1.083026 2.724459 2.119277 1.795076 2.582028 19 H 4.004906 1.082477 1.801535 5.082736 3.983653 16 17 18 19 16 O 0.000000 17 O 2.582488 0.000000 18 H 2.938232 2.835425 0.000000 19 H 2.757468 5.021995 3.751418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262272 0.6727017 0.5823260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9974378204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634531696653E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 -0.000217903 -0.000165215 -0.000294602 2 6 -0.000689266 -0.000013959 0.000273497 3 6 -0.000803915 0.000220061 0.000722236 4 6 -0.000516580 0.000110295 0.000622005 5 6 -0.000087654 -0.000015526 -0.000079508 6 6 0.000021481 -0.000152364 -0.000406788 7 1 0.000000097 -0.000028505 -0.000062174 8 1 -0.000075963 -0.000005145 0.000022511 9 1 0.000010522 0.000001622 -0.000025684 10 1 0.000027271 -0.000016361 -0.000069684 11 6 -0.001559664 -0.000062728 0.002492057 12 6 -0.002122152 0.000654324 0.002347851 13 1 -0.000124488 0.000070084 0.000034121 14 1 -0.000163079 -0.000002418 0.000296531 15 16 0.003796009 0.000583846 -0.003306086 16 8 0.002515015 0.000141992 -0.002749745 17 8 0.000388358 -0.001355743 -0.000299057 18 1 -0.000089131 0.000023596 0.000077713 19 1 -0.000308959 0.000012144 0.000404806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796009 RMS 0.001059473 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= -0.0000085208 Current lowest Hessian eigenvalue = 0.0000446056 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009890708 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61546 # 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 -3.064210 0.270752 -0.584691 2 6 0 -2.202866 1.199231 -0.121157 3 6 0 -0.954671 0.832148 0.559024 4 6 0 -0.642877 -0.607406 0.688239 5 6 0 -1.618758 -1.557437 0.136711 6 6 0 -2.764887 -1.146060 -0.444090 7 1 0 -3.996153 0.542512 -1.076110 8 1 0 -2.403785 2.266105 -0.227805 9 1 0 -1.382399 -2.615909 0.241812 10 1 0 -3.499173 -1.853495 -0.828929 11 6 0 0.513993 -1.057708 1.227019 12 6 0 -0.104930 1.797680 0.971978 13 1 0 0.798337 1.616593 1.539033 14 1 0 0.772942 -2.106914 1.269461 15 16 0 1.988363 -0.156643 -0.633722 16 8 0 1.493087 1.181943 -0.622561 17 8 0 3.218498 -0.682878 -0.157296 18 1 0 1.185030 -0.448644 1.819438 19 1 0 -0.269017 2.849099 0.774353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348647 0.000000 3 C 2.464427 1.468124 0.000000 4 C 2.873041 2.520441 1.478590 0.000000 5 C 2.439678 2.829646 2.515845 1.469383 0.000000 6 C 1.454896 2.433217 2.862940 2.464801 1.349137 7 H 1.088055 2.135203 3.465280 3.959760 3.395987 8 H 2.131891 1.090854 2.185238 3.492420 3.920282 9 H 3.441571 3.919210 3.488935 2.186384 1.089621 10 H 2.182034 3.391236 3.951402 3.465972 2.134495 11 C 4.225001 3.780565 2.484903 1.353294 2.446861 12 C 3.675876 2.440168 1.350868 2.480793 3.774409 13 H 4.608770 3.455090 2.156110 2.783365 4.228868 14 H 4.880052 4.660455 3.482449 2.142635 2.702827 15 S 5.070854 4.434808 3.325928 2.978958 3.945519 16 O 4.647650 3.729849 2.740441 3.079335 4.214769 17 O 6.369026 5.738888 4.497083 3.953586 4.924464 18 H 4.934917 4.237834 2.794171 2.155472 3.452857 19 H 4.038313 2.695139 2.141163 3.477731 4.652521 6 7 8 9 10 6 C 0.000000 7 H 2.183287 0.000000 8 H 3.438029 2.495201 0.000000 9 H 2.131241 4.306304 5.009774 0.000000 10 H 1.089835 2.459458 4.304919 2.491685 0.000000 11 C 3.681231 5.310981 4.655929 2.644793 4.578832 12 C 4.212627 4.572934 2.635078 4.652402 5.300493 13 H 4.925606 5.565946 3.714454 4.934822 6.009771 14 H 4.046693 5.938470 5.608627 2.441440 4.766385 15 S 4.858836 6.041436 5.032439 4.263401 5.747213 16 O 4.856108 5.544937 4.064093 4.841409 5.846292 17 O 6.008135 7.375431 6.349137 5.006411 6.851900 18 H 4.605626 6.017578 4.943749 3.711824 5.561404 19 H 4.865724 4.757741 2.429287 5.602636 5.926112 11 12 13 14 15 11 C 0.000000 12 C 2.932806 0.000000 13 H 2.707413 1.081775 0.000000 14 H 1.081522 4.013105 3.733339 0.000000 15 S 2.539299 3.283218 3.046537 2.983775 0.000000 16 O 3.065225 2.339945 2.311728 3.861986 1.427317 17 O 3.061237 4.298093 3.744633 3.169268 1.420260 18 H 1.082686 2.725465 2.119755 1.795036 2.597807 19 H 4.010131 1.082341 1.800848 5.088504 4.014091 16 17 18 19 16 O 0.000000 17 O 2.582843 0.000000 18 H 2.952469 2.845582 0.000000 19 H 2.799248 5.050307 3.752541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126314 0.6693482 0.5805761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5993258072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687431331636E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225431 -0.000175152 -0.000290874 2 6 -0.000719235 -0.000028028 0.000314439 3 6 -0.000828276 0.000207953 0.000732136 4 6 -0.000540033 0.000130985 0.000641720 5 6 -0.000085578 0.000001117 -0.000059005 6 6 0.000043749 -0.000153925 -0.000437751 7 1 -0.000000793 -0.000029013 -0.000060730 8 1 -0.000080688 -0.000006428 0.000030886 9 1 0.000012103 0.000003667 -0.000022685 10 1 0.000032929 -0.000017261 -0.000075858 11 6 -0.001472520 0.000045677 0.002331620 12 6 -0.001980426 0.000560959 0.002170548 13 1 -0.000120791 0.000060786 0.000052377 14 1 -0.000152248 0.000008236 0.000279294 15 16 0.003719157 0.000573361 -0.003175636 16 8 0.002404663 0.000170908 -0.002575086 17 8 0.000363529 -0.001391022 -0.000306441 18 1 -0.000090410 0.000031829 0.000085979 19 1 -0.000279703 0.000005352 0.000365068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719157 RMS 0.001015419 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008547902 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88472 # 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 -3.065636 0.269752 -0.586506 2 6 0 -2.207670 1.199003 -0.119141 3 6 0 -0.959712 0.833772 0.563789 4 6 0 -0.646058 -0.606710 0.692480 5 6 0 -1.619464 -1.557428 0.136290 6 6 0 -2.764430 -1.147176 -0.446911 7 1 0 -3.996479 0.540322 -1.080729 8 1 0 -2.410031 2.265672 -0.225149 9 1 0 -1.381451 -2.615669 0.240222 10 1 0 -3.496621 -1.854975 -0.834945 11 6 0 0.504599 -1.057152 1.241405 12 6 0 -0.117471 1.800670 0.985298 13 1 0 0.791453 1.619735 1.542923 14 1 0 0.762512 -2.106266 1.289136 15 16 0 1.997006 -0.155129 -0.641135 16 8 0 1.504422 1.182526 -0.634399 17 8 0 3.220277 -0.689614 -0.158734 18 1 0 1.179499 -0.444770 1.825386 19 1 0 -0.289172 2.852880 0.799406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348348 0.000000 3 C 2.464997 1.468736 0.000000 4 C 2.873734 2.521500 1.479841 0.000000 5 C 2.439761 2.830043 2.517115 1.469943 0.000000 6 C 1.455300 2.433510 2.864032 2.465323 1.348843 7 H 1.088087 2.135029 3.465906 3.960464 3.395864 8 H 2.131688 1.090858 2.185448 3.493454 3.920680 9 H 3.441745 3.919630 3.490158 2.186609 1.089645 10 H 2.182186 3.391247 3.952433 3.466541 2.134374 11 C 4.224749 3.781233 2.485753 1.352120 2.446057 12 C 3.675044 2.439410 1.349789 2.482060 3.775396 13 H 4.608042 3.454593 2.154767 2.783298 4.229125 14 H 4.880390 4.661548 3.483678 2.142134 2.702607 15 S 5.080733 4.448084 3.342447 2.994702 3.955969 16 O 4.660566 3.747718 2.762108 3.096213 4.226106 17 O 6.373074 5.747265 4.507223 3.959796 4.925772 18 H 4.934464 4.237463 2.793300 2.154614 3.453295 19 H 4.037580 2.694378 2.140545 3.479592 4.654054 6 7 8 9 10 6 C 0.000000 7 H 2.183419 0.000000 8 H 3.438359 2.495129 0.000000 9 H 2.131021 4.306223 5.010193 0.000000 10 H 1.089795 2.459210 4.304912 2.491703 0.000000 11 C 3.680362 5.310737 4.656932 2.643582 4.577937 12 C 4.212767 4.572050 2.633864 4.653690 5.300536 13 H 4.925397 5.565337 3.713868 4.935300 6.009613 14 H 4.046360 5.938744 5.609985 2.440551 4.766034 15 S 4.867561 6.049691 5.045325 4.271419 5.753866 16 O 4.866802 5.556217 4.082112 4.849692 5.854662 17 O 6.009087 7.378644 6.359128 5.004474 6.850697 18 H 4.605571 6.017197 4.943270 3.712683 5.561667 19 H 4.866278 4.756780 2.427462 5.604533 5.926444 11 12 13 14 15 11 C 0.000000 12 C 2.935934 0.000000 13 H 2.709045 1.081585 0.000000 14 H 1.081405 4.016321 3.734747 0.000000 15 S 2.566103 3.307786 3.061636 3.009462 0.000000 16 O 3.087789 2.374038 2.332425 3.881568 1.425484 17 O 3.077398 4.318667 3.758712 3.184940 1.419429 18 H 1.082376 2.725781 2.119563 1.794996 2.614563 19 H 4.014198 1.082212 1.800337 5.093035 4.043499 16 17 18 19 16 O 0.000000 17 O 2.583665 0.000000 18 H 2.967189 2.856826 0.000000 19 H 2.839517 5.077749 3.752882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993307 0.6659372 0.5787950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2030048215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737387125997E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227434 -0.000180669 -0.000280207 2 6 -0.000734694 -0.000038820 0.000345484 3 6 -0.000837364 0.000193808 0.000728493 4 6 -0.000553108 0.000146061 0.000648886 5 6 -0.000081462 0.000013932 -0.000038324 6 6 0.000065650 -0.000152676 -0.000457790 7 1 -0.000001697 -0.000029078 -0.000057849 8 1 -0.000083900 -0.000007530 0.000037985 9 1 0.000013175 0.000005255 -0.000019297 10 1 0.000037886 -0.000017428 -0.000080047 11 6 -0.001363474 0.000134767 0.002139945 12 6 -0.001823415 0.000477545 0.001972814 13 1 -0.000115875 0.000052119 0.000065452 14 1 -0.000138257 0.000016861 0.000256228 15 16 0.003574597 0.000547006 -0.002993894 16 8 0.002278379 0.000190930 -0.002370105 17 8 0.000329363 -0.001391688 -0.000309357 18 1 -0.000089533 0.000037955 0.000090060 19 1 -0.000248836 0.000001651 0.000321523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574597 RMS 0.000958107 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007520614 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15400 # 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 -3.067183 0.268614 -0.588372 2 6 0 -2.212844 1.198715 -0.116776 3 6 0 -0.965196 0.835348 0.568819 4 6 0 -0.649589 -0.605829 0.697014 5 6 0 -1.620154 -1.557344 0.135995 6 6 0 -2.763821 -1.148330 -0.450049 7 1 0 -3.996908 0.537967 -1.085419 8 1 0 -2.416931 2.265153 -0.221790 9 1 0 -1.380372 -2.615317 0.238786 10 1 0 -3.493576 -1.856599 -0.841693 11 6 0 0.495389 -1.056014 1.255479 12 6 0 -0.129734 1.803412 0.998208 13 1 0 0.783907 1.622701 1.547836 14 1 0 0.752452 -2.104976 1.308365 15 16 0 2.005847 -0.153611 -0.648584 16 8 0 1.515895 1.183291 -0.646009 17 8 0 3.222011 -0.696780 -0.160273 18 1 0 1.173444 -0.440469 1.831914 19 1 0 -0.308352 2.856179 0.823009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348105 0.000000 3 C 2.465488 1.469252 0.000000 4 C 2.874305 2.522380 1.480889 0.000000 5 C 2.439820 2.830378 2.518191 1.470416 0.000000 6 C 1.455642 2.433777 2.864983 2.465774 1.348597 7 H 1.088115 2.134887 3.466442 3.961046 3.395753 8 H 2.131520 1.090857 2.185621 3.494315 3.921014 9 H 3.441886 3.919984 3.491187 2.186792 1.089664 10 H 2.182318 3.391272 3.953332 3.467032 2.134276 11 C 4.224493 3.781721 2.486375 1.351119 2.445424 12 C 3.674432 2.438892 1.348895 2.483024 3.776168 13 H 4.607367 3.454158 2.153545 2.783011 4.229124 14 H 4.880692 4.662444 3.484645 2.141708 2.702520 15 S 5.090926 4.461946 3.359643 3.011058 3.966600 16 O 4.673816 3.766141 2.784363 3.113515 4.237619 17 O 6.377242 5.756078 4.517930 3.966421 4.926957 18 H 4.933913 4.236893 2.792293 2.153785 3.453656 19 H 4.037157 2.693970 2.140050 3.481065 4.655320 6 7 8 9 10 6 C 0.000000 7 H 2.183529 0.000000 8 H 3.438648 2.495065 0.000000 9 H 2.130839 4.306156 5.010546 0.000000 10 H 1.089757 2.459003 4.304914 2.491730 0.000000 11 C 3.679647 5.310490 4.657690 2.642644 4.577216 12 C 4.212915 4.571421 2.633035 4.654673 5.300599 13 H 4.925092 5.564788 3.713446 4.935434 6.009345 14 H 4.046155 5.939004 5.611095 2.439956 4.765836 15 S 4.876332 6.058231 5.059006 4.279474 5.760305 16 O 4.877584 5.567810 4.100916 4.858049 5.862936 17 O 6.009830 7.381956 6.369811 5.002195 6.848987 18 H 4.605484 6.016702 4.942559 3.713488 5.561895 19 H 4.866837 4.756222 2.426319 5.606051 5.926817 11 12 13 14 15 11 C 0.000000 12 C 2.938245 0.000000 13 H 2.710024 1.081428 0.000000 14 H 1.081295 4.018699 3.735493 0.000000 15 S 2.592542 3.332052 3.077773 3.034547 0.000000 16 O 3.109916 2.407508 2.354112 3.900656 1.423856 17 O 3.093198 4.339036 3.773855 3.199787 1.418638 18 H 1.082096 2.725498 2.118752 1.794970 2.632120 19 H 4.017249 1.082090 1.799965 5.096463 4.071848 16 17 18 19 16 O 0.000000 17 O 2.584847 0.000000 18 H 2.982276 2.868995 0.000000 19 H 2.878271 5.104295 3.752533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863312 0.6624810 0.5769826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8090814542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783992037952E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225138 -0.000182380 -0.000264639 2 6 -0.000738265 -0.000047103 0.000366808 3 6 -0.000833132 0.000179492 0.000714274 4 6 -0.000555920 0.000155899 0.000644559 5 6 -0.000076141 0.000023429 -0.000019425 6 6 0.000085392 -0.000149397 -0.000466955 7 1 -0.000002519 -0.000028789 -0.000054096 8 1 -0.000085712 -0.000008539 0.000043561 9 1 0.000013821 0.000006441 -0.000015891 10 1 0.000041942 -0.000016981 -0.000082167 11 6 -0.001245295 0.000202199 0.001936867 12 6 -0.001666695 0.000408482 0.001772261 13 1 -0.000110178 0.000044813 0.000073657 14 1 -0.000122965 0.000023172 0.000230407 15 16 0.003386791 0.000508424 -0.002785516 16 8 0.002149724 0.000204025 -0.002154832 17 8 0.000290615 -0.001365558 -0.000308376 18 1 -0.000086905 0.000041987 0.000090928 19 1 -0.000219422 0.000000383 0.000278576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386791 RMS 0.000894395 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006716629 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # 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 -3.068845 0.267346 -0.590271 2 6 0 -2.218386 1.198370 -0.114073 3 6 0 -0.971095 0.836894 0.574105 4 6 0 -0.653438 -0.604780 0.701824 5 6 0 -1.620826 -1.557196 0.135823 6 6 0 -2.763054 -1.149524 -0.453480 7 1 0 -3.997446 0.535446 -1.090145 8 1 0 -2.424487 2.264547 -0.217742 9 1 0 -1.379167 -2.614864 0.237514 10 1 0 -3.490045 -1.858354 -0.849127 11 6 0 0.486381 -1.054355 1.269190 12 6 0 -0.141775 1.805976 1.010698 13 1 0 0.775777 1.625551 1.553611 14 1 0 0.742847 -2.103100 1.326961 15 16 0 2.014843 -0.152108 -0.656044 16 8 0 1.527570 1.184221 -0.657366 17 8 0 3.223680 -0.704332 -0.161914 18 1 0 1.166952 -0.435786 1.838915 19 1 0 -0.326627 2.859105 0.845109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465910 1.469689 0.000000 4 C 2.874771 2.523113 1.481770 0.000000 5 C 2.439861 2.830665 2.519108 1.470814 0.000000 6 C 1.455933 2.434022 2.865816 2.466162 1.348391 7 H 1.088141 2.134769 3.466900 3.961523 3.395655 8 H 2.131382 1.090853 2.185764 3.495033 3.921301 9 H 3.442002 3.920288 3.492055 2.186940 1.089680 10 H 2.182433 3.391310 3.954119 3.467454 2.134198 11 C 4.224231 3.782056 2.486806 1.350262 2.444932 12 C 3.673994 2.438567 1.348150 2.483737 3.776761 13 H 4.606742 3.453790 2.152435 2.782548 4.228913 14 H 4.880962 4.663172 3.485391 2.141347 2.702549 15 S 5.101387 4.476355 3.377457 3.027943 3.977362 16 O 4.687451 3.785175 2.807220 3.131248 4.249342 17 O 6.381498 5.765297 4.529155 3.973411 4.928008 18 H 4.933287 4.236170 2.791184 2.152987 3.453953 19 H 4.036991 2.693849 2.139655 3.482217 4.656367 6 7 8 9 10 6 C 0.000000 7 H 2.183619 0.000000 8 H 3.438907 2.495010 0.000000 9 H 2.130689 4.306103 5.010849 0.000000 10 H 1.089722 2.458826 4.304925 2.491767 0.000000 11 C 3.679059 5.310239 4.658244 2.641934 4.576641 12 C 4.213063 4.570994 2.632514 4.655404 5.300677 13 H 4.924711 5.564300 3.713179 4.935283 6.008992 14 H 4.046062 5.939251 5.611992 2.439619 4.765777 15 S 4.885096 6.067025 5.073459 4.287530 5.766485 16 O 4.888495 5.579786 4.120574 4.866516 5.871158 17 O 6.010340 7.385345 6.381156 4.999588 6.846761 18 H 4.605371 6.016119 4.941667 3.714242 5.562094 19 H 4.867403 4.755997 2.425731 5.607259 5.927231 11 12 13 14 15 11 C 0.000000 12 C 2.939880 0.000000 13 H 2.710451 1.081299 0.000000 14 H 1.081192 4.020380 3.735678 0.000000 15 S 2.618544 3.356058 3.094824 3.058864 0.000000 16 O 3.131600 2.440436 2.376634 3.919161 1.422397 17 O 3.108599 4.359238 3.789936 3.213694 1.417887 18 H 1.081846 2.724740 2.117434 1.794964 2.650323 19 H 4.019453 1.081975 1.799701 5.098964 4.099188 16 17 18 19 16 O 0.000000 17 O 2.586290 0.000000 18 H 2.997648 2.881938 0.000000 19 H 2.915598 5.129996 3.751631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736323 0.6589914 0.5751389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4179067075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827130009031E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219833 -0.000181060 -0.000245730 2 6 -0.000732161 -0.000053563 0.000378993 3 6 -0.000817762 0.000165971 0.000691682 4 6 -0.000549167 0.000161363 0.000629800 5 6 -0.000069942 0.000030367 -0.000003679 6 6 0.000101664 -0.000144630 -0.000465738 7 1 -0.000003222 -0.000028223 -0.000049872 8 1 -0.000086253 -0.000009514 0.000047531 9 1 0.000014167 0.000007306 -0.000012757 10 1 0.000044976 -0.000016064 -0.000082261 11 6 -0.001126500 0.000249020 0.001735753 12 6 -0.001519127 0.000354373 0.001580181 13 1 -0.000104135 0.000039144 0.000077748 14 1 -0.000107728 0.000027289 0.000204121 15 16 0.003174620 0.000461363 -0.002567837 16 8 0.002025885 0.000211948 -0.001942341 17 8 0.000250653 -0.001319908 -0.000303992 18 1 -0.000083050 0.000044119 0.000089479 19 1 -0.000193085 0.000000698 0.000238919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174620 RMS 0.000828880 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006100618 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69255 # 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 -3.070619 0.265955 -0.592182 2 6 0 -2.224286 1.197967 -0.111052 3 6 0 -0.977380 0.838423 0.579625 4 6 0 -0.657565 -0.603578 0.706879 5 6 0 -1.621472 -1.556989 0.135764 6 6 0 -2.762127 -1.150756 -0.457168 7 1 0 -3.998101 0.532759 -1.094870 8 1 0 -2.432684 2.263853 -0.213044 9 1 0 -1.377839 -2.614320 0.236402 10 1 0 -3.486054 -1.860228 -0.857168 11 6 0 0.477590 -1.052245 1.282498 12 6 0 -0.153652 1.808433 1.022767 13 1 0 0.767130 1.628365 1.560094 14 1 0 0.733745 -2.100708 1.344788 15 16 0 2.023953 -0.150640 -0.663493 16 8 0 1.539507 1.185307 -0.668451 17 8 0 3.225270 -0.712227 -0.163653 18 1 0 1.160104 -0.430782 1.846299 19 1 0 -0.344117 2.861761 0.865734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466273 1.470062 0.000000 4 C 2.875148 2.523725 1.482512 0.000000 5 C 2.439889 2.830916 2.519894 1.471150 0.000000 6 C 1.456182 2.434250 2.866548 2.466494 1.348217 7 H 1.088165 2.134671 3.467293 3.961911 3.395567 8 H 2.131268 1.090846 2.185884 3.495636 3.921552 9 H 3.442098 3.920552 3.492793 2.187059 1.089694 10 H 2.182535 3.391357 3.954812 3.467818 2.134135 11 C 4.223963 3.782270 2.487085 1.349525 2.444550 12 C 3.673689 2.438388 1.347524 2.484252 3.777213 13 H 4.606167 3.453482 2.151428 2.781961 4.228549 14 H 4.881202 4.663762 3.485960 2.141044 2.702669 15 S 5.112074 4.491266 3.395819 3.045261 3.988202 16 O 4.701520 3.804864 2.830679 3.149408 4.261308 17 O 6.385820 5.774882 4.540841 3.980709 4.928913 18 H 4.932611 4.235344 2.790014 2.152221 3.454192 19 H 4.037021 2.693948 2.139340 3.483110 4.657236 6 7 8 9 10 6 C 0.000000 7 H 2.183693 0.000000 8 H 3.439140 2.494962 0.000000 9 H 2.130567 4.306062 5.011115 0.000000 10 H 1.089688 2.458674 4.304942 2.491811 0.000000 11 C 3.678575 5.309984 4.658632 2.641403 4.576186 12 C 4.213211 4.570724 2.632228 4.655936 5.300767 13 H 4.924279 5.563867 3.713042 4.934920 6.008578 14 H 4.046057 5.939482 5.612710 2.439488 4.765831 15 S 4.893810 6.076040 5.088644 4.295546 5.772381 16 O 4.899581 5.592205 4.141130 4.875124 5.879384 17 O 6.010606 7.388792 6.393116 4.996660 6.844029 18 H 4.605239 6.015477 4.940656 3.714937 5.562269 19 H 4.867971 4.756029 2.425566 5.608217 5.927675 11 12 13 14 15 11 C 0.000000 12 C 2.940987 0.000000 13 H 2.710455 1.081196 0.000000 14 H 1.081097 4.021511 3.735433 0.000000 15 S 2.644052 3.379853 3.112685 3.082304 0.000000 16 O 3.152857 2.472911 2.399850 3.937040 1.421080 17 O 3.123573 4.379318 3.806852 3.226604 1.417174 18 H 1.081626 2.723645 2.115757 1.794979 2.669040 19 H 4.020987 1.081867 1.799520 5.100723 4.125633 16 17 18 19 16 O 0.000000 17 O 2.587905 0.000000 18 H 3.013247 2.895519 0.000000 19 H 2.951653 5.154954 3.750337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612295 0.6554797 0.5732636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0296608119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866866037785E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212759 -0.000177492 -0.000224612 2 6 -0.000718279 -0.000058661 0.000382808 3 6 -0.000793571 0.000153677 0.000662544 4 6 -0.000534095 0.000163418 0.000606006 5 6 -0.000062919 0.000035443 0.000008101 6 6 0.000113712 -0.000138798 -0.000455152 7 1 -0.000003827 -0.000027456 -0.000045430 8 1 -0.000085664 -0.000010475 0.000049926 9 1 0.000014339 0.000007931 -0.000010100 10 1 0.000046938 -0.000014836 -0.000080500 11 6 -0.001012545 0.000278250 0.001545063 12 6 -0.001385031 0.000313497 0.001403286 13 1 -0.000098098 0.000035025 0.000078707 14 1 -0.000093413 0.000029580 0.000178922 15 16 0.002952366 0.000409573 -0.002352492 16 8 0.001910051 0.000216011 -0.001740750 17 8 0.000211665 -0.001261200 -0.000296716 18 1 -0.000078446 0.000044689 0.000086482 19 1 -0.000170424 0.000001824 0.000203907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952366 RMS 0.000764555 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658756 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96183 # 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 -3.072502 0.264449 -0.594082 2 6 0 -2.230525 1.197508 -0.107743 3 6 0 -0.984011 0.839948 0.585348 4 6 0 -0.661926 -0.602235 0.712133 5 6 0 -1.622083 -1.556729 0.135801 6 6 0 -2.761054 -1.152025 -0.461064 7 1 0 -3.998881 0.529907 -1.099557 8 1 0 -2.441491 2.263067 -0.207758 9 1 0 -1.376381 -2.613689 0.235431 10 1 0 -3.481646 -1.862207 -0.865708 11 6 0 0.469026 -1.049750 1.295375 12 6 0 -0.165424 1.810843 1.034431 13 1 0 0.758022 1.631225 1.567150 14 1 0 0.725166 -2.097874 1.361767 15 16 0 2.033140 -0.149227 -0.670914 16 8 0 1.551757 1.186541 -0.679248 17 8 0 3.226768 -0.720420 -0.165480 18 1 0 1.152969 -0.425518 1.853993 19 1 0 -0.360972 2.864239 0.884972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466587 1.470381 0.000000 4 C 2.875451 2.524237 1.483141 0.000000 5 C 2.439905 2.831137 2.520574 1.471435 0.000000 6 C 1.456398 2.434462 2.867197 2.466779 1.348068 7 H 1.088187 2.134589 3.467632 3.962226 3.395487 8 H 2.131172 1.090838 2.185985 3.496142 3.921773 9 H 3.442180 3.920785 3.493424 2.187153 1.089706 10 H 2.182624 3.391412 3.955426 3.468132 2.134084 11 C 4.223695 3.782392 2.487251 1.348886 2.444254 12 C 3.673485 2.438315 1.346995 2.484619 3.777556 13 H 4.605639 3.453229 2.150519 2.781303 4.228086 14 H 4.881414 4.664237 3.486390 2.140790 2.702852 15 S 5.122950 4.506628 3.414654 3.062909 3.999063 16 O 4.716067 3.825232 2.854725 3.167973 4.273535 17 O 6.390185 5.784792 4.552928 3.988246 4.929658 18 H 4.931910 4.234460 2.788826 2.151491 3.454379 19 H 4.037190 2.694198 2.139089 3.483803 4.657963 6 7 8 9 10 6 C 0.000000 7 H 2.183755 0.000000 8 H 3.439352 2.494917 0.000000 9 H 2.130466 4.306030 5.011350 0.000000 10 H 1.089655 2.458542 4.304964 2.491862 0.000000 11 C 3.678173 5.309728 4.658893 2.641006 4.575826 12 C 4.213358 4.570568 2.632113 4.656318 5.300864 13 H 4.923822 5.563484 3.713005 4.934414 6.008132 14 H 4.046118 5.939694 5.613282 2.439507 4.765968 15 S 4.902442 6.085247 5.104507 4.303471 5.777985 16 O 4.910890 5.605124 4.162600 4.883890 5.887681 17 O 6.010629 7.392281 6.405633 4.993413 6.840820 18 H 4.605092 6.014803 4.939580 3.715568 5.562419 19 H 4.868530 4.756242 2.425701 5.608980 5.928135 11 12 13 14 15 11 C 0.000000 12 C 2.941702 0.000000 13 H 2.710167 1.081113 0.000000 14 H 1.081008 4.022234 3.734895 0.000000 15 S 2.669024 3.403492 3.131272 3.104805 0.000000 16 O 3.173711 2.505027 2.423646 3.954286 1.419886 17 O 3.138104 4.399323 3.824519 3.238499 1.416500 18 H 1.081432 2.722343 2.113872 1.795014 2.688158 19 H 4.022019 1.081767 1.799400 5.101921 4.151328 16 17 18 19 16 O 0.000000 17 O 2.589617 0.000000 18 H 3.029039 2.909618 0.000000 19 H 2.986634 5.179296 3.748803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491175 0.6519557 0.5713567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6444247202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903370764775E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204978 -0.000172388 -0.000202106 2 6 -0.000698258 -0.000062651 0.000379153 3 6 -0.000762831 0.000142737 0.000628511 4 6 -0.000512348 0.000162946 0.000574976 5 6 -0.000055066 0.000039167 0.000015660 6 6 0.000121299 -0.000132263 -0.000436665 7 1 -0.000004379 -0.000026560 -0.000040925 8 1 -0.000084099 -0.000011406 0.000050852 9 1 0.000014451 0.000008385 -0.000008041 10 1 0.000047848 -0.000013444 -0.000077175 11 6 -0.000906629 0.000293718 0.001369595 12 6 -0.001265770 0.000283044 0.001244953 13 1 -0.000092315 0.000032153 0.000077525 14 1 -0.000080485 0.000030499 0.000155748 15 16 0.002730491 0.000356507 -0.002146787 16 8 0.001803068 0.000217101 -0.001554669 17 8 0.000174878 -0.001194839 -0.000287109 18 1 -0.000073493 0.000044098 0.000082547 19 1 -0.000151384 0.000003196 0.000173958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730491 RMS 0.000703269 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379758 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.23111 # 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 -3.074498 0.262834 -0.595945 2 6 0 -2.237079 1.196991 -0.104183 3 6 0 -0.990950 0.841479 0.591237 4 6 0 -0.666469 -0.600761 0.717530 5 6 0 -1.622643 -1.556417 0.135908 6 6 0 -2.759850 -1.153329 -0.465111 7 1 0 -3.999799 0.526895 -1.104163 8 1 0 -2.450861 2.262186 -0.201966 9 1 0 -1.374780 -2.612975 0.234563 10 1 0 -3.476879 -1.864283 -0.874618 11 6 0 0.460695 -1.046929 1.307812 12 6 0 -0.177147 1.813259 1.045719 13 1 0 0.748491 1.634199 1.574674 14 1 0 0.717108 -2.094665 1.377862 15 16 0 2.042368 -0.147884 -0.678295 16 8 0 1.564360 1.187918 -0.689750 17 8 0 3.228162 -0.728872 -0.167389 18 1 0 1.145605 -0.420053 1.861937 19 1 0 -0.377347 2.866614 0.902952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875694 2.524665 1.483676 0.000000 5 C 2.439911 2.831330 2.521164 1.471677 0.000000 6 C 1.456585 2.434659 2.867776 2.467025 1.347940 7 H 1.088207 2.134518 3.467926 3.962481 3.395413 8 H 2.131091 1.090828 2.186074 3.496568 3.921968 9 H 3.442247 3.920988 3.493966 2.187229 1.089717 10 H 2.182704 3.391470 3.955973 3.468404 2.134042 11 C 4.223429 3.782445 2.487336 1.348331 2.444020 12 C 3.673352 2.438315 1.346546 2.484881 3.777821 13 H 4.605157 3.453019 2.149700 2.780621 4.227571 14 H 4.881597 4.664619 3.486715 2.140578 2.703071 15 S 5.133984 4.522384 3.433886 3.080783 4.009888 16 O 4.731129 3.846285 2.879333 3.186912 4.286033 17 O 6.394581 5.794980 4.565350 3.995954 4.930226 18 H 4.931205 4.233557 2.787653 2.150799 3.454518 19 H 4.037448 2.694544 2.138889 3.484345 4.658575 6 7 8 9 10 6 C 0.000000 7 H 2.183807 0.000000 8 H 3.439544 2.494875 0.000000 9 H 2.130382 4.306007 5.011557 0.000000 10 H 1.089625 2.458428 4.304987 2.491916 0.000000 11 C 3.677837 5.309477 4.659059 2.640706 4.575538 12 C 4.213503 4.570491 2.632115 4.656592 5.300966 13 H 4.923362 5.563141 3.713041 4.933829 6.007675 14 H 4.046220 5.939884 5.613736 2.439626 4.766159 15 S 4.910974 6.094627 5.120980 4.311252 5.783309 16 O 4.922468 5.618590 4.184971 4.892820 5.896117 17 O 6.010415 7.395803 6.418639 4.989838 6.837171 18 H 4.604935 6.014119 4.938488 3.716126 5.562543 19 H 4.869072 4.756569 2.426033 5.609592 5.928595 11 12 13 14 15 11 C 0.000000 12 C 2.942144 0.000000 13 H 2.709703 1.081047 0.000000 14 H 1.080927 4.022670 3.734186 0.000000 15 S 2.693435 3.427033 3.150525 3.126348 0.000000 16 O 3.194194 2.536878 2.447943 3.970920 1.418799 17 O 3.152182 4.419297 3.842870 3.249397 1.415866 18 H 1.081263 2.720949 2.111911 1.795066 2.707589 19 H 4.022692 1.081675 1.799325 5.102711 4.176430 16 17 18 19 16 O 0.000000 17 O 2.591367 0.000000 18 H 3.045001 2.924136 0.000000 19 H 3.020753 5.203157 3.747161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372909 0.6484281 0.5694188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2622383379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936870064686E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000197273 -0.000166358 -0.000178893 2 6 -0.000673492 -0.000065647 0.000369088 3 6 -0.000727630 0.000133119 0.000591180 4 6 -0.000485747 0.000160646 0.000538744 5 6 -0.000046431 0.000041881 0.000019234 6 6 0.000124621 -0.000125330 -0.000412046 7 1 -0.000004929 -0.000025592 -0.000036456 8 1 -0.000081717 -0.000012263 0.000050480 9 1 0.000014578 0.000008719 -0.000006611 10 1 0.000047783 -0.000012018 -0.000072656 11 6 -0.000810326 0.000299201 0.001211545 12 6 -0.001160962 0.000260021 0.001106175 13 1 -0.000086926 0.000030157 0.000075054 14 1 -0.000069118 0.000030486 0.000135049 15 16 0.002516221 0.000305009 -0.001954897 16 8 0.001704518 0.000215890 -0.001386255 17 8 0.000140899 -0.001125111 -0.000275728 18 1 -0.000068510 0.000042724 0.000078104 19 1 -0.000135557 0.000004464 0.000148889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516221 RMS 0.000646066 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244802 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50040 # 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 -3.076611 0.261116 -0.597742 2 6 0 -2.243917 1.196415 -0.100419 3 6 0 -0.998156 0.843021 0.597247 4 6 0 -0.671148 -0.599165 0.723011 5 6 0 -1.623139 -1.556055 0.136056 6 6 0 -2.758539 -1.154665 -0.469249 7 1 0 -4.000870 0.523725 -1.108641 8 1 0 -2.460735 2.261206 -0.195769 9 1 0 -1.373018 -2.612181 0.233751 10 1 0 -3.471818 -1.866444 -0.883763 11 6 0 0.452594 -1.043833 1.319806 12 6 0 -0.188870 1.815716 1.056671 13 1 0 0.738564 1.637338 1.582596 14 1 0 0.709555 -2.091138 1.393076 15 16 0 2.051612 -0.146624 -0.685624 16 8 0 1.577343 1.189432 -0.699956 17 8 0 3.229441 -0.737547 -0.169365 18 1 0 1.138055 -0.414431 1.870087 19 1 0 -0.393386 2.868941 0.919828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467101 1.470900 0.000000 4 C 2.875886 2.525024 1.484133 0.000000 5 C 2.439908 2.831498 2.521680 1.471884 0.000000 6 C 1.456749 2.434841 2.868295 2.467239 1.347829 7 H 1.088226 2.134458 3.468184 3.962686 3.395344 8 H 2.131020 1.090817 2.186152 3.496927 3.922137 9 H 3.442303 3.921166 3.494435 2.187289 1.089728 10 H 2.182776 3.391531 3.956463 3.468641 2.134007 11 C 4.223171 3.782449 2.487365 1.347847 2.443830 12 C 3.673270 2.438362 1.346161 2.485070 3.778029 13 H 4.604717 3.452846 2.148964 2.779949 4.227041 14 H 4.881752 4.664925 3.486962 2.140400 2.703307 15 S 5.145158 4.538478 3.453439 3.098785 4.020628 16 O 4.746736 3.868012 2.904467 3.206186 4.298802 17 O 6.398995 5.805395 4.578042 4.003759 4.930596 18 H 4.930512 4.232665 2.786522 2.150146 3.454615 19 H 4.037755 2.694941 2.138728 3.484773 4.659097 6 7 8 9 10 6 C 0.000000 7 H 2.183850 0.000000 8 H 3.439717 2.494833 0.000000 9 H 2.130313 4.305988 5.011738 0.000000 10 H 1.089595 2.458328 4.305012 2.491971 0.000000 11 C 3.677551 5.309231 4.659156 2.640472 4.575305 12 C 4.213644 4.570466 2.632193 4.656789 5.301070 13 H 4.922914 5.562834 3.713126 4.933211 6.007223 14 H 4.046345 5.940050 5.614095 2.439801 4.766378 15 S 4.919402 6.104167 5.137985 4.318833 5.788378 16 O 4.934358 5.632642 4.208204 4.901908 5.904760 17 O 6.009978 7.399355 6.432055 4.985919 6.833129 18 H 4.604768 6.013444 4.937417 3.716610 5.562640 19 H 4.869589 4.756960 2.426485 5.610088 5.929044 11 12 13 14 15 11 C 0.000000 12 C 2.942403 0.000000 13 H 2.709154 1.080995 0.000000 14 H 1.080854 4.022915 3.733402 0.000000 15 S 2.717276 3.450527 3.170401 3.146942 0.000000 16 O 3.214338 2.568556 2.472694 3.986975 1.417809 17 O 3.165805 4.439276 3.861855 3.259334 1.415272 18 H 1.081117 2.719546 2.109976 1.795132 2.727263 19 H 4.023116 1.081589 1.799283 5.103217 4.201087 16 17 18 19 16 O 0.000000 17 O 2.593107 0.000000 18 H 3.061122 2.938990 0.000000 19 H 3.054215 5.226661 3.745509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257455 0.6449040 0.5674507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8831381052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967612407425E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190098 -0.000159884 -0.000155626 2 6 -0.000645203 -0.000067697 0.000353838 3 6 -0.000689770 0.000124669 0.000552028 4 6 -0.000456068 0.000157059 0.000499395 5 6 -0.000037222 0.000043786 0.000019465 6 6 0.000124171 -0.000118251 -0.000383178 7 1 -0.000005506 -0.000024598 -0.000032104 8 1 -0.000078680 -0.000012998 0.000049024 9 1 0.000014755 0.000008974 -0.000005765 10 1 0.000046876 -0.000010652 -0.000067339 11 6 -0.000724108 0.000297886 0.001071280 12 6 -0.001069249 0.000241856 0.000986331 13 1 -0.000081996 0.000028691 0.000071943 14 1 -0.000059290 0.000029903 0.000116942 15 16 0.002314198 0.000257220 -0.001778805 16 8 0.001613489 0.000212804 -0.001235991 17 8 0.000109824 -0.001055115 -0.000263145 18 1 -0.000063701 0.000040895 0.000073502 19 1 -0.000122422 0.000005453 0.000128204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314198 RMS 0.000593430 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230848 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76969 # 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 -3.078847 0.259300 -0.599446 2 6 0 -2.251004 1.195783 -0.096501 3 6 0 -1.005588 0.844580 0.603335 4 6 0 -0.675917 -0.597455 0.728520 5 6 0 -1.623554 -1.555644 0.136216 6 6 0 -2.757148 -1.156031 -0.473418 7 1 0 -4.002113 0.520402 -1.112945 8 1 0 -2.471046 2.260128 -0.189274 9 1 0 -1.371074 -2.611308 0.232943 10 1 0 -3.466531 -1.868684 -0.893011 11 6 0 0.444722 -1.040500 1.331367 12 6 0 -0.200634 1.818239 1.067335 13 1 0 0.728255 1.640672 1.590876 14 1 0 0.702484 -2.087340 1.407435 15 16 0 2.060849 -0.145454 -0.692897 16 8 0 1.590723 1.191076 -0.709873 17 8 0 3.230596 -0.746418 -0.171399 18 1 0 1.130354 -0.408683 1.878408 19 1 0 -0.409212 2.871258 0.935758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467314 1.471113 0.000000 4 C 2.876038 2.525323 1.484526 0.000000 5 C 2.439897 2.831643 2.522133 1.472062 0.000000 6 C 1.456892 2.435010 2.868763 2.467425 1.347731 7 H 1.088244 2.134405 3.468411 3.962850 3.395278 8 H 2.130957 1.090805 2.186223 3.497229 3.922283 9 H 3.442347 3.921320 3.494843 2.187337 1.089738 10 H 2.182841 3.391591 3.956904 3.468848 2.133978 11 C 4.222921 3.782421 2.487359 1.347422 2.443671 12 C 3.673222 2.438438 1.345830 2.485209 3.778197 13 H 4.604316 3.452702 2.148304 2.779311 4.226521 14 H 4.881881 4.665170 3.487153 2.140251 2.703544 15 S 5.156456 4.554852 3.473243 3.116829 4.031240 16 O 4.762907 3.890387 2.930086 3.225752 4.311834 17 O 6.403419 5.815986 4.590941 4.011595 4.930746 18 H 4.929842 4.231803 2.785449 2.149533 3.454673 19 H 4.038084 2.695361 2.138596 3.485118 4.659544 6 7 8 9 10 6 C 0.000000 7 H 2.183887 0.000000 8 H 3.439874 2.494792 0.000000 9 H 2.130253 4.305972 5.011895 0.000000 10 H 1.089567 2.458242 4.305035 2.492028 0.000000 11 C 3.677305 5.308995 4.659205 2.640282 4.575111 12 C 4.213782 4.570476 2.632318 4.656933 5.301173 13 H 4.922488 5.562557 3.713244 4.932595 6.006788 14 H 4.046480 5.940191 5.614379 2.440003 4.766607 15 S 4.927731 6.113863 5.155437 4.326165 5.793228 16 O 4.946595 5.647308 4.232240 4.911137 5.913669 17 O 6.009333 7.402934 6.445802 4.981633 6.828742 18 H 4.604594 6.012788 4.936390 3.717022 5.562707 19 H 4.870075 4.757378 2.427001 5.610495 5.929472 11 12 13 14 15 11 C 0.000000 12 C 2.942547 0.000000 13 H 2.708582 1.080953 0.000000 14 H 1.080787 4.023038 3.732611 0.000000 15 S 2.740551 3.474019 3.190873 3.166618 0.000000 16 O 3.234179 2.600146 2.497886 4.002496 1.416905 17 O 3.178976 4.459290 3.881433 3.268355 1.414717 18 H 1.080989 2.718189 2.108131 1.795209 2.747130 19 H 4.023377 1.081511 1.799265 5.103532 4.225431 16 17 18 19 16 O 0.000000 17 O 2.594807 0.000000 18 H 3.077397 2.954115 0.000000 19 H 3.087208 5.249912 3.743911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144769 0.6413892 0.5654540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5071784082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995848499247E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183598 -0.000153326 -0.000132961 2 6 -0.000614448 -0.000068848 0.000334719 3 6 -0.000650726 0.000117191 0.000512425 4 6 -0.000424913 0.000152558 0.000458854 5 6 -0.000027732 0.000045021 0.000017228 6 6 0.000120650 -0.000111213 -0.000351884 7 1 -0.000006108 -0.000023607 -0.000027951 8 1 -0.000075152 -0.000013563 0.000046728 9 1 0.000014974 0.000009177 -0.000005392 10 1 0.000045289 -0.000009407 -0.000061594 11 6 -0.000647712 0.000292193 0.000948097 12 6 -0.000988901 0.000226617 0.000883802 13 1 -0.000077533 0.000027495 0.000068624 14 1 -0.000050890 0.000029004 0.000101326 15 16 0.002126967 0.000214499 -0.001619063 16 8 0.001528955 0.000208197 -0.001103271 17 8 0.000081527 -0.000986928 -0.000249872 18 1 -0.000059199 0.000038835 0.000068922 19 1 -0.000111450 0.000006106 0.000111263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126967 RMS 0.000545468 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308581 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.03898 # 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 -3.081212 0.257391 -0.601035 2 6 0 -2.258302 1.195094 -0.092481 3 6 0 -1.013210 0.846156 0.609461 4 6 0 -0.680737 -0.595640 0.734008 5 6 0 -1.623876 -1.555185 0.136360 6 6 0 -2.755702 -1.157423 -0.477563 7 1 0 -4.003544 0.516931 -1.117035 8 1 0 -2.481718 2.258953 -0.182592 9 1 0 -1.368926 -2.610356 0.232087 10 1 0 -3.461085 -1.870994 -0.902239 11 6 0 0.437070 -1.036963 1.342512 12 6 0 -0.212471 1.820837 1.077759 13 1 0 0.717574 1.644210 1.599496 14 1 0 0.695868 -2.083308 1.420988 15 16 0 2.070064 -0.144374 -0.700108 16 8 0 1.604504 1.192846 -0.719511 17 8 0 3.231615 -0.755458 -0.173478 18 1 0 1.122524 -0.402833 1.886876 19 1 0 -0.424924 2.873586 0.950896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876157 2.525574 1.484865 0.000000 5 C 2.439880 2.831766 2.522533 1.472216 0.000000 6 C 1.457018 2.435166 2.869186 2.467587 1.347645 7 H 1.088262 2.134358 3.468613 3.962981 3.395215 8 H 2.130901 1.090794 2.186289 3.497483 3.922406 9 H 3.442381 3.921452 3.495200 2.187376 1.089747 10 H 2.182900 3.391650 3.957301 3.469030 2.133954 11 C 4.222681 3.782369 2.487330 1.347047 2.443534 12 C 3.673198 2.438533 1.345544 2.485316 3.778336 13 H 4.603952 3.452583 2.147714 2.778717 4.226024 14 H 4.881985 4.665365 3.487303 2.140126 2.703774 15 S 5.167870 4.571448 3.493236 3.134842 4.041691 16 O 4.779649 3.913367 2.956144 3.245570 4.325116 17 O 6.407843 5.826698 4.603987 4.019399 4.930655 18 H 4.929198 4.230983 2.784444 2.148961 3.454698 19 H 4.038419 2.695783 2.138488 3.485399 4.659932 6 7 8 9 10 6 C 0.000000 7 H 2.183917 0.000000 8 H 3.440015 2.494751 0.000000 9 H 2.130203 4.305957 5.012029 0.000000 10 H 1.089540 2.458167 4.305057 2.492084 0.000000 11 C 3.677089 5.308767 4.659220 2.640120 4.574946 12 C 4.213916 4.570506 2.632473 4.657040 5.301274 13 H 4.922090 5.562307 3.713383 4.932000 6.006374 14 H 4.046615 5.940309 5.614601 2.440213 4.766835 15 S 4.935972 6.123714 5.173251 4.333210 5.797904 16 O 4.959204 5.662605 4.257003 4.920485 5.922896 17 O 6.008495 7.406538 6.459793 4.976958 6.824057 18 H 4.604413 6.012157 4.935420 3.717366 5.562745 19 H 4.870529 4.757802 2.427544 5.610833 5.929875 11 12 13 14 15 11 C 0.000000 12 C 2.942621 0.000000 13 H 2.708027 1.080921 0.000000 14 H 1.080728 4.023087 3.731853 0.000000 15 S 2.763274 3.497547 3.211922 3.185424 0.000000 16 O 3.253749 2.631720 2.523523 4.017528 1.416079 17 O 3.191700 4.479355 3.901570 3.276510 1.414201 18 H 1.080879 2.716909 2.106409 1.795294 2.767150 19 H 4.023529 1.081439 1.799263 5.103719 4.249572 16 17 18 19 16 O 0.000000 17 O 2.596446 0.000000 18 H 3.093824 2.969456 0.000000 19 H 3.119891 5.272993 3.742403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034807 0.6378886 0.5634309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1344385186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102181913694E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177667 -0.000146876 -0.000111584 2 6 -0.000582179 -0.000069176 0.000313084 3 6 -0.000611627 0.000110492 0.000473514 4 6 -0.000393553 0.000147418 0.000418761 5 6 -0.000018387 0.000045676 0.000013493 6 6 0.000114871 -0.000104383 -0.000319769 7 1 -0.000006713 -0.000022639 -0.000024065 8 1 -0.000071293 -0.000013933 0.000043850 9 1 0.000015202 0.000009343 -0.000005352 10 1 0.000043195 -0.000008313 -0.000055736 11 6 -0.000580483 0.000283794 0.000840666 12 6 -0.000918134 0.000213005 0.000796460 13 1 -0.000073496 0.000026394 0.000065330 14 1 -0.000043753 0.000027955 0.000087980 15 16 0.001955584 0.000177506 -0.001475362 16 8 0.001449951 0.000202371 -0.000986811 17 8 0.000055732 -0.000921757 -0.000236348 18 1 -0.000055066 0.000036683 0.000064477 19 1 -0.000102183 0.000006440 0.000097413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955584 RMS 0.000502047 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448603 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.30828 # 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 -3.083707 0.255395 -0.602490 2 6 0 -2.265775 1.194352 -0.088407 3 6 0 -1.020988 0.847750 0.615589 4 6 0 -0.685575 -0.593728 0.739433 5 6 0 -1.624095 -1.554680 0.136467 6 6 0 -2.754227 -1.158842 -0.481638 7 1 0 -4.005174 0.513317 -1.120877 8 1 0 -2.492679 2.257684 -0.175826 9 1 0 -1.366562 -2.609328 0.231143 10 1 0 -3.455543 -1.873369 -0.911345 11 6 0 0.429629 -1.033247 1.353262 12 6 0 -0.224404 1.823511 1.087993 13 1 0 0.706527 1.647946 1.608454 14 1 0 0.689677 -2.079071 1.433788 15 16 0 2.079247 -0.143381 -0.707258 16 8 0 1.618681 1.194734 -0.728883 17 8 0 3.232486 -0.764648 -0.175589 18 1 0 1.114585 -0.396897 1.895470 19 1 0 -0.440595 2.875935 0.965381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467673 1.471474 0.000000 4 C 2.876248 2.525783 1.485159 0.000000 5 C 2.439856 2.831871 2.522888 1.472350 0.000000 6 C 1.457130 2.435310 2.869571 2.467730 1.347569 7 H 1.088278 2.134318 3.468793 3.963084 3.395153 8 H 2.130849 1.090781 2.186350 3.497696 3.922510 9 H 3.442407 3.921565 3.495513 2.187407 1.089757 10 H 2.182954 3.391708 3.957660 3.469189 2.133934 11 C 4.222451 3.782302 2.487288 1.346716 2.443412 12 C 3.673192 2.438638 1.345296 2.485401 3.778454 13 H 4.603623 3.452487 2.147185 2.778174 4.225560 14 H 4.882068 4.665519 3.487421 2.140021 2.703991 15 S 5.179391 4.588215 3.513363 3.152771 4.051959 16 O 4.796956 3.936903 2.982592 3.265600 4.338629 17 O 6.412256 5.837478 4.617124 4.027118 4.930305 18 H 4.928584 4.230209 2.783507 2.148427 3.454695 19 H 4.038748 2.696196 2.138397 3.485631 4.660270 6 7 8 9 10 6 C 0.000000 7 H 2.183943 0.000000 8 H 3.440142 2.494710 0.000000 9 H 2.130160 4.305942 5.012143 0.000000 10 H 1.089514 2.458102 4.305078 2.492138 0.000000 11 C 3.676897 5.308550 4.659208 2.639979 4.574802 12 C 4.214045 4.570551 2.632644 4.657122 5.301371 13 H 4.921724 5.562082 3.713537 4.931437 6.005987 14 H 4.046746 5.940405 5.614774 2.440419 4.767054 15 S 4.944142 6.133719 5.191342 4.339942 5.802448 16 O 4.972200 5.678533 4.282408 4.929931 5.932478 17 O 6.007478 7.410161 6.473948 4.971873 6.819115 18 H 4.604227 6.011553 4.934513 3.717651 5.562755 19 H 4.870952 4.758220 2.428093 5.611117 5.930252 11 12 13 14 15 11 C 0.000000 12 C 2.942651 0.000000 13 H 2.707506 1.080896 0.000000 14 H 1.080675 4.023092 3.731146 0.000000 15 S 2.785469 3.521136 3.233532 3.203417 0.000000 16 O 3.273082 2.663337 2.549621 4.032120 1.415323 17 O 3.203987 4.499478 3.922230 3.283852 1.413720 18 H 1.080784 2.715718 2.104821 1.795385 2.787299 19 H 4.023610 1.081373 1.799274 5.103822 4.273592 16 17 18 19 16 O 0.000000 17 O 2.598014 0.000000 18 H 3.110407 2.984968 0.000000 19 H 3.152393 5.295959 3.741000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927506 0.6344063 0.5613839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7650213926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104574834553E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172051 -0.000140651 -0.000092037 2 6 -0.000549199 -0.000068791 0.000290141 3 6 -0.000573316 0.000104389 0.000436244 4 6 -0.000363022 0.000141815 0.000380429 5 6 -0.000009571 0.000045832 0.000009153 6 6 0.000107607 -0.000097841 -0.000288148 7 1 -0.000007267 -0.000021697 -0.000020532 8 1 -0.000067243 -0.000014101 0.000040619 9 1 0.000015390 0.000009479 -0.000005495 10 1 0.000040774 -0.000007373 -0.000050018 11 6 -0.000521542 0.000273748 0.000747369 12 6 -0.000855286 0.000200228 0.000721991 13 1 -0.000069837 0.000025297 0.000062162 14 1 -0.000037716 0.000026850 0.000076634 15 16 0.001799958 0.000146362 -0.001346891 16 8 0.001375697 0.000195597 -0.000884958 17 8 0.000032166 -0.000860162 -0.000222940 18 1 -0.000051310 0.000034520 0.000060230 19 1 -0.000094234 0.000006499 0.000086046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799958 RMS 0.000462881 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632675 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57757 # 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 -3.086331 0.253316 -0.603801 2 6 0 -2.273384 1.193558 -0.084322 3 6 0 -1.028891 0.849361 0.621693 4 6 0 -0.690405 -0.591728 0.744767 5 6 0 -1.624205 -1.554131 0.136524 6 6 0 -2.752743 -1.160284 -0.485605 7 1 0 -4.007004 0.509568 -1.124455 8 1 0 -2.503856 2.256327 -0.169068 9 1 0 -1.363976 -2.608226 0.230086 10 1 0 -3.449955 -1.875802 -0.920250 11 6 0 0.422389 -1.029374 1.363641 12 6 0 -0.236446 1.826257 1.098080 13 1 0 0.695124 1.651865 1.617751 14 1 0 0.683880 -2.074656 1.445897 15 16 0 2.088390 -0.142468 -0.714349 16 8 0 1.633242 1.196733 -0.738004 17 8 0 3.233197 -0.773969 -0.177723 18 1 0 1.106550 -0.390887 1.904174 19 1 0 -0.456275 2.878306 0.979331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467825 1.471629 0.000000 4 C 2.876317 2.525957 1.485415 0.000000 5 C 2.439827 2.831960 2.523204 1.472468 0.000000 6 C 1.457229 2.435443 2.869921 2.467855 1.347500 7 H 1.088294 2.134281 3.468955 3.963164 3.395092 8 H 2.130803 1.090769 2.186407 3.497873 3.922596 9 H 3.442426 3.921662 3.495790 2.187432 1.089766 10 H 2.183004 3.391764 3.957985 3.469329 2.133918 11 C 4.222231 3.782223 2.487237 1.346421 2.443303 12 C 3.673198 2.438749 1.345080 2.485470 3.778556 13 H 4.603329 3.452411 2.146712 2.777680 4.225131 14 H 4.882131 4.665640 3.487516 2.139934 2.704193 15 S 5.191012 4.605103 3.533578 3.170577 4.062037 16 O 4.814812 3.960939 3.009385 3.285809 4.352358 17 O 6.416642 5.848275 4.630298 4.034706 4.929682 18 H 4.928000 4.229483 2.782639 2.147931 3.454670 19 H 4.039068 2.696594 2.138320 3.485825 4.660567 6 7 8 9 10 6 C 0.000000 7 H 2.183965 0.000000 8 H 3.440257 2.494671 0.000000 9 H 2.130123 4.305928 5.012237 0.000000 10 H 1.089489 2.458047 4.305097 2.492192 0.000000 11 C 3.676725 5.308341 4.659177 2.639852 4.574674 12 C 4.214171 4.570606 2.632826 4.657185 5.301465 13 H 4.921390 5.561883 3.713700 4.930912 6.005628 14 H 4.046869 5.940481 5.614907 2.440617 4.767262 15 S 4.952257 6.143872 5.209633 4.346350 5.806902 16 O 4.985590 5.695078 4.308365 4.939457 5.942439 17 O 6.006289 7.413790 6.488185 4.966368 6.813949 18 H 4.604037 6.010977 4.933670 3.717884 5.562740 19 H 4.871346 4.758625 2.428635 5.611357 5.930605 11 12 13 14 15 11 C 0.000000 12 C 2.942654 0.000000 13 H 2.707029 1.080876 0.000000 14 H 1.080628 4.023070 3.730498 0.000000 15 S 2.807170 3.544804 3.255689 3.220662 0.000000 16 O 3.292208 2.695039 2.576197 4.046319 1.414630 17 O 3.215848 4.519653 3.943375 3.290433 1.413274 18 H 1.080703 2.714618 2.103365 1.795479 2.807558 19 H 4.023644 1.081312 1.799294 5.103868 4.297551 16 17 18 19 16 O 0.000000 17 O 2.599507 0.000000 18 H 3.127147 3.000612 0.000000 19 H 3.184809 5.318843 3.739703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822783 0.6309457 0.5593162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3990430767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106783983973E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166427 -0.000134659 -0.000074759 2 6 -0.000516189 -0.000067826 0.000266905 3 6 -0.000536364 0.000098711 0.000401277 4 6 -0.000334019 0.000135865 0.000344756 5 6 -0.000001656 0.000045557 0.000004970 6 6 0.000099596 -0.000091644 -0.000258005 7 1 -0.000007720 -0.000020779 -0.000017397 8 1 -0.000063125 -0.000014084 0.000037240 9 1 0.000015485 0.000009590 -0.000005691 10 1 0.000038181 -0.000006573 -0.000044609 11 6 -0.000469985 0.000262691 0.000666570 12 6 -0.000798888 0.000187871 0.000658147 13 1 -0.000066485 0.000024154 0.000059130 14 1 -0.000032621 0.000025732 0.000067018 15 16 0.001659345 0.000120799 -0.001232577 16 8 0.001305529 0.000188133 -0.000795889 17 8 0.000010555 -0.000802269 -0.000209938 18 1 -0.000047913 0.000032391 0.000056212 19 1 -0.000087299 0.000006340 0.000076640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659345 RMS 0.000427605 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848560 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84687 # 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 -3.089076 0.251161 -0.604968 2 6 0 -2.281095 1.192715 -0.080262 3 6 0 -1.036893 0.850984 0.627752 4 6 0 -0.695210 -0.589651 0.749992 5 6 0 -1.624209 -1.553541 0.136526 6 6 0 -2.751267 -1.161748 -0.489438 7 1 0 -4.009027 0.505692 -1.127769 8 1 0 -2.515186 2.254886 -0.162391 9 1 0 -1.361172 -2.607053 0.228906 10 1 0 -3.444363 -1.878288 -0.928895 11 6 0 0.415334 -1.025367 1.373677 12 6 0 -0.248600 1.829062 1.108053 13 1 0 0.683378 1.655944 1.627385 14 1 0 0.678445 -2.070084 1.457377 15 16 0 2.097491 -0.141624 -0.721388 16 8 0 1.648168 1.198838 -0.746890 17 8 0 3.233736 -0.783402 -0.179871 18 1 0 1.098431 -0.384815 1.912973 19 1 0 -0.471995 2.880696 0.992843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471768 0.000000 4 C 2.876365 2.526101 1.485638 0.000000 5 C 2.439795 2.832035 2.523486 1.472570 0.000000 6 C 1.457318 2.435567 2.870241 2.467965 1.347439 7 H 1.088310 2.134250 3.469101 3.963225 3.395032 8 H 2.130760 1.090757 2.186462 3.498020 3.922666 9 H 3.442439 3.921745 3.496035 2.187452 1.089775 10 H 2.183050 3.391818 3.958281 3.469451 2.133904 11 C 4.222020 3.782137 2.487180 1.346157 2.443204 12 C 3.673215 2.438865 1.344890 2.485526 3.778646 13 H 4.603067 3.452353 2.146290 2.777233 4.224738 14 H 4.882178 4.665734 3.487593 2.139860 2.704382 15 S 5.202722 4.622069 3.553844 3.188239 4.071925 16 O 4.833188 3.985415 3.036477 3.306172 4.366287 17 O 6.420979 5.859037 4.643462 4.042128 4.928778 18 H 4.927444 4.228804 2.781834 2.147470 3.454627 19 H 4.039377 2.696975 2.138254 3.485988 4.660829 6 7 8 9 10 6 C 0.000000 7 H 2.183984 0.000000 8 H 3.440361 2.494633 0.000000 9 H 2.130091 4.305913 5.012316 0.000000 10 H 1.089465 2.457999 4.305116 2.492246 0.000000 11 C 3.676569 5.308140 4.659132 2.639736 4.574557 12 C 4.214292 4.570669 2.633014 4.657234 5.301556 13 H 4.921089 5.561710 3.713871 4.930423 6.005298 14 H 4.046985 5.940539 5.615006 2.440803 4.767456 15 S 4.960333 6.154164 5.228052 4.352442 5.811300 16 O 4.999367 5.712213 4.334788 4.949052 5.952789 17 O 6.004934 7.417405 6.502430 4.960442 6.808584 18 H 4.603843 6.010428 4.932888 3.718074 5.562702 19 H 4.871713 4.759016 2.429163 5.611562 5.930933 11 12 13 14 15 11 C 0.000000 12 C 2.942640 0.000000 13 H 2.706593 1.080861 0.000000 14 H 1.080586 4.023031 3.729907 0.000000 15 S 2.828418 3.568557 3.278368 3.237232 0.000000 16 O 3.311159 2.726852 2.603256 4.060174 1.413995 17 O 3.227297 4.539865 3.964959 3.296307 1.412859 18 H 1.080633 2.713603 2.102029 1.795574 2.827918 19 H 4.023645 1.081255 1.799319 5.103873 4.321488 16 17 18 19 16 O 0.000000 17 O 2.600925 0.000000 18 H 3.144048 3.016354 0.000000 19 H 3.217204 5.341657 3.738507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720526 0.6275096 0.5572311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0366241411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108827558637E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160501 -0.000128849 -0.000059996 2 6 -0.000483695 -0.000066430 0.000244158 3 6 -0.000501119 0.000093326 0.000368982 4 6 -0.000307018 0.000129645 0.000312327 5 6 0.000005069 0.000044903 0.000001488 6 6 0.000091425 -0.000085820 -0.000229994 7 1 -0.000008026 -0.000019880 -0.000014696 8 1 -0.000059035 -0.000013909 0.000033870 9 1 0.000015451 0.000009665 -0.000005839 10 1 0.000035552 -0.000005891 -0.000039622 11 6 -0.000424915 0.000251000 0.000596723 12 6 -0.000747669 0.000175736 0.000602890 13 1 -0.000063374 0.000022954 0.000056199 14 1 -0.000028331 0.000024617 0.000058878 15 16 0.001532591 0.000100329 -0.001131221 16 8 0.001238904 0.000180213 -0.000717775 17 8 -0.000009319 -0.000747937 -0.000197562 18 1 -0.000044845 0.000030306 0.000052434 19 1 -0.000081146 0.000006021 0.000068757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532591 RMS 0.000395816 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096203 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11617 # 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 -3.091929 0.248935 -0.605998 2 6 0 -2.288876 1.191827 -0.076255 3 6 0 -1.044971 0.852615 0.633755 4 6 0 -0.699979 -0.587508 0.755105 5 6 0 -1.624111 -1.552915 0.136479 6 6 0 -2.749809 -1.163233 -0.493121 7 1 0 -4.011227 0.501701 -1.130833 8 1 0 -2.526610 2.253368 -0.155851 9 1 0 -1.358165 -2.605815 0.227612 10 1 0 -3.438797 -1.880819 -0.937248 11 6 0 0.408451 -1.021246 1.383402 12 6 0 -0.260864 1.831913 1.117939 13 1 0 0.671309 1.660155 1.637347 14 1 0 0.673339 -2.065379 1.468293 15 16 0 2.106549 -0.140837 -0.728384 16 8 0 1.663434 1.201043 -0.755552 17 8 0 3.234090 -0.792930 -0.182025 18 1 0 1.090239 -0.378695 1.921859 19 1 0 -0.487766 2.883094 1.005990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485833 0.000000 5 C 2.439760 2.832097 2.523739 1.472660 0.000000 6 C 1.457397 2.435681 2.870533 2.468062 1.347384 7 H 1.088324 2.134221 3.469233 3.963269 3.394974 8 H 2.130720 1.090744 2.186513 3.498142 3.922722 9 H 3.442447 3.921816 3.496252 2.187469 1.089785 10 H 2.183094 3.391870 3.958549 3.469559 2.133893 11 C 4.221817 3.782045 2.487119 1.345921 2.443112 12 C 3.673242 2.438983 1.344724 2.485572 3.778725 13 H 4.602837 3.452312 2.145912 2.776828 4.224379 14 H 4.882210 4.665805 3.487654 2.139799 2.704556 15 S 5.214506 4.639076 3.574136 3.205754 4.081638 16 O 4.852047 4.010272 3.063827 3.326669 4.380406 17 O 6.425243 5.869718 4.656573 4.049359 4.927589 18 H 4.926917 4.228169 2.781089 2.147043 3.454572 19 H 4.039674 2.697338 2.138196 3.486124 4.661063 6 7 8 9 10 6 C 0.000000 7 H 2.184000 0.000000 8 H 3.440455 2.494597 0.000000 9 H 2.130063 4.305899 5.012381 0.000000 10 H 1.089442 2.457957 4.305133 2.492298 0.000000 11 C 3.676426 5.307947 4.659075 2.639629 4.574451 12 C 4.214411 4.570739 2.633205 4.657272 5.301644 13 H 4.920819 5.561563 3.714048 4.929971 6.004999 14 H 4.047092 5.940582 5.615077 2.440977 4.767636 15 S 4.968385 6.164576 5.246539 4.358244 5.815671 16 O 5.013520 5.729895 4.361594 4.958714 5.963527 17 O 6.003411 7.420978 6.516615 4.954105 6.803035 18 H 4.603650 6.009906 4.932162 3.718227 5.562646 19 H 4.872056 4.759393 2.429673 5.611737 5.931242 11 12 13 14 15 11 C 0.000000 12 C 2.942613 0.000000 13 H 2.706195 1.080849 0.000000 14 H 1.080549 4.022980 3.729368 0.000000 15 S 2.849262 3.592394 3.301540 3.253206 0.000000 16 O 3.329966 2.758785 2.630792 4.073732 1.413411 17 O 3.238351 4.560089 3.986926 3.301533 1.412474 18 H 1.080574 2.712666 2.100799 1.795669 2.848377 19 H 4.023620 1.081202 1.799347 5.103849 4.345421 16 17 18 19 16 O 0.000000 17 O 2.602272 0.000000 18 H 3.161116 3.032163 0.000000 19 H 3.249614 5.364396 3.737403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620595 0.6241006 0.5551322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6778741755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110721579796E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154068 -0.000123167 -0.000047808 2 6 -0.000452097 -0.000064736 0.000222420 3 6 -0.000467768 0.000088108 0.000339506 4 6 -0.000282267 0.000123203 0.000283393 5 6 0.000010463 0.000043917 -0.000000966 6 6 0.000083525 -0.000080362 -0.000204475 7 1 -0.000008157 -0.000018991 -0.000012428 8 1 -0.000055045 -0.000013611 0.000030622 9 1 0.000015264 0.000009698 -0.000005871 10 1 0.000032989 -0.000005299 -0.000035110 11 6 -0.000385548 0.000238887 0.000536438 12 6 -0.000700577 0.000163770 0.000554442 13 1 -0.000060436 0.000021699 0.000053321 14 1 -0.000024731 0.000023508 0.000051992 15 16 0.001418393 0.000084357 -0.001041590 16 8 0.001175372 0.000172043 -0.000648856 17 8 -0.000027656 -0.000696890 -0.000185985 18 1 -0.000042069 0.000028273 0.000048907 19 1 -0.000075586 0.000005593 0.000062047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418393 RMS 0.000367110 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377485 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38547 # 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 -3.094874 0.246645 -0.606907 2 6 0 -2.296698 1.190895 -0.072322 3 6 0 -1.053107 0.854246 0.639696 4 6 0 -0.704709 -0.585311 0.760111 5 6 0 -1.623922 -1.552257 0.136393 6 6 0 -2.748376 -1.164736 -0.496648 7 1 0 -4.013577 0.497606 -1.133674 8 1 0 -2.538079 2.251780 -0.149489 9 1 0 -1.354979 -2.604517 0.226226 10 1 0 -3.433277 -1.883390 -0.945293 11 6 0 0.401722 -1.017031 1.392851 12 6 0 -0.273227 1.834796 1.127756 13 1 0 0.658944 1.664469 1.647619 14 1 0 0.668524 -2.060563 1.478711 15 16 0 2.115564 -0.140093 -0.735352 16 8 0 1.679017 1.203341 -0.764000 17 8 0 3.234245 -0.802538 -0.184181 18 1 0 1.081979 -0.372542 1.930825 19 1 0 -0.503588 2.885491 1.018825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876417 2.526317 1.486003 0.000000 5 C 2.439722 2.832150 2.523966 1.472740 0.000000 6 C 1.457468 2.435788 2.870802 2.468147 1.347334 7 H 1.088339 2.134197 3.469354 3.963299 3.394917 8 H 2.130684 1.090732 2.186562 3.498242 3.922768 9 H 3.442451 3.921876 3.496445 2.187482 1.089794 10 H 2.183134 3.391920 3.958795 3.469654 2.133884 11 C 4.221621 3.781949 2.487056 1.345708 2.443028 12 C 3.673277 2.439103 1.344578 2.485610 3.778797 13 H 4.602637 3.452287 2.145574 2.776460 4.224052 14 H 4.882230 4.665857 3.487703 2.139748 2.704718 15 S 5.226349 4.656092 3.594433 3.223130 4.091198 16 O 4.871342 4.035453 3.091396 3.347288 4.394705 17 O 6.429404 5.880273 4.669593 4.056382 4.926118 18 H 4.926416 4.227575 2.780399 2.146648 3.454507 19 H 4.039960 2.697684 2.138145 3.486237 4.661271 6 7 8 9 10 6 C 0.000000 7 H 2.184014 0.000000 8 H 3.440541 2.494562 0.000000 9 H 2.130040 4.305884 5.012434 0.000000 10 H 1.089420 2.457921 4.305150 2.492349 0.000000 11 C 3.676294 5.307760 4.659009 2.639531 4.574353 12 C 4.214527 4.570816 2.633397 4.657299 5.301731 13 H 4.920581 5.561440 3.714228 4.929552 6.004729 14 H 4.047191 5.940610 5.615126 2.441140 4.767804 15 S 4.976423 6.175086 5.265044 4.363792 5.820034 16 O 5.028029 5.748073 4.388707 4.968446 5.974640 17 O 6.001715 7.424476 6.530680 4.947377 6.797308 18 H 4.603457 6.009410 4.931490 3.718351 5.562576 19 H 4.872379 4.759756 2.430165 5.611886 5.931532 11 12 13 14 15 11 C 0.000000 12 C 2.942575 0.000000 13 H 2.705830 1.080839 0.000000 14 H 1.080516 4.022920 3.728872 0.000000 15 S 2.869760 3.616308 3.325167 3.268670 0.000000 16 O 3.348663 2.790830 2.658777 4.087043 1.412873 17 O 3.249035 4.580291 4.009213 3.306171 1.412116 18 H 1.080524 2.711798 2.099662 1.795764 2.868943 19 H 4.023576 1.081153 1.799377 5.103802 4.369354 16 17 18 19 16 O 0.000000 17 O 2.603551 0.000000 18 H 3.178356 3.048015 0.000000 19 H 3.282051 5.387038 3.736382 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522825 0.6207206 0.5530233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3228825928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112479996047E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147010 -0.000117544 -0.000038090 2 6 -0.000421674 -0.000062869 0.000202014 3 6 -0.000436359 0.000082985 0.000312781 4 6 -0.000259825 0.000116559 0.000257978 5 6 0.000014461 0.000042634 -0.000002265 6 6 0.000076189 -0.000075267 -0.000181577 7 1 -0.000008104 -0.000018105 -0.000010575 8 1 -0.000051201 -0.000013227 0.000027564 9 1 0.000014917 0.000009677 -0.000005754 10 1 0.000030560 -0.000004773 -0.000031083 11 6 -0.000351201 0.000226484 0.000484507 12 6 -0.000656751 0.000151979 0.000511313 13 1 -0.000057610 0.000020401 0.000050450 14 1 -0.000021723 0.000022407 0.000046181 15 16 0.001315424 0.000072293 -0.000962455 16 8 0.001114557 0.000163787 -0.000587523 17 8 -0.000044612 -0.000648814 -0.000175331 18 1 -0.000039558 0.000026291 0.000045637 19 1 -0.000070480 0.000005102 0.000056230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315424 RMS 0.000341102 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703288 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.65477 # 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 -3.097889 0.244297 -0.607713 2 6 0 -2.304535 1.189922 -0.068476 3 6 0 -1.061285 0.855872 0.645577 4 6 0 -0.709401 -0.583072 0.765023 5 6 0 -1.623656 -1.551574 0.136286 6 6 0 -2.746971 -1.166256 -0.500018 7 1 0 -4.016046 0.493419 -1.136332 8 1 0 -2.549553 2.250126 -0.143329 9 1 0 -1.351643 -2.603167 0.224779 10 1 0 -3.427812 -1.885995 -0.953031 11 6 0 0.395123 -1.012744 1.402064 12 6 0 -0.285673 1.837694 1.137509 13 1 0 0.646317 1.668859 1.658168 14 1 0 0.663960 -2.055660 1.488699 15 16 0 2.124542 -0.139376 -0.742307 16 8 0 1.694888 1.205730 -0.772238 17 8 0 3.234190 -0.812208 -0.186337 18 1 0 1.073655 -0.366373 1.939875 19 1 0 -0.519447 2.887875 1.031381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876425 2.526397 1.486153 0.000000 5 C 2.439683 2.832194 2.524170 1.472810 0.000000 6 C 1.457533 2.435888 2.871050 2.468223 1.347290 7 H 1.088352 2.134175 3.469465 3.963318 3.394861 8 H 2.130651 1.090719 2.186608 3.498324 3.922804 9 H 3.442451 3.921929 3.496617 2.187492 1.089802 10 H 2.183171 3.391969 3.959019 3.469738 2.133876 11 C 4.221433 3.781849 2.486991 1.345516 2.442950 12 C 3.673320 2.439224 1.344450 2.485639 3.778860 13 H 4.602464 3.452276 2.145272 2.776125 4.223753 14 H 4.882239 4.665893 3.487742 2.139706 2.704868 15 S 5.238235 4.673094 3.614724 3.240392 4.100636 16 O 4.891026 4.060901 3.119149 3.368025 4.409181 17 O 6.433428 5.890662 4.682487 4.063188 4.924370 18 H 4.925942 4.227020 2.779759 2.146281 3.454435 19 H 4.040235 2.698012 2.138099 3.486331 4.661457 6 7 8 9 10 6 C 0.000000 7 H 2.184025 0.000000 8 H 3.440620 2.494529 0.000000 9 H 2.130020 4.305869 5.012478 0.000000 10 H 1.089399 2.457891 4.305165 2.492399 0.000000 11 C 3.676172 5.307579 4.658935 2.639439 4.574263 12 C 4.214641 4.570898 2.633590 4.657318 5.301816 13 H 4.920371 5.561342 3.714411 4.929163 6.004488 14 H 4.047281 5.940627 5.615155 2.441293 4.767959 15 S 4.984458 6.185669 5.283526 4.369139 5.824407 16 O 5.042870 5.766691 4.416058 4.978261 5.986110 17 O 5.999836 7.427858 6.544572 4.940285 6.791400 18 H 4.603268 6.008939 4.930866 3.718450 5.562496 19 H 4.872681 4.760106 2.430637 5.612013 5.931805 11 12 13 14 15 11 C 0.000000 12 C 2.942528 0.000000 13 H 2.705491 1.080831 0.000000 14 H 1.080487 4.022852 3.728414 0.000000 15 S 2.889981 3.640282 3.349200 3.283722 0.000000 16 O 3.367284 2.822966 2.687166 4.100160 1.412377 17 O 3.259376 4.600433 4.031746 3.310287 1.411781 18 H 1.080482 2.710991 2.098605 1.795856 2.889635 19 H 4.023515 1.081108 1.799408 5.103737 4.393279 16 17 18 19 16 O 0.000000 17 O 2.604766 0.000000 18 H 3.195777 3.063896 0.000000 19 H 3.314503 5.409551 3.735434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427027 0.6173711 0.5509078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9717098946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114114864190E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139332 -0.000111934 -0.000030626 2 6 -0.000392572 -0.000060925 0.000183083 3 6 -0.000406849 0.000077878 0.000288612 4 6 -0.000239654 0.000109742 0.000235922 5 6 0.000017120 0.000041081 -0.000002429 6 6 0.000069562 -0.000070520 -0.000161251 7 1 -0.000007874 -0.000017218 -0.000009093 8 1 -0.000047531 -0.000012789 0.000024737 9 1 0.000014421 0.000009594 -0.000005483 10 1 0.000028311 -0.000004293 -0.000027522 11 6 -0.000321299 0.000213876 0.000439879 12 6 -0.000615502 0.000140426 0.000472291 13 1 -0.000054846 0.000019083 0.000047548 14 1 -0.000019228 0.000021302 0.000041287 15 16 0.001222471 0.000063519 -0.000892609 16 8 0.001056146 0.000155629 -0.000532368 17 8 -0.000060336 -0.000603396 -0.000165706 18 1 -0.000037281 0.000024365 0.000042627 19 1 -0.000065727 0.000004579 0.000051100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222471 RMS 0.000317444 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083418 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.92407 # 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 -3.100954 0.241897 -0.608440 2 6 0 -2.312367 1.188909 -0.064727 3 6 0 -1.069491 0.857484 0.651399 4 6 0 -0.714060 -0.580805 0.769862 5 6 0 -1.623329 -1.550872 0.136179 6 6 0 -2.745592 -1.167791 -0.503238 7 1 0 -4.018599 0.489153 -1.138847 8 1 0 -2.560996 2.248412 -0.137387 9 1 0 -1.348191 -2.601774 0.223312 10 1 0 -3.422406 -1.888626 -0.960474 11 6 0 0.388632 -1.008406 1.411087 12 6 0 -0.298180 1.840593 1.147198 13 1 0 0.633468 1.673296 1.668952 14 1 0 0.659605 -2.050692 1.498331 15 16 0 2.133487 -0.138670 -0.749270 16 8 0 1.711023 1.208207 -0.780262 17 8 0 3.233912 -0.821927 -0.188494 18 1 0 1.065264 -0.360205 1.949016 19 1 0 -0.535320 2.890234 1.043672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526462 1.486284 0.000000 5 C 2.439642 2.832231 2.524354 1.472872 0.000000 6 C 1.457591 2.435982 2.871279 2.468291 1.347249 7 H 1.088366 2.134155 3.469566 3.963327 3.394807 8 H 2.130621 1.090707 2.186652 3.498391 3.922832 9 H 3.442449 3.921973 3.496770 2.187499 1.089811 10 H 2.183206 3.392015 3.959225 3.469812 2.133871 11 C 4.221251 3.781748 2.486925 1.345341 2.442877 12 C 3.673368 2.439345 1.344336 2.485660 3.778916 13 H 4.602317 3.452277 2.145001 2.775818 4.223479 14 H 4.882238 4.665917 3.487772 2.139671 2.705007 15 S 5.250147 4.690063 3.635005 3.257572 4.109988 16 O 4.911049 4.086567 3.147049 3.388876 4.423831 17 O 6.437282 5.900847 4.695223 4.069776 4.922354 18 H 4.925493 4.226501 2.779164 2.145941 3.454359 19 H 4.040500 2.698324 2.138057 3.486407 4.661623 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.440692 2.494498 0.000000 9 H 2.130003 4.305855 5.012514 0.000000 10 H 1.089378 2.457864 4.305180 2.492448 0.000000 11 C 3.676059 5.307404 4.658856 2.639353 4.574178 12 C 4.214752 4.570986 2.633782 4.657328 5.301900 13 H 4.920186 5.561264 3.714595 4.928800 6.004272 14 H 4.047365 5.940632 5.615170 2.441436 4.768103 15 S 4.992499 6.196297 5.301955 4.374343 5.828799 16 O 5.058016 5.785688 4.443586 4.988177 5.997912 17 O 5.997763 7.431085 6.558243 4.932860 6.785306 18 H 4.603083 6.008492 4.930286 3.718528 5.562408 19 H 4.872967 4.760443 2.431090 5.612121 5.932063 11 12 13 14 15 11 C 0.000000 12 C 2.942472 0.000000 13 H 2.705174 1.080825 0.000000 14 H 1.080461 4.022778 3.727986 0.000000 15 S 2.910000 3.664297 3.373585 3.298464 0.000000 16 O 3.385868 2.855155 2.715895 4.113136 1.411919 17 O 3.269412 4.620472 4.054449 3.313955 1.411469 18 H 1.080446 2.710240 2.097620 1.795946 2.910485 19 H 4.023441 1.081065 1.799439 5.103657 4.417175 16 17 18 19 16 O 0.000000 17 O 2.605921 0.000000 18 H 3.213391 3.079800 0.000000 19 H 3.346941 5.431895 3.734551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333000 0.6140531 0.5487890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6243837620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115636585762E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131114 -0.000106336 -0.000025096 2 6 -0.000364871 -0.000058969 0.000165645 3 6 -0.000379141 0.000072753 0.000266719 4 6 -0.000221615 0.000102770 0.000216936 5 6 0.000018560 0.000039282 -0.000001568 6 6 0.000063686 -0.000066090 -0.000143351 7 1 -0.000007491 -0.000016329 -0.000007933 8 1 -0.000044044 -0.000012322 0.000022150 9 1 0.000013794 0.000009442 -0.000005070 10 1 0.000026255 -0.000003842 -0.000024389 11 6 -0.000295363 0.000201128 0.000401662 12 6 -0.000576301 0.000129180 0.000436411 13 1 -0.000052109 0.000017761 0.000044609 14 1 -0.000017181 0.000020189 0.000037188 15 16 0.001138399 0.000057555 -0.000830925 16 8 0.000999923 0.000147674 -0.000482204 17 8 -0.000074921 -0.000560394 -0.000157166 18 1 -0.000035223 0.000022495 0.000039890 19 1 -0.000061245 0.000004053 0.000046489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138399 RMS 0.000295831 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 42 Maximum DWI gradient std dev = 0.007537500 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.19338 # 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 -3.104046 0.239452 -0.609109 2 6 0 -2.320174 1.187856 -0.061080 3 6 0 -1.077713 0.859074 0.657166 4 6 0 -0.718698 -0.578524 0.774652 5 6 0 -1.622958 -1.550158 0.136094 6 6 0 -2.744238 -1.169340 -0.506316 7 1 0 -4.021200 0.484821 -1.141265 8 1 0 -2.572381 2.246641 -0.131667 9 1 0 -1.344660 -2.600348 0.221865 10 1 0 -3.417056 -1.891277 -0.967645 11 6 0 0.382219 -1.004040 1.419969 12 6 0 -0.310723 1.843476 1.156812 13 1 0 0.620441 1.677754 1.679918 14 1 0 0.655410 -2.045683 1.507684 15 16 0 2.142409 -0.137956 -0.756261 16 8 0 1.727395 1.210773 -0.788066 17 8 0 3.233398 -0.831680 -0.190656 18 1 0 1.056798 -0.354058 1.958266 19 1 0 -0.551178 2.892558 1.055700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876415 2.526514 1.486399 0.000000 5 C 2.439601 2.832262 2.524520 1.472927 0.000000 6 C 1.457643 2.436070 2.871490 2.468351 1.347213 7 H 1.088379 2.134138 3.469659 3.963327 3.394753 8 H 2.130592 1.090695 2.186694 3.498444 3.922853 9 H 3.442445 3.922012 3.496905 2.187504 1.089820 10 H 2.183239 3.392060 3.959414 3.469878 2.133867 11 C 4.221075 3.781646 2.486858 1.345182 2.442808 12 C 3.673421 2.439466 1.344235 2.485674 3.778965 13 H 4.602191 3.452288 2.144758 2.775535 4.223227 14 H 4.882229 4.665930 3.487794 2.139641 2.705137 15 S 5.262069 4.706985 3.655274 3.274710 4.119296 16 O 4.931360 4.112402 3.175062 3.409845 4.438657 17 O 6.440933 5.910793 4.707773 4.076146 4.920078 18 H 4.925067 4.226014 2.778612 2.145626 3.454281 19 H 4.040754 2.698621 2.138019 3.486468 4.661771 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 3.440759 2.494469 0.000000 9 H 2.129989 4.305841 5.012543 0.000000 10 H 1.089358 2.457840 4.305194 2.492497 0.000000 11 C 3.675953 5.307233 4.658772 2.639273 4.574098 12 C 4.214861 4.571077 2.633973 4.657331 5.301981 13 H 4.920023 5.561205 3.714779 4.928459 6.004078 14 H 4.047441 5.940628 5.615171 2.441570 4.768235 15 S 5.000554 6.206944 5.320306 4.379470 5.833221 16 O 5.073442 5.805007 4.471236 4.998212 6.010019 17 O 5.995480 7.434112 6.571651 4.925137 6.779011 18 H 4.602904 6.008067 4.929745 3.718590 5.562316 19 H 4.873235 4.760768 2.431524 5.612211 5.932306 11 12 13 14 15 11 C 0.000000 12 C 2.942409 0.000000 13 H 2.704875 1.080819 0.000000 14 H 1.080439 4.022697 3.727583 0.000000 15 S 2.929906 3.688330 3.398259 3.313011 0.000000 16 O 3.404455 2.887350 2.744881 4.126030 1.411494 17 O 3.279183 4.640358 4.077236 3.317256 1.411177 18 H 1.080416 2.709539 2.096699 1.796033 2.931538 19 H 4.023356 1.081024 1.799468 5.103564 4.441016 16 17 18 19 16 O 0.000000 17 O 2.607020 0.000000 18 H 3.231213 3.095736 0.000000 19 H 3.379315 5.454022 3.733728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240534 0.6107672 0.5466698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2808978176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117054174601E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122494 -0.000100747 -0.000021169 2 6 -0.000338601 -0.000057058 0.000149668 3 6 -0.000353118 0.000067581 0.000246760 4 6 -0.000205540 0.000095655 0.000200716 5 6 0.000018952 0.000037268 0.000000132 6 6 0.000058526 -0.000061971 -0.000127637 7 1 -0.000006983 -0.000015441 -0.000007037 8 1 -0.000040747 -0.000011841 0.000019803 9 1 0.000013063 0.000009222 -0.000004545 10 1 0.000024398 -0.000003409 -0.000021645 11 6 -0.000272985 0.000188302 0.000369089 12 6 -0.000538755 0.000118320 0.000402939 13 1 -0.000049367 0.000016452 0.000041628 14 1 -0.000015532 0.000019065 0.000033779 15 16 0.001062301 0.000053900 -0.000776333 16 8 0.000945730 0.000140063 -0.000436076 17 8 -0.000088499 -0.000519589 -0.000149768 18 1 -0.000033369 0.000020680 0.000037417 19 1 -0.000056980 0.000003549 0.000042278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062301 RMS 0.000276013 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008069937 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.46268 # 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 -3.107143 0.236967 -0.609745 2 6 0 -2.327940 1.186764 -0.057537 3 6 0 -1.085940 0.860632 0.662880 4 6 0 -0.723325 -0.576244 0.779420 5 6 0 -1.622561 -1.549441 0.136052 6 6 0 -2.742903 -1.170902 -0.509264 7 1 0 -4.023815 0.480436 -1.143626 8 1 0 -2.583682 2.244816 -0.126172 9 1 0 -1.341085 -2.598902 0.220478 10 1 0 -3.411756 -1.893944 -0.974566 11 6 0 0.375850 -0.999670 1.428765 12 6 0 -0.323272 1.846332 1.166331 13 1 0 0.607287 1.682210 1.691005 14 1 0 0.651321 -2.040660 1.516842 15 16 0 2.151316 -0.137215 -0.763306 16 8 0 1.743980 1.213428 -0.795636 17 8 0 3.232634 -0.841455 -0.192831 18 1 0 1.048240 -0.347953 1.967653 19 1 0 -0.566981 2.894835 1.067450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468561 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832288 2.524670 1.472976 0.000000 6 C 1.457691 2.436153 2.871686 2.468405 1.347179 7 H 1.088391 2.134123 3.469745 3.963321 3.394702 8 H 2.130566 1.090683 2.186733 3.498486 3.922869 9 H 3.442439 3.922046 3.497026 2.187508 1.089828 10 H 2.183269 3.392103 3.959588 3.469937 2.133864 11 C 4.220904 3.781543 2.486791 1.345036 2.442744 12 C 3.673478 2.439585 1.344146 2.485682 3.779007 13 H 4.602083 3.452307 2.144540 2.775271 4.222993 14 H 4.882213 4.665933 3.487810 2.139616 2.705256 15 S 5.273991 4.723850 3.675531 3.291855 4.128604 16 O 4.951912 4.138361 3.203152 3.430935 4.453660 17 O 6.444345 5.920470 4.720108 4.082306 4.917553 18 H 4.924664 4.225558 2.778099 2.145334 3.454202 19 H 4.040998 2.698902 2.137984 3.486515 4.661902 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.440820 2.494441 0.000000 9 H 2.129977 4.305827 5.012566 0.000000 10 H 1.089339 2.457819 4.305208 2.492544 0.000000 11 C 3.675853 5.307067 4.658685 2.639198 4.574023 12 C 4.214965 4.571170 2.634162 4.657326 5.302059 13 H 4.919879 5.561161 3.714962 4.928136 6.003904 14 H 4.047510 5.940615 5.615162 2.441695 4.768357 15 S 5.008635 6.217587 5.338560 4.384586 5.837679 16 O 5.089122 5.824589 4.498956 5.008390 6.022408 17 O 5.992972 7.436899 6.584759 4.917148 6.772501 18 H 4.602731 6.007665 4.929241 3.718637 5.562221 19 H 4.873487 4.761080 2.431941 5.612284 5.932535 11 12 13 14 15 11 C 0.000000 12 C 2.942340 0.000000 13 H 2.704591 1.080814 0.000000 14 H 1.080418 4.022610 3.727202 0.000000 15 S 2.949793 3.712349 3.423153 3.327486 0.000000 16 O 3.423089 2.919488 2.774024 4.138907 1.411100 17 O 3.288741 4.660041 4.100021 3.320279 1.410902 18 H 1.080390 2.708883 2.095838 1.796116 2.952850 19 H 4.023263 1.080986 1.799496 5.103462 4.464765 16 17 18 19 16 O 0.000000 17 O 2.608066 0.000000 18 H 3.249266 3.111722 0.000000 19 H 3.411562 5.475879 3.732959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149417 0.6075138 0.5445530 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9412179738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118375534399E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113650 -0.000095208 -0.000018486 2 6 -0.000313747 -0.000055219 0.000135051 3 6 -0.000328654 0.000062370 0.000228431 4 6 -0.000191229 0.000088413 0.000186911 5 6 0.000018481 0.000035065 0.000002443 6 6 0.000054003 -0.000058149 -0.000113853 7 1 -0.000006385 -0.000014557 -0.000006349 8 1 -0.000037641 -0.000011360 0.000017681 9 1 0.000012255 0.000008937 -0.000003938 10 1 0.000022726 -0.000002990 -0.000019239 11 6 -0.000253825 0.000175464 0.000341474 12 6 -0.000502605 0.000107926 0.000371340 13 1 -0.000046610 0.000015171 0.000038625 14 1 -0.000014228 0.000017926 0.000030970 15 16 0.000993344 0.000052145 -0.000727880 16 8 0.000893519 0.000132895 -0.000393255 17 8 -0.000101144 -0.000480832 -0.000143526 18 1 -0.000031719 0.000018920 0.000035221 19 1 -0.000052892 0.000003083 0.000038379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993344 RMS 0.000257784 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693681 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 6.73198 # 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 -3.110227 0.234446 -0.610366 2 6 0 -2.335648 1.185632 -0.054101 3 6 0 -1.094159 0.862149 0.668544 4 6 0 -0.727955 -0.573979 0.784194 5 6 0 -1.622155 -1.548729 0.136075 6 6 0 -2.741585 -1.172477 -0.512092 7 1 0 -4.026414 0.476009 -1.145967 8 1 0 -2.594880 2.242940 -0.120898 9 1 0 -1.337501 -2.597446 0.219188 10 1 0 -3.406502 -1.896620 -0.981264 11 6 0 0.369488 -0.995318 1.437534 12 6 0 -0.335793 1.849145 1.175729 13 1 0 0.594061 1.686641 1.702143 14 1 0 0.647279 -2.035649 1.525892 15 16 0 2.160219 -0.136428 -0.770427 16 8 0 1.760756 1.216177 -0.802950 17 8 0 3.231608 -0.851243 -0.195028 18 1 0 1.039569 -0.341914 1.977213 19 1 0 -0.582688 2.897056 1.078894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472464 0.000000 4 C 2.876381 2.526588 1.486588 0.000000 5 C 2.439518 2.832309 2.524804 1.473020 0.000000 6 C 1.457734 2.436231 2.871866 2.468453 1.347149 7 H 1.088403 2.134110 3.469823 3.963310 3.394651 8 H 2.130542 1.090671 2.186770 3.498519 3.922880 9 H 3.442431 3.922075 3.497132 2.187509 1.089836 10 H 2.183297 3.392144 3.959747 3.469990 2.133862 11 C 4.220738 3.781439 2.486724 1.344902 2.442684 12 C 3.673536 2.439703 1.344067 2.485683 3.779041 13 H 4.601990 3.452332 2.144342 2.775025 4.222772 14 H 4.882190 4.665929 3.487820 2.139595 2.705368 15 S 5.285903 4.740653 3.695778 3.309055 4.137958 16 O 4.972661 4.164401 3.231280 3.452154 4.468844 17 O 6.447487 5.929845 4.732201 4.088262 4.914787 18 H 4.924282 4.225130 2.777621 2.145062 3.454123 19 H 4.041230 2.699170 2.137951 3.486551 4.662017 6 7 8 9 10 6 C 0.000000 7 H 2.184053 0.000000 8 H 3.440877 2.494415 0.000000 9 H 2.129967 4.305813 5.012585 0.000000 10 H 1.089321 2.457801 4.305220 2.492591 0.000000 11 C 3.675759 5.306905 4.658595 2.639128 4.573951 12 C 4.215065 4.571264 2.634347 4.657313 5.302134 13 H 4.919749 5.561129 3.715143 4.927828 6.003744 14 H 4.047573 5.940595 5.615144 2.441811 4.768469 15 S 5.016754 6.228205 5.356702 4.389760 5.842184 16 O 5.105031 5.844386 4.526698 5.018733 6.035052 17 O 5.990221 7.439406 6.597531 4.908926 6.765758 18 H 4.602564 6.007281 4.928768 3.718674 5.562125 19 H 4.873723 4.761378 2.432341 5.612343 5.932748 11 12 13 14 15 11 C 0.000000 12 C 2.942267 0.000000 13 H 2.704322 1.080809 0.000000 14 H 1.080400 4.022521 3.726841 0.000000 15 S 2.969764 3.736322 3.448193 3.342021 0.000000 16 O 3.441817 2.951497 2.803213 4.151832 1.410734 17 O 3.298142 4.679468 4.122713 3.323122 1.410644 18 H 1.080369 2.708272 2.095036 1.796196 2.974492 19 H 4.023163 1.080949 1.799523 5.103352 4.488380 16 17 18 19 16 O 0.000000 17 O 2.609061 0.000000 18 H 3.267577 3.127791 0.000000 19 H 3.443605 5.497406 3.732241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059445 0.6042930 0.5424407 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6052872424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119607725289E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104766 -0.000089756 -0.000016747 2 6 -0.000290302 -0.000053472 0.000121708 3 6 -0.000305652 0.000057117 0.000211477 4 6 -0.000178480 0.000081087 0.000175175 5 6 0.000017327 0.000032699 0.000005187 6 6 0.000050031 -0.000054618 -0.000101768 7 1 -0.000005731 -0.000013685 -0.000005820 8 1 -0.000034718 -0.000010885 0.000015769 9 1 0.000011400 0.000008595 -0.000003278 10 1 0.000021223 -0.000002584 -0.000017125 11 6 -0.000237596 0.000162682 0.000318232 12 6 -0.000467675 0.000098062 0.000341234 13 1 -0.000043829 0.000013936 0.000035617 14 1 -0.000013236 0.000016771 0.000028685 15 16 0.000930873 0.000051960 -0.000684695 16 8 0.000843302 0.000126229 -0.000353228 17 8 -0.000112946 -0.000444025 -0.000138447 18 1 -0.000030259 0.000017219 0.000033285 19 1 -0.000048966 0.000002667 0.000034739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930873 RMS 0.000240990 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416538 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.00129 # 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 -3.113279 0.231894 -0.610989 2 6 0 -2.343285 1.184460 -0.050772 3 6 0 -1.102359 0.863616 0.674155 4 6 0 -0.732603 -0.571747 0.789001 5 6 0 -1.621758 -1.548033 0.136181 6 6 0 -2.740280 -1.174066 -0.514811 7 1 0 -4.028968 0.471551 -1.148318 8 1 0 -2.605953 2.241015 -0.115842 9 1 0 -1.333941 -2.595995 0.218029 10 1 0 -3.401285 -1.899301 -0.987765 11 6 0 0.363094 -0.991012 1.446339 12 6 0 -0.348250 1.851904 1.184972 13 1 0 0.580820 1.691027 1.713258 14 1 0 0.643223 -2.030679 1.534926 15 16 0 2.169131 -0.135575 -0.777647 16 8 0 1.777700 1.219027 -0.809984 17 8 0 3.230305 -0.861032 -0.197259 18 1 0 1.030755 -0.335966 1.986990 19 1 0 -0.598247 2.899213 1.089995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526613 1.486665 0.000000 5 C 2.439476 2.832326 2.524924 1.473060 0.000000 6 C 1.457774 2.436305 2.872033 2.468497 1.347121 7 H 1.088414 2.134098 3.469894 3.963294 3.394602 8 H 2.130520 1.090659 2.186805 3.498543 3.922887 9 H 3.442423 3.922100 3.497226 2.187509 1.089845 10 H 2.183324 3.392183 3.959893 3.470038 2.133861 11 C 4.220577 3.781336 2.486657 1.344779 2.442627 12 C 3.673594 2.439817 1.343997 2.485679 3.779068 13 H 4.601909 3.452362 2.144163 2.774793 4.222563 14 H 4.882161 4.665917 3.487825 2.139576 2.705471 15 S 5.297799 4.757388 3.716014 3.326364 4.147404 16 O 4.993567 4.190479 3.259406 3.473506 4.484213 17 O 6.450328 5.938889 4.744022 4.094024 4.911788 18 H 4.923919 4.224727 2.777176 2.144809 3.454045 19 H 4.041451 2.699423 2.137921 3.486576 4.662117 6 7 8 9 10 6 C 0.000000 7 H 2.184057 0.000000 8 H 3.440929 2.494390 0.000000 9 H 2.129959 4.305800 5.012599 0.000000 10 H 1.089302 2.457784 4.305231 2.492636 0.000000 11 C 3.675670 5.306745 4.658502 2.639061 4.573883 12 C 4.215159 4.571357 2.634530 4.657292 5.302202 13 H 4.919630 5.561105 3.715322 4.927533 6.003595 14 H 4.047629 5.940566 5.615117 2.441920 4.768572 15 S 5.024925 6.238785 5.374718 4.395060 5.846745 16 O 5.121149 5.864349 4.554416 5.029265 6.047931 17 O 5.987213 7.441595 6.609934 4.900500 6.758764 18 H 4.602404 6.006916 4.928324 3.718702 5.562029 19 H 4.873942 4.761664 2.432725 5.612386 5.932946 11 12 13 14 15 11 C 0.000000 12 C 2.942191 0.000000 13 H 2.704068 1.080805 0.000000 14 H 1.080383 4.022429 3.726499 0.000000 15 S 2.989926 3.760207 3.473300 3.356756 0.000000 16 O 3.460690 2.983295 2.832323 4.164880 1.410393 17 O 3.307447 4.698579 4.145220 3.325888 1.410401 18 H 1.080352 2.707704 2.094295 1.796273 2.996544 19 H 4.023059 1.080914 1.799547 5.103239 4.511808 16 17 18 19 16 O 0.000000 17 O 2.610008 0.000000 18 H 3.286182 3.143987 0.000000 19 H 3.475352 5.518540 3.731572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970422 0.6011048 0.5403349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2730384215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120757202657E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096023 -0.000084449 -0.000015660 2 6 -0.000268240 -0.000051826 0.000109529 3 6 -0.000284018 0.000051842 0.000195658 4 6 -0.000167114 0.000073704 0.000165220 5 6 0.000015659 0.000030208 0.000008175 6 6 0.000046512 -0.000051374 -0.000091138 7 1 -0.000005051 -0.000012831 -0.000005404 8 1 -0.000031977 -0.000010421 0.000014049 9 1 0.000010521 0.000008206 -0.000002601 10 1 0.000019874 -0.000002190 -0.000015267 11 6 -0.000224027 0.000150037 0.000298820 12 6 -0.000433892 0.000088790 0.000312413 13 1 -0.000041039 0.000012757 0.000032641 14 1 -0.000012518 0.000015600 0.000026858 15 16 0.000874328 0.000053029 -0.000646018 16 8 0.000795170 0.000120110 -0.000315665 17 8 -0.000123991 -0.000409083 -0.000134514 18 1 -0.000028992 0.000015577 0.000031601 19 1 -0.000045181 0.000002315 0.000031303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874328 RMS 0.000225517 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251370 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.27059 # 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 -3.116286 0.229315 -0.611628 2 6 0 -2.350836 1.183245 -0.047551 3 6 0 -1.110524 0.865023 0.679709 4 6 0 -0.737284 -0.569562 0.793868 5 6 0 -1.621385 -1.547363 0.136386 6 6 0 -2.738986 -1.175669 -0.517430 7 1 0 -4.031457 0.467072 -1.150701 8 1 0 -2.616883 2.239040 -0.111001 9 1 0 -1.330434 -2.594561 0.217027 10 1 0 -3.396102 -1.901983 -0.994092 11 6 0 0.356623 -0.986776 1.455245 12 6 0 -0.360601 1.854597 1.194020 13 1 0 0.567626 1.695350 1.724270 14 1 0 0.639084 -2.025779 1.544038 15 16 0 2.178063 -0.134632 -0.784990 16 8 0 1.794792 1.221985 -0.816710 17 8 0 3.228712 -0.870815 -0.199539 18 1 0 1.021764 -0.330136 1.997037 19 1 0 -0.613603 2.901299 1.100705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468756 1.472598 0.000000 4 C 2.876329 2.526631 1.486733 0.000000 5 C 2.439434 2.832340 2.525032 1.473095 0.000000 6 C 1.457810 2.436375 2.872187 2.468537 1.347095 7 H 1.088424 2.134088 3.469959 3.963273 3.394553 8 H 2.130499 1.090647 2.186838 3.498560 3.922890 9 H 3.442414 3.922121 3.497307 2.187508 1.089852 10 H 2.183348 3.392219 3.960026 3.470080 2.133860 11 C 4.220419 3.781233 2.486591 1.344664 2.442573 12 C 3.673651 2.439928 1.343934 2.485671 3.779087 13 H 4.601835 3.452394 2.144000 2.774575 4.222361 14 H 4.882126 4.665899 3.487826 2.139559 2.705565 15 S 5.309675 4.774049 3.736237 3.343832 4.156988 16 O 5.014593 4.216555 3.287485 3.494998 4.499771 17 O 6.452837 5.947572 4.755542 4.099602 4.908564 18 H 4.923574 4.224345 2.776762 2.144573 3.453968 19 H 4.041659 2.699663 2.137893 3.486592 4.662202 6 7 8 9 10 6 C 0.000000 7 H 2.184059 0.000000 8 H 3.440978 2.494367 0.000000 9 H 2.129953 4.305787 5.012609 0.000000 10 H 1.089284 2.457768 4.305242 2.492681 0.000000 11 C 3.675585 5.306588 4.658407 2.638999 4.573817 12 C 4.215245 4.571447 2.634708 4.657263 5.302264 13 H 4.919518 5.561087 3.715496 4.927246 6.003452 14 H 4.047678 5.940529 5.615083 2.442022 4.768664 15 S 5.033162 6.249315 5.392596 4.400550 5.851374 16 O 5.137456 5.884439 4.582063 5.040007 6.061025 17 O 5.983929 7.443434 6.621934 4.891895 6.751502 18 H 4.602251 6.006566 4.927904 3.718722 5.561933 19 H 4.874145 4.761935 2.433095 5.612416 5.933127 11 12 13 14 15 11 C 0.000000 12 C 2.942117 0.000000 13 H 2.703830 1.080800 0.000000 14 H 1.080368 4.022338 3.726177 0.000000 15 S 3.010390 3.783957 3.498390 3.371835 0.000000 16 O 3.479760 3.014789 2.861222 4.178129 1.410075 17 O 3.316723 4.717313 4.167448 3.328690 1.410170 18 H 1.080337 2.707180 2.093618 1.796346 3.019094 19 H 4.022955 1.080880 1.799568 5.103123 4.534989 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 3.305120 3.160364 0.000000 19 H 3.506700 5.539211 3.730952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882169 0.5979494 0.5382375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9444057069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121830015877E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087570 -0.000079344 -0.000015023 2 6 -0.000247545 -0.000050279 0.000098438 3 6 -0.000263705 0.000046581 0.000180831 4 6 -0.000156950 0.000066305 0.000156794 5 6 0.000013624 0.000027621 0.000011257 6 6 0.000043368 -0.000048413 -0.000081769 7 1 -0.000004374 -0.000012004 -0.000005066 8 1 -0.000029412 -0.000009966 0.000012502 9 1 0.000009639 0.000007778 -0.000001930 10 1 0.000018660 -0.000001813 -0.000013626 11 6 -0.000212884 0.000137619 0.000282747 12 6 -0.000401241 0.000080147 0.000284744 13 1 -0.000038248 0.000011645 0.000029726 14 1 -0.000012040 0.000014417 0.000025425 15 16 0.000823232 0.000055090 -0.000611172 16 8 0.000749256 0.000114555 -0.000280390 17 8 -0.000134354 -0.000375963 -0.000131695 18 1 -0.000027916 0.000013994 0.000030153 19 1 -0.000041540 0.000002030 0.000028055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823232 RMS 0.000211280 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011207387 at pt 95 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.53989 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119234 0.226711 -0.612293 2 6 0 -2.358287 1.181985 -0.044440 3 6 0 -1.118640 0.866360 0.685200 4 6 0 -0.742013 -0.567443 0.798819 5 6 0 -1.621051 -1.546729 0.136706 6 6 0 -2.737702 -1.177288 -0.519957 7 1 0 -4.033862 0.462582 -1.153133 8 1 0 -2.627649 2.237017 -0.106372 9 1 0 -1.327009 -2.593159 0.216207 10 1 0 -3.390948 -1.904663 -1.000266 11 6 0 0.350030 -0.982640 1.464318 12 6 0 -0.372799 1.857214 1.202828 13 1 0 0.554542 1.699593 1.735099 14 1 0 0.634793 -2.020982 1.553324 15 16 0 2.187027 -0.133579 -0.792475 16 8 0 1.812011 1.225060 -0.823096 17 8 0 3.226814 -0.880580 -0.201885 18 1 0 1.012556 -0.324453 2.007411 19 1 0 -0.628694 2.903307 1.110968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876299 2.526643 1.486791 0.000000 5 C 2.439393 2.832351 2.525127 1.473127 0.000000 6 C 1.457843 2.436441 2.872328 2.468574 1.347071 7 H 1.088433 2.134078 3.470018 3.963248 3.394506 8 H 2.130480 1.090635 2.186869 3.498570 3.922890 9 H 3.442404 3.922140 3.497377 2.187506 1.089860 10 H 2.183370 3.392254 3.960146 3.470119 2.133860 11 C 4.220265 3.781129 2.486527 1.344558 2.442521 12 C 3.673705 2.440036 1.343877 2.485659 3.779097 13 H 4.601767 3.452427 2.143851 2.774369 4.222164 14 H 4.882083 4.665874 3.487823 2.139544 2.705652 15 S 5.321530 4.790631 3.756439 3.361508 4.166753 16 O 5.035705 4.242588 3.315469 3.516634 4.515524 17 O 6.454987 5.955865 4.766728 4.105004 4.905120 18 H 4.923242 4.223983 2.776377 2.144353 3.453894 19 H 4.041854 2.699891 2.137867 3.486601 4.662273 6 7 8 9 10 6 C 0.000000 7 H 2.184060 0.000000 8 H 3.441024 2.494346 0.000000 9 H 2.129948 4.305775 5.012616 0.000000 10 H 1.089267 2.457754 4.305251 2.492725 0.000000 11 C 3.675503 5.306432 4.658308 2.638941 4.573753 12 C 4.215324 4.571534 2.634882 4.657226 5.302317 13 H 4.919409 5.561072 3.715667 4.926965 6.003313 14 H 4.047720 5.940483 5.615040 2.442117 4.768747 15 S 5.041483 6.259787 5.410321 4.406293 5.856084 16 O 5.153937 5.904619 4.609592 5.050979 6.074318 17 O 5.980356 7.444889 6.633497 4.883137 6.743956 18 H 4.602103 6.006229 4.927504 3.718737 5.561837 19 H 4.874330 4.762191 2.433451 5.612431 5.933290 11 12 13 14 15 11 C 0.000000 12 C 2.942045 0.000000 13 H 2.703612 1.080795 0.000000 14 H 1.080354 4.022249 3.725877 0.000000 15 S 3.031267 3.807519 3.523373 3.387403 0.000000 16 O 3.499084 3.045879 2.889770 4.191659 1.409778 17 O 3.326039 4.735605 4.189301 3.331644 1.409953 18 H 1.080325 2.706701 2.093010 1.796416 3.042233 19 H 4.022853 1.080848 1.799587 5.103009 4.557856 16 17 18 19 16 O 0.000000 17 O 2.611760 0.000000 18 H 3.324438 3.176981 0.000000 19 H 3.537535 5.559346 3.730381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794527 0.5948271 0.5361502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6193390209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122831956994E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079533 -0.000074480 -0.000014653 2 6 -0.000228202 -0.000048831 0.000088344 3 6 -0.000244652 0.000041367 0.000166873 4 6 -0.000147827 0.000058945 0.000149687 5 6 0.000011338 0.000024971 0.000014300 6 6 0.000040533 -0.000045743 -0.000073477 7 1 -0.000003723 -0.000011211 -0.000004775 8 1 -0.000027020 -0.000009524 0.000011119 9 1 0.000008775 0.000007324 -0.000001285 10 1 0.000017566 -0.000001454 -0.000012175 11 6 -0.000203937 0.000125517 0.000269548 12 6 -0.000369771 0.000072161 0.000258212 13 1 -0.000035483 0.000010606 0.000026905 14 1 -0.000011773 0.000013232 0.000024335 15 16 0.000777142 0.000057910 -0.000579562 16 8 0.000705730 0.000109550 -0.000247344 17 8 -0.000144097 -0.000344630 -0.000129941 18 1 -0.000027019 0.000012475 0.000028911 19 1 -0.000038046 0.000001814 0.000024979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777142 RMS 0.000198218 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297248 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80919 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122113 0.224084 -0.612990 2 6 0 -2.365624 1.180679 -0.041441 3 6 0 -1.126687 0.867618 0.690616 4 6 0 -0.746803 -0.565406 0.803878 5 6 0 -1.620772 -1.546143 0.137152 6 6 0 -2.736428 -1.178925 -0.522397 7 1 0 -4.036169 0.458090 -1.155621 8 1 0 -2.638233 2.234947 -0.101952 9 1 0 -1.323690 -2.591802 0.215584 10 1 0 -3.385822 -1.907336 -1.006305 11 6 0 0.343268 -0.978632 1.473622 12 6 0 -0.384797 1.859743 1.211345 13 1 0 0.541635 1.703739 1.745661 14 1 0 0.630278 -2.016320 1.562878 15 16 0 2.196032 -0.132392 -0.800118 16 8 0 1.829337 1.228263 -0.829112 17 8 0 3.224598 -0.890320 -0.204315 18 1 0 1.003088 -0.318948 2.018171 19 1 0 -0.643452 2.905233 1.120719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832360 2.525210 1.473157 0.000000 6 C 1.457873 2.436503 2.872457 2.468607 1.347050 7 H 1.088442 2.134070 3.470071 3.963220 3.394460 8 H 2.130462 1.090622 2.186898 3.498573 3.922886 9 H 3.442394 3.922156 3.497436 2.187503 1.089868 10 H 2.183390 3.392287 3.960254 3.470153 2.133860 11 C 4.220112 3.781024 2.486465 1.344458 2.442473 12 C 3.673755 2.440138 1.343827 2.485644 3.779099 13 H 4.601701 3.452460 2.143715 2.774175 4.221971 14 H 4.882033 4.665841 3.487817 2.139529 2.705732 15 S 5.333362 4.807125 3.776608 3.379435 4.176740 16 O 5.056870 4.268535 3.343309 3.538418 4.531472 17 O 6.456752 5.963736 4.777544 4.110237 4.901460 18 H 4.922923 4.223637 2.776019 2.144148 3.453822 19 H 4.042036 2.700106 2.137844 3.486603 4.662328 6 7 8 9 10 6 C 0.000000 7 H 2.184060 0.000000 8 H 3.441066 2.494326 0.000000 9 H 2.129945 4.305762 5.012620 0.000000 10 H 1.089249 2.457741 4.305259 2.492769 0.000000 11 C 3.675424 5.306276 4.658205 2.638887 4.573691 12 C 4.215392 4.571616 2.635052 4.657179 5.302359 13 H 4.919302 5.561058 3.715833 4.926687 6.003174 14 H 4.047754 5.940427 5.614988 2.442206 4.768819 15 S 5.049903 6.270198 5.427877 4.412345 5.860890 16 O 5.170574 5.924857 4.636955 5.062200 6.087796 17 O 5.976479 7.445934 6.644588 4.874247 6.736109 18 H 4.601959 6.005902 4.927121 3.718748 5.561742 19 H 4.874497 4.762432 2.433794 5.612431 5.933434 11 12 13 14 15 11 C 0.000000 12 C 2.941980 0.000000 13 H 2.703418 1.080790 0.000000 14 H 1.080341 4.022166 3.725601 0.000000 15 S 3.052662 3.830831 3.548154 3.403603 0.000000 16 O 3.518716 3.076463 2.917826 4.205553 1.409499 17 O 3.335465 4.753385 4.210681 3.334867 1.409746 18 H 1.080315 2.706269 2.092477 1.796483 3.066051 19 H 4.022756 1.080816 1.799603 5.102899 4.580333 16 17 18 19 16 O 0.000000 17 O 2.612569 0.000000 18 H 3.344184 3.193903 0.000000 19 H 3.567738 5.578866 3.729860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707367 0.5917388 0.5340748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2978191113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123768653324E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072005 -0.000069913 -0.000014430 2 6 -0.000210194 -0.000047470 0.000079192 3 6 -0.000226839 0.000036227 0.000153731 4 6 -0.000139616 0.000051674 0.000143703 5 6 0.000008926 0.000022299 0.000017237 6 6 0.000037953 -0.000043345 -0.000066123 7 1 -0.000003113 -0.000010459 -0.000004520 8 1 -0.000024799 -0.000009091 0.000009880 9 1 0.000007940 0.000006853 -0.000000677 10 1 0.000016580 -0.000001117 -0.000010894 11 6 -0.000196947 0.000113832 0.000258785 12 6 -0.000339558 0.000064848 0.000232853 13 1 -0.000032760 0.000009645 0.000024199 14 1 -0.000011683 0.000012053 0.000023522 15 16 0.000735627 0.000061298 -0.000550655 16 8 0.000664754 0.000105049 -0.000216544 17 8 -0.000153261 -0.000315067 -0.000129182 18 1 -0.000026299 0.000011022 0.000027852 19 1 -0.000034706 0.000001664 0.000022071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735627 RMS 0.000186280 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013522514 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.07848 # 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 -3.124913 0.221439 -0.613722 2 6 0 -2.372832 1.179326 -0.038555 3 6 0 -1.134647 0.868788 0.695946 4 6 0 -0.751667 -0.563470 0.809064 5 6 0 -1.620559 -1.545615 0.137733 6 6 0 -2.735166 -1.180581 -0.524756 7 1 0 -4.038370 0.453605 -1.158168 8 1 0 -2.648613 2.232830 -0.097739 9 1 0 -1.320501 -2.590506 0.215174 10 1 0 -3.380725 -1.910000 -1.012224 11 6 0 0.336295 -0.974781 1.483216 12 6 0 -0.396544 1.862176 1.219521 13 1 0 0.528972 1.707773 1.755875 14 1 0 0.625470 -2.011828 1.572785 15 16 0 2.205084 -0.131052 -0.807927 16 8 0 1.846748 1.231604 -0.834729 17 8 0 3.222050 -0.900022 -0.206847 18 1 0 0.993320 -0.313653 2.029375 19 1 0 -0.657809 2.907070 1.129893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876230 2.526651 1.486886 0.000000 5 C 2.439313 2.832366 2.525283 1.473183 0.000000 6 C 1.457901 2.436562 2.872574 2.468637 1.347030 7 H 1.088450 2.134062 3.470118 3.963187 3.394414 8 H 2.130445 1.090610 2.186925 3.498569 3.922880 9 H 3.442384 3.922169 3.497484 2.187499 1.089875 10 H 2.183409 3.392317 3.960350 3.470184 2.133860 11 C 4.219959 3.780916 2.486405 1.344366 2.442428 12 C 3.673799 2.440236 1.343781 2.485628 3.779090 13 H 4.601637 3.452492 2.143589 2.773992 4.221777 14 H 4.881974 4.665800 3.487808 2.139514 2.705804 15 S 5.345170 4.823520 3.796725 3.397650 4.186981 16 O 5.078060 4.294354 3.370952 3.560351 4.547620 17 O 6.458108 5.971156 4.787956 4.115309 4.897590 18 H 4.922614 4.223304 2.775687 2.143956 3.453752 19 H 4.042204 2.700310 2.137822 3.486601 4.662368 6 7 8 9 10 6 C 0.000000 7 H 2.184059 0.000000 8 H 3.441106 2.494309 0.000000 9 H 2.129944 4.305751 5.012620 0.000000 10 H 1.089231 2.457728 4.305266 2.492812 0.000000 11 C 3.675347 5.306117 4.658096 2.638839 4.573630 12 C 4.215450 4.571692 2.635217 4.657122 5.302389 13 H 4.919193 5.561042 3.715994 4.926409 6.003031 14 H 4.047780 5.940359 5.614925 2.442290 4.768882 15 S 5.058435 6.280542 5.445244 4.418755 5.865804 16 O 5.187355 5.945124 4.664105 5.073685 6.101446 17 O 5.972286 7.446543 6.655174 4.865244 6.727951 18 H 4.601820 6.005581 4.926749 3.718757 5.561646 19 H 4.874645 4.762657 2.434128 5.612416 5.933557 11 12 13 14 15 11 C 0.000000 12 C 2.941923 0.000000 13 H 2.703250 1.080785 0.000000 14 H 1.080329 4.022091 3.725354 0.000000 15 S 3.074669 3.853826 3.572634 3.420569 0.000000 16 O 3.538710 3.106432 2.945251 4.219893 1.409239 17 O 3.345068 4.770585 4.231493 3.338477 1.409549 18 H 1.080306 2.705885 2.092028 1.796549 3.090631 19 H 4.022667 1.080785 1.799616 5.102795 4.602336 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 3.364409 3.211192 0.000000 19 H 3.597185 5.597689 3.729390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620589 0.5886857 0.5320132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9798716865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645602239E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065042 -0.000065665 -0.000014274 2 6 -0.000193504 -0.000046196 0.000070925 3 6 -0.000210231 0.000031219 0.000141370 4 6 -0.000132148 0.000044558 0.000138692 5 6 0.000006468 0.000019637 0.000019988 6 6 0.000035598 -0.000041228 -0.000059578 7 1 -0.000002556 -0.000009751 -0.000004285 8 1 -0.000022746 -0.000008671 0.000008776 9 1 0.000007145 0.000006372 -0.000000118 10 1 0.000015687 -0.000000807 -0.000009754 11 6 -0.000191679 0.000102670 0.000250016 12 6 -0.000310710 0.000058190 0.000208732 13 1 -0.000030106 0.000008763 0.000021636 14 1 -0.000011745 0.000010893 0.000022940 15 16 0.000698252 0.000065073 -0.000523982 16 8 0.000626466 0.000100980 -0.000188035 17 8 -0.000161880 -0.000287248 -0.000129318 18 1 -0.000025740 0.000009639 0.000026940 19 1 -0.000031529 0.000001572 0.000019330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698252 RMS 0.000175416 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014889421 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.34777 # 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 -3.127629 0.218776 -0.614491 2 6 0 -2.379895 1.177922 -0.035784 3 6 0 -1.142498 0.869859 0.701175 4 6 0 -0.756615 -0.561650 0.814390 5 6 0 -1.620424 -1.545157 0.138456 6 6 0 -2.733917 -1.182257 -0.527035 7 1 0 -4.040456 0.449135 -1.160770 8 1 0 -2.658767 2.230668 -0.093731 9 1 0 -1.317461 -2.589283 0.214983 10 1 0 -3.375658 -1.912652 -1.018032 11 6 0 0.329069 -0.971114 1.493151 12 6 0 -0.407986 1.864503 1.227304 13 1 0 0.516620 1.711681 1.765665 14 1 0 0.620303 -2.007538 1.583126 15 16 0 2.214189 -0.129539 -0.815908 16 8 0 1.864224 1.235091 -0.839924 17 8 0 3.219158 -0.909674 -0.209500 18 1 0 0.983212 -0.308598 2.041072 19 1 0 -0.671694 2.908817 1.138426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468932 1.472808 0.000000 4 C 2.876191 2.526647 1.486923 0.000000 5 C 2.439274 2.832369 2.525345 1.473207 0.000000 6 C 1.457928 2.436618 2.872680 2.468663 1.347012 7 H 1.088458 2.134054 3.470160 3.963150 3.394370 8 H 2.130430 1.090597 2.186950 3.498558 3.922872 9 H 3.442373 3.922179 3.497522 2.187495 1.089882 10 H 2.183426 3.392345 3.960434 3.470211 2.133861 11 C 4.219805 3.780805 2.486347 1.344279 2.442385 12 C 3.673838 2.440330 1.343740 2.485610 3.779071 13 H 4.601571 3.452523 2.143473 2.773821 4.221582 14 H 4.881904 4.665749 3.487796 2.139498 2.705869 15 S 5.356950 4.839799 3.816764 3.416177 4.197504 16 O 5.099246 4.320006 3.398346 3.582433 4.563965 17 O 6.459034 5.978096 4.797928 4.120223 4.893513 18 H 4.922311 4.222980 2.775379 2.143777 3.453685 19 H 4.042357 2.700503 2.137801 3.486595 4.662393 6 7 8 9 10 6 C 0.000000 7 H 2.184058 0.000000 8 H 3.441142 2.494293 0.000000 9 H 2.129944 4.305739 5.012618 0.000000 10 H 1.089213 2.457716 4.305272 2.492856 0.000000 11 C 3.675271 5.305955 4.657980 2.638796 4.573569 12 C 4.215496 4.571762 2.635380 4.657054 5.302406 13 H 4.919079 5.561024 3.716152 4.926130 6.002881 14 H 4.047797 5.940277 5.614850 2.442370 4.768934 15 S 5.067091 6.290817 5.462401 4.425565 5.870837 16 O 5.204265 5.965393 4.690994 5.085449 6.115257 17 O 5.967766 7.446696 6.665220 4.856149 6.719470 18 H 4.601684 6.005264 4.926385 3.718766 5.561551 19 H 4.874773 4.762867 2.434452 5.612385 5.933657 11 12 13 14 15 11 C 0.000000 12 C 2.941879 0.000000 13 H 2.703115 1.080779 0.000000 14 H 1.080318 4.022026 3.725139 0.000000 15 S 3.097367 3.876431 3.596714 3.438418 0.000000 16 O 3.559113 3.135686 2.971913 4.234755 1.408996 17 O 3.354908 4.787132 4.251645 3.342583 1.409363 18 H 1.080300 2.705553 2.091670 1.796612 3.116039 19 H 4.022589 1.080755 1.799626 5.102701 4.623780 16 17 18 19 16 O 0.000000 17 O 2.614058 0.000000 18 H 3.385158 3.228904 0.000000 19 H 3.625755 5.615737 3.728972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534134 0.5856697 0.5299678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655794664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125468148753E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058691 -0.000061767 -0.000014112 2 6 -0.000178080 -0.000044991 0.000063457 3 6 -0.000194795 0.000026378 0.000129801 4 6 -0.000125308 0.000037657 0.000134503 5 6 0.000004043 0.000017021 0.000022529 6 6 0.000033439 -0.000039369 -0.000053734 7 1 -0.000002058 -0.000009093 -0.000004065 8 1 -0.000020852 -0.000008259 0.000007793 9 1 0.000006400 0.000005894 0.000000387 10 1 0.000014880 -0.000000525 -0.000008743 11 6 -0.000187869 0.000092122 0.000242789 12 6 -0.000283336 0.000052171 0.000185915 13 1 -0.000027543 0.000007959 0.000019234 14 1 -0.000011921 0.000009771 0.000022533 15 16 0.000664480 0.000069054 -0.000499073 16 8 0.000590993 0.000097289 -0.000161869 17 8 -0.000169931 -0.000261165 -0.000130255 18 1 -0.000025324 0.000008335 0.000026146 19 1 -0.000028527 0.000001520 0.000016762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664480 RMS 0.000165562 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016394211 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61706 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130254 0.216099 -0.615295 2 6 0 -2.386800 1.176469 -0.033131 3 6 0 -1.150221 0.870825 0.706288 4 6 0 -0.761653 -0.559961 0.819869 5 6 0 -1.620377 -1.544777 0.139327 6 6 0 -2.732684 -1.183957 -0.529237 7 1 0 -4.042426 0.444687 -1.163422 8 1 0 -2.668678 2.228463 -0.089928 9 1 0 -1.314586 -2.588147 0.215018 10 1 0 -3.370625 -1.915289 -1.023737 11 6 0 0.321557 -0.967657 1.503469 12 6 0 -0.419075 1.866717 1.234646 13 1 0 0.504641 1.715451 1.774959 14 1 0 0.614722 -2.003480 1.593963 15 16 0 2.223343 -0.127835 -0.824055 16 8 0 1.881746 1.238734 -0.844677 17 8 0 3.215913 -0.919263 -0.212294 18 1 0 0.972731 -0.303810 2.053301 19 1 0 -0.685039 2.910469 1.146257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526638 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473230 0.000000 6 C 1.457952 2.436671 2.872775 2.468687 1.346995 7 H 1.088464 2.134048 3.470196 3.963109 3.394325 8 H 2.130416 1.090584 2.186973 3.498540 3.922861 9 H 3.442363 3.922188 3.497549 2.187491 1.089889 10 H 2.183441 3.392370 3.960506 3.470234 2.133862 11 C 4.219649 3.780690 2.486291 1.344198 2.442347 12 C 3.673869 2.440419 1.343703 2.485592 3.779040 13 H 4.601503 3.452553 2.143366 2.773662 4.221383 14 H 4.881823 4.665688 3.487781 2.139480 2.705927 15 S 5.368693 4.855944 3.836692 3.435028 4.208326 16 O 5.120404 4.345454 3.425445 3.604661 4.580509 17 O 6.459511 5.984529 4.807424 4.124983 4.889233 18 H 4.922012 4.222663 2.775093 2.143609 3.453622 19 H 4.042496 2.700686 2.137783 3.486586 4.662401 6 7 8 9 10 6 C 0.000000 7 H 2.184055 0.000000 8 H 3.441177 2.494280 0.000000 9 H 2.129946 4.305728 5.012614 0.000000 10 H 1.089195 2.457705 4.305277 2.492900 0.000000 11 C 3.675196 5.305787 4.657854 2.638760 4.573509 12 C 4.215528 4.571824 2.635540 4.656973 5.302406 13 H 4.918958 5.561002 3.716307 4.925846 6.002721 14 H 4.047805 5.940179 5.614761 2.442448 4.768975 15 S 5.075876 6.301017 5.479321 4.432803 5.875997 16 O 5.221293 5.985644 4.717581 5.097501 6.129219 17 O 5.962912 7.446374 6.674695 4.846977 6.710662 18 H 4.601550 6.004945 4.926023 3.718777 5.561454 19 H 4.874879 4.763061 2.434771 5.612336 5.933733 11 12 13 14 15 11 C 0.000000 12 C 2.941849 0.000000 13 H 2.703015 1.080774 0.000000 14 H 1.080307 4.021973 3.724959 0.000000 15 S 3.120810 3.898571 3.620292 3.457240 0.000000 16 O 3.579964 3.164131 2.997694 4.250208 1.408768 17 O 3.365038 4.802963 4.271051 3.347280 1.409185 18 H 1.080294 2.705275 2.091410 1.796674 3.142320 19 H 4.022523 1.080725 1.799632 5.102618 4.644578 16 17 18 19 16 O 0.000000 17 O 2.614739 0.000000 18 H 3.406469 3.247086 0.000000 19 H 3.653341 5.632932 3.728609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447988 0.5826934 0.5279409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3550803280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126241412463E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052945 -0.000058231 -0.000013930 2 6 -0.000163905 -0.000043848 0.000056764 3 6 -0.000180465 0.000021763 0.000118998 4 6 -0.000118956 0.000031042 0.000130988 5 6 0.000001719 0.000014484 0.000024837 6 6 0.000031467 -0.000037756 -0.000048501 7 1 -0.000001624 -0.000008488 -0.000003852 8 1 -0.000019118 -0.000007858 0.000006923 9 1 0.000005708 0.000005422 0.000000842 10 1 0.000014144 -0.000000276 -0.000007843 11 6 -0.000185207 0.000082294 0.000236678 12 6 -0.000257538 0.000046750 0.000164489 13 1 -0.000025095 0.000007227 0.000016998 14 1 -0.000012190 0.000008703 0.000022247 15 16 0.000633803 0.000073140 -0.000475446 16 8 0.000558382 0.000093792 -0.000138076 17 8 -0.000177444 -0.000236766 -0.000131892 18 1 -0.000025030 0.000007108 0.000025407 19 1 -0.000025706 0.000001498 0.000014369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633803 RMS 0.000156642 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018041520 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.88635 # 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 -3.132784 0.213408 -0.616130 2 6 0 -2.393535 1.174964 -0.030597 3 6 0 -1.157795 0.871679 0.711270 4 6 0 -0.766786 -0.558417 0.825503 5 6 0 -1.620423 -1.544485 0.140346 6 6 0 -2.731469 -1.185681 -0.531360 7 1 0 -4.044280 0.440266 -1.166111 8 1 0 -2.678327 2.226216 -0.086327 9 1 0 -1.311887 -2.587109 0.215280 10 1 0 -3.365630 -1.917910 -1.029344 11 6 0 0.313735 -0.964429 1.514194 12 6 0 -0.429765 1.868811 1.241505 13 1 0 0.493092 1.719072 1.783696 14 1 0 0.608684 -1.999677 1.605341 15 16 0 2.232541 -0.125929 -0.832353 16 8 0 1.899300 1.242538 -0.848980 17 8 0 3.212307 -0.928777 -0.215246 18 1 0 0.961857 -0.299312 2.066086 19 1 0 -0.697785 2.912026 1.153335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468987 1.472889 0.000000 4 C 2.876103 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872858 2.468708 1.346980 7 H 1.088470 2.134041 3.470227 3.963062 3.394282 8 H 2.130404 1.090570 2.186996 3.498515 3.922847 9 H 3.442354 3.922194 3.497566 2.187486 1.089896 10 H 2.183455 3.392394 3.960566 3.470255 2.133863 11 C 4.219488 3.780567 2.486238 1.344123 2.442312 12 C 3.673892 2.440503 1.343669 2.485574 3.778995 13 H 4.601431 3.452582 2.143268 2.773515 4.221178 14 H 4.881728 4.665614 3.487764 2.139461 2.705980 15 S 5.380392 4.871931 3.856471 3.454200 4.219452 16 O 5.141517 4.370668 3.452208 3.627030 4.597251 17 O 6.459526 5.990432 4.816416 4.129589 4.884754 18 H 4.921712 4.222348 2.774828 2.143452 3.453563 19 H 4.042619 2.700860 2.137766 3.486576 4.662392 6 7 8 9 10 6 C 0.000000 7 H 2.184052 0.000000 8 H 3.441210 2.494269 0.000000 9 H 2.129949 4.305718 5.012606 0.000000 10 H 1.089177 2.457695 4.305282 2.492945 0.000000 11 C 3.675121 5.305609 4.657716 2.638734 4.573449 12 C 4.215544 4.571878 2.635698 4.656876 5.302387 13 H 4.918828 5.560975 3.716461 4.925553 6.002547 14 H 4.047802 5.940062 5.614656 2.442527 4.769007 15 S 5.084788 6.311136 5.495977 4.440486 5.881286 16 O 5.238430 6.005859 4.743831 5.109850 6.143326 17 O 5.957718 7.445567 6.683575 4.837742 6.701522 18 H 4.601417 6.004621 4.925659 3.718791 5.561357 19 H 4.874964 4.763239 2.435086 5.612268 5.933782 11 12 13 14 15 11 C 0.000000 12 C 2.941836 0.000000 13 H 2.702957 1.080767 0.000000 14 H 1.080297 4.021934 3.724818 0.000000 15 S 3.145025 3.920172 3.643271 3.477096 0.000000 16 O 3.601292 3.191690 3.022497 4.266303 1.408556 17 O 3.375493 4.818019 4.289639 3.352643 1.409017 18 H 1.080290 2.705052 2.091258 1.796736 3.169488 19 H 4.022473 1.080697 1.799634 5.102548 4.664647 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 3.428368 3.265766 0.000000 19 H 3.679850 5.649212 3.728299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362182 0.5797595 0.5259349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485706257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970177432E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047791 -0.000055061 -0.000013694 2 6 -0.000150921 -0.000042757 0.000050775 3 6 -0.000167175 0.000017430 0.000108962 4 6 -0.000112958 0.000024793 0.000127985 5 6 -0.000000454 0.000012056 0.000026891 6 6 0.000029665 -0.000036370 -0.000043779 7 1 -0.000001251 -0.000007935 -0.000003650 8 1 -0.000017535 -0.000007470 0.000006151 9 1 0.000005074 0.000004964 0.000001243 10 1 0.000013472 -0.000000060 -0.000007035 11 6 -0.000183374 0.000073262 0.000231223 12 6 -0.000233411 0.000041875 0.000144500 13 1 -0.000022777 0.000006563 0.000014935 14 1 -0.000012514 0.000007711 0.000022027 15 16 0.000605598 0.000077155 -0.000452655 16 8 0.000528616 0.000090410 -0.000116632 17 8 -0.000184364 -0.000214016 -0.000134096 18 1 -0.000024824 0.000005969 0.000024692 19 1 -0.000023075 0.000001484 0.000012154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605598 RMS 0.000148554 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019813896 at pt 191 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.15563 # 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 -3.135219 0.210703 -0.616992 2 6 0 -2.400089 1.173408 -0.028182 3 6 0 -1.165203 0.872419 0.716110 4 6 0 -0.772013 -0.557026 0.831291 5 6 0 -1.620566 -1.544288 0.141515 6 6 0 -2.730275 -1.187433 -0.533405 7 1 0 -4.046018 0.435875 -1.168826 8 1 0 -2.687704 2.223929 -0.082924 9 1 0 -1.309373 -2.586177 0.215767 10 1 0 -3.360680 -1.920516 -1.034850 11 6 0 0.305591 -0.961443 1.525333 12 6 0 -0.440020 1.870782 1.247848 13 1 0 0.482017 1.722538 1.791829 14 1 0 0.602161 -1.996148 1.617282 15 16 0 2.241769 -0.123811 -0.840782 16 8 0 1.916875 1.246507 -0.852829 17 8 0 3.208335 -0.938206 -0.218376 18 1 0 0.950578 -0.295116 2.079428 19 1 0 -0.709886 2.913487 1.159623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439160 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872931 2.468725 1.346966 7 H 1.088475 2.134035 3.470252 3.963008 3.394239 8 H 2.130394 1.090557 2.187017 3.498482 3.922832 9 H 3.442345 3.922199 3.497572 2.187482 1.089902 10 H 2.183468 3.392415 3.960614 3.470271 2.133864 11 C 4.219320 3.780436 2.486187 1.344052 2.442283 12 C 3.673906 2.440584 1.343638 2.485556 3.778937 13 H 4.601354 3.452610 2.143177 2.773380 4.220965 14 H 4.881617 4.665526 3.487745 2.139440 2.706027 15 S 5.392030 4.887734 3.876060 3.473671 4.230874 16 O 5.162574 4.395631 3.478608 3.649536 4.614190 17 O 6.459068 5.995790 4.824879 4.134037 4.880076 18 H 4.921410 4.222032 2.774582 2.143306 3.453508 19 H 4.042728 2.701027 2.137750 3.486563 4.662364 6 7 8 9 10 6 C 0.000000 7 H 2.184049 0.000000 8 H 3.441241 2.494261 0.000000 9 H 2.129955 4.305708 5.012597 0.000000 10 H 1.089159 2.457686 4.305286 2.492992 0.000000 11 C 3.675046 5.305421 4.657564 2.638718 4.573390 12 C 4.215544 4.571925 2.635858 4.656763 5.302349 13 H 4.918685 5.560943 3.716614 4.925248 6.002356 14 H 4.047790 5.939925 5.614531 2.442609 4.769028 15 S 5.093820 6.321166 5.512344 4.448612 5.886701 16 O 5.255674 6.026033 4.769723 5.122503 6.157577 17 O 5.952180 7.444266 6.691839 4.828454 6.692048 18 H 4.601283 6.004288 4.925287 3.718812 5.561258 19 H 4.875025 4.763404 2.435401 5.612179 5.933802 11 12 13 14 15 11 C 0.000000 12 C 2.941841 0.000000 13 H 2.702942 1.080761 0.000000 14 H 1.080288 4.021911 3.724718 0.000000 15 S 3.170002 3.941164 3.665566 3.498005 0.000000 16 O 3.623111 3.218310 3.046250 4.283075 1.408358 17 O 3.386293 4.832258 4.307353 3.358723 1.408857 18 H 1.080287 2.704885 2.091217 1.796798 3.197521 19 H 4.022439 1.080669 1.799632 5.102493 4.683916 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 3.450863 3.284955 0.000000 19 H 3.705220 5.664527 3.728044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276798 0.5768714 0.5239521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462878580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127658764460E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043206 -0.000052236 -0.000013389 2 6 -0.000139052 -0.000041710 0.000045422 3 6 -0.000154848 0.000013431 0.000099677 4 6 -0.000107190 0.000018982 0.000125308 5 6 -0.000002424 0.000009758 0.000028692 6 6 0.000028018 -0.000035192 -0.000039480 7 1 -0.000000939 -0.000007437 -0.000003450 8 1 -0.000016094 -0.000007098 0.000005470 9 1 0.000004498 0.000004527 0.000001594 10 1 0.000012852 0.000000119 -0.000006306 11 6 -0.000182006 0.000065093 0.000225987 12 6 -0.000211018 0.000037490 0.000125968 13 1 -0.000020604 0.000005964 0.000013038 14 1 -0.000012858 0.000006812 0.000021819 15 16 0.000579217 0.000080956 -0.000430227 16 8 0.000501600 0.000087031 -0.000097470 17 8 -0.000190636 -0.000192870 -0.000136737 18 1 -0.000024668 0.000004923 0.000023959 19 1 -0.000020642 0.000001456 0.000010124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579217 RMS 0.000141177 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021695843 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42491 # 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 -3.137560 0.207985 -0.617874 2 6 0 -2.406458 1.171800 -0.025885 3 6 0 -1.172432 0.873043 0.720793 4 6 0 -0.777328 -0.555792 0.837226 5 6 0 -1.620807 -1.544189 0.142830 6 6 0 -2.729105 -1.189215 -0.535368 7 1 0 -4.047649 0.431514 -1.171553 8 1 0 -2.696801 2.221603 -0.079716 9 1 0 -1.307043 -2.585356 0.216477 10 1 0 -3.355777 -1.923110 -1.040251 11 6 0 0.297126 -0.958703 1.536876 12 6 0 -0.449815 1.872629 1.253653 13 1 0 0.471449 1.725847 1.799324 14 1 0 0.595146 -1.992897 1.629783 15 16 0 2.251011 -0.121477 -0.849309 16 8 0 1.934474 1.250641 -0.856230 17 8 0 3.203993 -0.947542 -0.221701 18 1 0 0.938901 -0.291225 2.093305 19 1 0 -0.721311 2.914855 1.165101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472958 0.000000 4 C 2.875998 2.526578 1.487022 0.000000 5 C 2.439124 2.832368 2.525489 1.473286 0.000000 6 C 1.458016 2.436815 2.872992 2.468738 1.346953 7 H 1.088479 2.134030 3.470273 3.962948 3.394196 8 H 2.130385 1.090543 2.187037 3.498440 3.922815 9 H 3.442338 3.922203 3.497568 2.187478 1.089909 10 H 2.183480 3.392434 3.960650 3.470285 2.133866 11 C 4.219144 3.780295 2.486139 1.343987 2.442258 12 C 3.673912 2.440663 1.343610 2.485539 3.778862 13 H 4.601271 3.452638 2.143093 2.773257 4.220740 14 H 4.881489 4.665423 3.487722 2.139417 2.706070 15 S 5.403592 4.903327 3.895415 3.493404 4.242573 16 O 5.183577 4.420337 3.504632 3.672174 4.631330 17 O 6.458134 6.000593 4.832796 4.138323 4.875199 18 H 4.921101 4.221710 2.774353 2.143169 3.453459 19 H 4.042822 2.701187 2.137736 3.486550 4.662318 6 7 8 9 10 6 C 0.000000 7 H 2.184045 0.000000 8 H 3.441271 2.494257 0.000000 9 H 2.129962 4.305700 5.012586 0.000000 10 H 1.089140 2.457678 4.305290 2.493040 0.000000 11 C 3.674970 5.305220 4.657394 2.638714 4.573332 12 C 4.215525 4.571963 2.636020 4.656631 5.302287 13 H 4.918528 5.560904 3.716769 4.924927 6.002144 14 H 4.047768 5.939764 5.614384 2.442696 4.769040 15 S 5.102958 6.331095 5.528395 4.457168 5.892233 16 O 5.273027 6.046171 4.795253 5.135466 6.171978 17 O 5.946297 7.442468 6.699479 4.819116 6.682241 18 H 4.601149 6.003943 4.924902 3.718842 5.561158 19 H 4.875062 4.763556 2.435719 5.612067 5.933793 11 12 13 14 15 11 C 0.000000 12 C 2.941866 0.000000 13 H 2.702975 1.080754 0.000000 14 H 1.080280 4.021904 3.724661 0.000000 15 S 3.195699 3.961487 3.687100 3.519943 0.000000 16 O 3.645417 3.243965 3.068914 4.300535 1.408174 17 O 3.397439 4.845653 4.324159 3.365538 1.408705 18 H 1.080285 2.704776 2.091295 1.796861 3.226364 19 H 4.022423 1.080642 1.799627 5.102452 4.702325 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 3.473942 3.304640 0.000000 19 H 3.729420 5.678850 3.727844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191959 0.5740323 0.5219945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484899969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128310910678E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000039146 -0.000049743 -0.000013002 2 6 -0.000128226 -0.000040700 0.000040635 3 6 -0.000143387 0.000009819 0.000091100 4 6 -0.000101551 0.000013685 0.000122770 5 6 -0.000004152 0.000007616 0.000030226 6 6 0.000026502 -0.000034199 -0.000035514 7 1 -0.000000684 -0.000006992 -0.000003252 8 1 -0.000014787 -0.000006745 0.000004866 9 1 0.000003980 0.000004115 0.000001898 10 1 0.000012273 0.000000263 -0.000005637 11 6 -0.000180722 0.000057828 0.000220555 12 6 -0.000190386 0.000033542 0.000108891 13 1 -0.000018587 0.000005425 0.000011306 14 1 -0.000013183 0.000006022 0.000021576 15 16 0.000553990 0.000084403 -0.000407716 16 8 0.000477199 0.000083519 -0.000080452 17 8 -0.000196210 -0.000173235 -0.000139694 18 1 -0.000024519 0.000003977 0.000023170 19 1 -0.000018406 0.000001401 0.000008274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553990 RMS 0.000134374 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023674814 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69419 # 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 -3.139810 0.205248 -0.618768 2 6 0 -2.412643 1.170140 -0.023705 3 6 0 -1.179473 0.873554 0.725312 4 6 0 -0.782724 -0.554714 0.843291 5 6 0 -1.621141 -1.544192 0.144288 6 6 0 -2.727958 -1.191032 -0.537244 7 1 0 -4.049180 0.427176 -1.174277 8 1 0 -2.705622 2.219238 -0.076697 9 1 0 -1.304893 -2.584651 0.217405 10 1 0 -3.350926 -1.925698 -1.045539 11 6 0 0.288355 -0.956204 1.548792 12 6 0 -0.459136 1.874356 1.258910 13 1 0 0.461407 1.729001 1.806163 14 1 0 0.587651 -1.989921 1.642819 15 16 0 2.260244 -0.118930 -0.857897 16 8 0 1.952106 1.254942 -0.859197 17 8 0 3.199280 -0.956785 -0.225239 18 1 0 0.926845 -0.287630 2.107675 19 1 0 -0.732049 2.916134 1.169764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875937 2.526546 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436858 2.873042 2.468748 1.346941 7 H 1.088483 2.134025 3.470289 3.962881 3.394154 8 H 2.130379 1.090529 2.187056 3.498389 3.922797 9 H 3.442332 3.922206 3.497553 2.187474 1.089915 10 H 2.183492 3.392452 3.960673 3.470294 2.133868 11 C 4.218958 3.780142 2.486092 1.343926 2.442240 12 C 3.673909 2.440739 1.343583 2.485523 3.778770 13 H 4.601182 3.452666 2.143016 2.773145 4.220501 14 H 4.881343 4.665303 3.487698 2.139391 2.706110 15 S 5.415059 4.918683 3.914490 3.513346 4.254515 16 O 5.204544 4.444803 3.530286 3.694944 4.648681 17 O 6.456722 6.004840 4.840162 4.142436 4.870119 18 H 4.920783 4.221381 2.774140 2.143042 3.453415 19 H 4.042902 2.701344 2.137723 3.486536 4.662252 6 7 8 9 10 6 C 0.000000 7 H 2.184042 0.000000 8 H 3.441300 2.494256 0.000000 9 H 2.129972 4.305693 5.012573 0.000000 10 H 1.089122 2.457672 4.305295 2.493090 0.000000 11 C 3.674893 5.305003 4.657204 2.638725 4.573274 12 C 4.215486 4.571995 2.636188 4.656477 5.302201 13 H 4.918353 5.560860 3.716929 4.924588 6.001909 14 H 4.047735 5.939578 5.614214 2.442792 4.769044 15 S 5.112180 6.340912 5.544107 4.466123 5.897869 16 O 5.290505 6.066293 4.820436 5.148747 6.186546 17 O 5.940065 7.440175 6.706494 4.809725 6.672098 18 H 4.601013 6.003581 4.924499 3.718882 5.561057 19 H 4.875073 4.763695 2.436045 5.611931 5.933752 11 12 13 14 15 11 C 0.000000 12 C 2.941912 0.000000 13 H 2.703057 1.080747 0.000000 14 H 1.080273 4.021913 3.724648 0.000000 15 S 3.222038 3.981091 3.707814 3.542846 0.000000 16 O 3.668194 3.268660 3.090479 4.318676 1.408004 17 O 3.408911 4.858196 4.340046 3.373073 1.408561 18 H 1.080283 2.704724 2.091494 1.796925 3.255923 19 H 4.022424 1.080616 1.799618 5.102428 4.719835 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 3.497573 3.324789 0.000000 19 H 3.752456 5.692178 3.727695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107826 0.5712455 0.5200635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554345996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128929684157E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035580 -0.000047562 -0.000012509 2 6 -0.000118348 -0.000039712 0.000036337 3 6 -0.000132697 0.000006633 0.000083162 4 6 -0.000095949 0.000008966 0.000120178 5 6 -0.000005613 0.000005642 0.000031476 6 6 0.000025096 -0.000033363 -0.000031796 7 1 -0.000000479 -0.000006599 -0.000003051 8 1 -0.000013599 -0.000006414 0.000004328 9 1 0.000003520 0.000003731 0.000002158 10 1 0.000011724 0.000000369 -0.000005016 11 6 -0.000179139 0.000051483 0.000214561 12 6 -0.000171516 0.000029987 0.000093249 13 1 -0.000016732 0.000004939 0.000009728 14 1 -0.000013453 0.000005351 0.000021254 15 16 0.000529291 0.000087354 -0.000384718 16 8 0.000455208 0.000079768 -0.000065395 17 8 -0.000201029 -0.000155018 -0.000142849 18 1 -0.000024335 0.000003136 0.000022300 19 1 -0.000016370 0.000001309 0.000006605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529291 RMS 0.000128003 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741190 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96347 # 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 -3.141976 0.202489 -0.619666 2 6 0 -2.418646 1.168426 -0.021640 3 6 0 -1.186324 0.873954 0.729658 4 6 0 -0.788186 -0.553786 0.849468 5 6 0 -1.621563 -1.544297 0.145885 6 6 0 -2.726837 -1.192889 -0.539028 7 1 0 -4.050625 0.422853 -1.176981 8 1 0 -2.714175 2.216833 -0.073863 9 1 0 -1.302911 -2.584061 0.218543 10 1 0 -3.346132 -1.928289 -1.050699 11 6 0 0.279305 -0.953933 1.561036 12 6 0 -0.467985 1.875967 1.263616 13 1 0 0.451891 1.732010 1.812341 14 1 0 0.579706 -1.987206 1.656342 15 16 0 2.269441 -0.116174 -0.866502 16 8 0 1.969799 1.259409 -0.861742 17 8 0 3.194194 -0.965940 -0.229012 18 1 0 0.914445 -0.284311 2.122474 19 1 0 -0.742110 2.917328 1.173625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875871 2.526508 1.487047 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873080 2.468753 1.346931 7 H 1.088486 2.134021 3.470300 3.962805 3.394112 8 H 2.130375 1.090514 2.187075 3.498328 3.922778 9 H 3.442327 3.922208 3.497528 2.187470 1.089921 10 H 2.183503 3.392468 3.960683 3.470300 2.133870 11 C 4.218760 3.779975 2.486047 1.343869 2.442229 12 C 3.673895 2.440815 1.343559 2.485507 3.778660 13 H 4.601085 3.452695 2.142945 2.773045 4.220246 14 H 4.881178 4.665164 3.487670 2.139362 2.706148 15 S 5.426409 4.933777 3.933242 3.533432 4.266658 16 O 5.225507 4.469061 3.555594 3.717849 4.666258 17 O 6.454835 6.008536 4.846979 4.146365 4.864829 18 H 4.920453 4.221039 2.773941 2.142922 3.453376 19 H 4.042969 2.701498 2.137711 3.486521 4.662165 6 7 8 9 10 6 C 0.000000 7 H 2.184038 0.000000 8 H 3.441329 2.494260 0.000000 9 H 2.129985 4.305688 5.012559 0.000000 10 H 1.089103 2.457667 4.305301 2.493143 0.000000 11 C 3.674814 5.304768 4.656992 2.638752 4.573218 12 C 4.215426 4.572019 2.636363 4.656300 5.302089 13 H 4.918159 5.560809 3.717095 4.924225 6.001647 14 H 4.047693 5.939366 5.614019 2.442898 4.769041 15 S 5.121460 6.350604 5.559462 4.475432 5.903588 16 O 5.308136 6.086436 4.845310 5.162356 6.201311 17 O 5.933483 7.437392 6.712893 4.800269 6.661618 18 H 4.600874 6.003200 4.924074 3.718934 5.560954 19 H 4.875060 4.763824 2.436382 5.611770 5.933680 11 12 13 14 15 11 C 0.000000 12 C 2.941978 0.000000 13 H 2.703188 1.080739 0.000000 14 H 1.080267 4.021939 3.724679 0.000000 15 S 3.248911 3.999941 3.727662 3.566609 0.000000 16 O 3.691410 3.292429 3.110968 4.337466 1.407848 17 O 3.420672 4.869900 4.355029 3.381285 1.408426 18 H 1.080282 2.704728 2.091815 1.796991 3.286071 19 H 4.022442 1.080591 1.799605 5.102418 4.736422 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 3.521704 3.345349 0.000000 19 H 3.774370 5.704529 3.727598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024592 0.5685140 0.5181597 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673616946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129517453522E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000032461 -0.000045666 -0.000011900 2 6 -0.000109329 -0.000038739 0.000032456 3 6 -0.000122694 0.000003900 0.000075798 4 6 -0.000090324 0.000004872 0.000117332 5 6 -0.000006781 0.000003847 0.000032442 6 6 0.000023765 -0.000032660 -0.000028254 7 1 -0.000000321 -0.000006255 -0.000002846 8 1 -0.000012519 -0.000006105 0.000003842 9 1 0.000003116 0.000003380 0.000002376 10 1 0.000011191 0.000000438 -0.000004427 11 6 -0.000176910 0.000046049 0.000207723 12 6 -0.000154362 0.000026789 0.000078985 13 1 -0.000015039 0.000004504 0.000008292 14 1 -0.000013634 0.000004800 0.000020820 15 16 0.000504571 0.000089708 -0.000360900 16 8 0.000435396 0.000075634 -0.000052074 17 8 -0.000205065 -0.000138078 -0.000146107 18 1 -0.000024071 0.000002405 0.000021326 19 1 -0.000014530 0.000001177 0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504571 RMS 0.000121934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027901764 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.23275 # 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 -3.144068 0.199698 -0.620559 2 6 0 -2.424480 1.166659 -0.019687 3 6 0 -1.192986 0.874253 0.733826 4 6 0 -0.793700 -0.552998 0.855731 5 6 0 -1.622062 -1.544503 0.147613 6 6 0 -2.725743 -1.194794 -0.540712 7 1 0 -4.051999 0.418529 -1.179651 8 1 0 -2.722477 2.214386 -0.071211 9 1 0 -1.301083 -2.583584 0.219886 10 1 0 -3.341399 -1.930897 -1.055712 11 6 0 0.270014 -0.951865 1.573548 12 6 0 -0.476376 1.877473 1.267782 13 1 0 0.442893 1.734886 1.817867 14 1 0 0.571362 -1.984725 1.670284 15 16 0 2.278572 -0.113216 -0.875076 16 8 0 1.987591 1.264041 -0.863884 17 8 0 3.188732 -0.975017 -0.233039 18 1 0 0.901747 -0.281237 2.137621 19 1 0 -0.751521 2.918446 1.176709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473044 0.000000 4 C 2.875798 2.526464 1.487056 0.000000 5 C 2.439022 2.832359 2.525496 1.473329 0.000000 6 C 1.458074 2.436941 2.873107 2.468754 1.346922 7 H 1.088489 2.134017 3.470307 3.962721 3.394070 8 H 2.130373 1.090499 2.187094 3.498258 3.922759 9 H 3.442325 3.922210 3.497492 2.187468 1.089927 10 H 2.183514 3.392483 3.960681 3.470302 2.133873 11 C 4.218549 3.779793 2.486003 1.343816 2.442225 12 C 3.673872 2.440890 1.343536 2.485491 3.778530 13 H 4.600979 3.452726 2.142880 2.772955 4.219973 14 H 4.880992 4.665007 3.487640 2.139330 2.706184 15 S 5.437620 4.948582 3.951630 3.553583 4.278950 16 O 5.246518 4.493164 3.580598 3.740893 4.684083 17 O 6.452479 6.011692 4.853255 4.150094 4.859316 18 H 4.920109 4.220683 2.773753 2.142810 3.453344 19 H 4.043024 2.701650 2.137700 3.486506 4.662058 6 7 8 9 10 6 C 0.000000 7 H 2.184035 0.000000 8 H 3.441358 2.494268 0.000000 9 H 2.130000 4.305685 5.012545 0.000000 10 H 1.089085 2.457664 4.305308 2.493199 0.000000 11 C 3.674734 5.304515 4.656756 2.638797 4.573163 12 C 4.215343 4.572037 2.636547 4.656098 5.301949 13 H 4.917943 5.560752 3.717270 4.923837 6.001357 14 H 4.047641 5.939126 5.613796 2.443018 4.769031 15 S 5.130767 6.360160 5.574443 4.485040 5.909371 16 O 5.325957 6.106656 4.869931 5.176306 6.216314 17 O 5.926548 7.434126 6.718695 4.790727 6.650798 18 H 4.600732 6.002796 4.923623 3.719000 5.560849 19 H 4.875021 4.763945 2.436733 5.611582 5.933574 11 12 13 14 15 11 C 0.000000 12 C 2.942064 0.000000 13 H 2.703370 1.080731 0.000000 14 H 1.080263 4.021981 3.724753 0.000000 15 S 3.276186 4.018011 3.746617 3.591096 0.000000 16 O 3.715021 3.315332 3.130427 4.356855 1.407704 17 O 3.432668 4.880797 4.369145 3.390099 1.408299 18 H 1.080281 2.704787 2.092258 1.797061 3.316658 19 H 4.022477 1.080567 1.799589 5.102422 4.752079 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 3.546262 3.366253 0.000000 19 H 3.795235 5.715946 3.727549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942469 0.5658405 0.5162833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844870956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130075924681E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029750 -0.000044022 -0.000011165 2 6 -0.000101079 -0.000037773 0.000028918 3 6 -0.000113295 0.000001629 0.000068923 4 6 -0.000084634 0.000001438 0.000114077 5 6 -0.000007647 0.000002238 0.000033116 6 6 0.000022481 -0.000032067 -0.000024828 7 1 -0.000000205 -0.000005958 -0.000002630 8 1 -0.000011537 -0.000005819 0.000003401 9 1 0.000002764 0.000003063 0.000002557 10 1 0.000010664 0.000000470 -0.000003859 11 6 -0.000173741 0.000041492 0.000199844 12 6 -0.000138854 0.000023925 0.000066039 13 1 -0.000013508 0.000004117 0.000006991 14 1 -0.000013697 0.000004367 0.000020252 15 16 0.000479408 0.000091405 -0.000336049 16 8 0.000417509 0.000070970 -0.000040236 17 8 -0.000208303 -0.000122268 -0.000149384 18 1 -0.000023696 0.000001785 0.000020241 19 1 -0.000012881 0.000001008 0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479408 RMS 0.000116053 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174277 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.50203 # 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 -3.146097 0.196865 -0.621437 2 6 0 -2.430157 1.164834 -0.017846 3 6 0 -1.199465 0.874459 0.737809 4 6 0 -0.799245 -0.552336 0.862053 5 6 0 -1.622626 -1.544806 0.149467 6 6 0 -2.724676 -1.196754 -0.542286 7 1 0 -4.053321 0.414184 -1.182268 8 1 0 -2.730549 2.211892 -0.068736 9 1 0 -1.299387 -2.583214 0.221429 10 1 0 -3.336732 -1.933538 -1.060556 11 6 0 0.260531 -0.949970 1.586257 12 6 0 -0.484331 1.878885 1.271420 13 1 0 0.434388 1.737648 1.822755 14 1 0 0.562680 -1.982445 1.684568 15 16 0 2.287602 -0.110068 -0.883573 16 8 0 2.005533 1.268837 -0.865632 17 8 0 3.182890 -0.984036 -0.237345 18 1 0 0.888809 -0.278368 2.153021 19 1 0 -0.760324 2.919496 1.179051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473069 0.000000 4 C 2.875719 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458092 2.436981 2.873123 2.468750 1.346914 7 H 1.088492 2.134015 3.470309 3.962628 3.394030 8 H 2.130374 1.090484 2.187112 3.498179 3.922739 9 H 3.442324 3.922213 3.497447 2.187466 1.089933 10 H 2.183525 3.392496 3.960665 3.470300 2.133876 11 C 4.218324 3.779596 2.485960 1.343767 2.442228 12 C 3.673840 2.440966 1.343514 2.485475 3.778380 13 H 4.600865 3.452759 2.142821 2.772874 4.219681 14 H 4.880786 4.664831 3.487607 2.139295 2.706220 15 S 5.448671 4.963074 3.969611 3.573715 4.291332 16 O 5.267642 4.517179 3.605353 3.764086 4.702186 17 O 6.449661 6.014325 4.859008 4.153605 4.853563 18 H 4.919749 4.220311 2.773576 2.142705 3.453317 19 H 4.043067 2.701803 2.137689 3.486491 4.661931 6 7 8 9 10 6 C 0.000000 7 H 2.184032 0.000000 8 H 3.441388 2.494280 0.000000 9 H 2.130019 4.305684 5.012530 0.000000 10 H 1.089067 2.457663 4.305316 2.493259 0.000000 11 C 3.674651 5.304241 4.656494 2.638860 4.573109 12 C 4.215238 4.572048 2.636742 4.655870 5.301780 13 H 4.917705 5.560688 3.717455 4.923421 6.001036 14 H 4.047579 5.938859 5.613545 2.443152 4.769016 15 S 5.140068 6.369566 5.589034 4.494883 5.915193 16 O 5.344022 6.127023 4.894371 5.190616 6.231613 17 O 5.919254 7.430386 6.723923 4.781072 6.639631 18 H 4.600585 6.002369 4.923145 3.719081 5.560743 19 H 4.874956 4.764058 2.437102 5.611367 5.933435 11 12 13 14 15 11 C 0.000000 12 C 2.942170 0.000000 13 H 2.703600 1.080723 0.000000 14 H 1.080260 4.022038 3.724869 0.000000 15 S 3.303712 4.035287 3.764661 3.616144 0.000000 16 O 3.738970 3.337450 3.148922 4.376777 1.407573 17 O 3.444831 4.890930 4.382447 3.399422 1.408179 18 H 1.080280 2.704898 2.092821 1.797132 3.347514 19 H 4.022528 1.080544 1.799570 5.102441 4.766815 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 3.571160 3.387421 0.000000 19 H 3.815150 5.726489 3.727545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861686 0.5632275 0.5144336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070101069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130606238798E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027413 -0.000042605 -0.000010300 2 6 -0.000093510 -0.000036797 0.000025666 3 6 -0.000104441 -0.000000181 0.000062457 4 6 -0.000078867 -0.000001333 0.000110291 5 6 -0.000008203 0.000000814 0.000033494 6 6 0.000021212 -0.000031561 -0.000021475 7 1 -0.000000127 -0.000005703 -0.000002405 8 1 -0.000010640 -0.000005558 0.000002994 9 1 0.000002463 0.000002782 0.000002698 10 1 0.000010132 0.000000464 -0.000003305 11 6 -0.000169426 0.000037757 0.000190841 12 6 -0.000124901 0.000021382 0.000054336 13 1 -0.000012131 0.000003777 0.000005810 14 1 -0.000013621 0.000004043 0.000019539 15 16 0.000453526 0.000092438 -0.000310101 16 8 0.000401282 0.000065620 -0.000029624 17 8 -0.000210742 -0.000107427 -0.000152599 18 1 -0.000023180 0.000001278 0.000019046 19 1 -0.000011415 0.000000811 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453526 RMS 0.000110284 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588379 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.77131 # 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 -3.148078 0.193975 -0.622289 2 6 0 -2.435693 1.162949 -0.016114 3 6 0 -1.205768 0.874582 0.741601 4 6 0 -0.804801 -0.551783 0.868401 5 6 0 -1.623242 -1.545204 0.151441 6 6 0 -2.723639 -1.198781 -0.543737 7 1 0 -4.054613 0.409794 -1.184815 8 1 0 -2.738418 2.209346 -0.066441 9 1 0 -1.297799 -2.582946 0.223163 10 1 0 -3.332136 -1.936231 -1.065203 11 6 0 0.250913 -0.948214 1.599086 12 6 0 -0.491881 1.880219 1.274548 13 1 0 0.426347 1.740321 1.827026 14 1 0 0.553736 -1.980326 1.699103 15 16 0 2.296498 -0.106739 -0.891941 16 8 0 2.023686 1.273797 -0.866993 17 8 0 3.176660 -0.993017 -0.241956 18 1 0 0.875698 -0.275658 2.168571 19 1 0 -0.768572 2.920488 1.180691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469005 1.473093 0.000000 4 C 2.875632 2.526357 1.487067 0.000000 5 C 2.438960 2.832356 2.525457 1.473351 0.000000 6 C 1.458111 2.437020 2.873128 2.468741 1.346906 7 H 1.088494 2.134012 3.470306 3.962525 3.393989 8 H 2.130377 1.090468 2.187131 3.498090 3.922720 9 H 3.442327 3.922217 3.497391 2.187465 1.089939 10 H 2.183536 3.392509 3.960638 3.470295 2.133880 11 C 4.218085 3.779382 2.485917 1.343722 2.442238 12 C 3.673798 2.441043 1.343493 2.485459 3.778210 13 H 4.600743 3.452795 2.142767 2.772801 4.219369 14 H 4.880560 4.664636 3.487572 2.139257 2.706256 15 S 5.459537 4.977229 3.987144 3.593734 4.303741 16 O 5.288954 4.541183 3.629920 3.787436 4.720600 17 O 6.446387 6.016452 4.864256 4.156875 4.847549 18 H 4.919372 4.219922 2.773408 2.142606 3.453297 19 H 4.043100 2.701958 2.137679 3.486475 4.661783 6 7 8 9 10 6 C 0.000000 7 H 2.184030 0.000000 8 H 3.441418 2.494297 0.000000 9 H 2.130040 4.305685 5.012516 0.000000 10 H 1.089049 2.457665 4.305326 2.493322 0.000000 11 C 3.674566 5.303946 4.656207 2.638942 4.573057 12 C 4.215110 4.572054 2.636950 4.655615 5.301583 13 H 4.917444 5.560619 3.717652 4.922975 6.000685 14 H 4.047510 5.938563 5.613267 2.443303 4.768997 15 S 5.149328 6.378808 5.603221 4.504889 5.921029 16 O 5.362391 6.147620 4.918717 5.205302 6.247271 17 O 5.911594 7.426182 6.728602 4.771267 6.628108 18 H 4.600435 6.001917 4.922636 3.719177 5.560635 19 H 4.874866 4.764165 2.437489 5.611125 5.933264 11 12 13 14 15 11 C 0.000000 12 C 2.942295 0.000000 13 H 2.703878 1.080715 0.000000 14 H 1.080259 4.022110 3.725024 0.000000 15 S 3.331324 4.051757 3.781783 3.641573 0.000000 16 O 3.763191 3.358872 3.166524 4.397149 1.407455 17 O 3.457086 4.900353 4.395003 3.409138 1.408068 18 H 1.080278 2.705060 2.093499 1.797207 3.378453 19 H 4.022594 1.080522 1.799549 5.102473 4.780645 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 3.596295 3.408764 0.000000 19 H 3.834229 5.736228 3.727584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782486 0.5606776 0.5126097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351308508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131109117958E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 -0.000025417 -0.000041386 -0.000009307 2 6 -0.000086546 -0.000035805 0.000022652 3 6 -0.000096080 -0.000001553 0.000056325 4 6 -0.000073036 -0.000003446 0.000105909 5 6 -0.000008448 -0.000000427 0.000033579 6 6 0.000019934 -0.000031116 -0.000018175 7 1 -0.000000083 -0.000005486 -0.000002168 8 1 -0.000009818 -0.000005318 0.000002616 9 1 0.000002208 0.000002535 0.000002803 10 1 0.000009589 0.000000422 -0.000002765 11 6 -0.000163848 0.000034775 0.000180730 12 6 -0.000112395 0.000019153 0.000043796 13 1 -0.000010900 0.000003479 0.000004743 14 1 -0.000013395 0.000003819 0.000018686 15 16 0.000426820 0.000092868 -0.000283136 16 8 0.000386453 0.000059409 -0.000019982 17 8 -0.000212406 -0.000093398 -0.000155694 18 1 -0.000022509 0.000000879 0.000017753 19 1 -0.000010122 0.000000597 0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426820 RMS 0.000104585 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188240 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.04060 # 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 -3.150025 0.191015 -0.623104 2 6 0 -2.441106 1.160999 -0.014492 3 6 0 -1.211904 0.874634 0.745194 4 6 0 -0.810343 -0.551320 0.874743 5 6 0 -1.623894 -1.545692 0.153528 6 6 0 -2.722634 -1.200886 -0.545054 7 1 0 -4.055898 0.405333 -1.187273 8 1 0 -2.746112 2.206741 -0.064325 9 1 0 -1.296292 -2.582772 0.225084 10 1 0 -3.327618 -1.939000 -1.069621 11 6 0 0.241220 -0.946557 1.611954 12 6 0 -0.499061 1.881491 1.277184 13 1 0 0.418735 1.742930 1.830698 14 1 0 0.544612 -1.978324 1.713795 15 16 0 2.305220 -0.103243 -0.900135 16 8 0 2.042117 1.278917 -0.867963 17 8 0 3.170034 -1.001988 -0.246900 18 1 0 0.862486 -0.273055 2.184162 19 1 0 -0.776326 2.921435 1.181668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468985 1.473115 0.000000 4 C 2.875539 2.526295 1.487071 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873122 2.468728 1.346900 7 H 1.088497 2.134010 3.470299 3.962414 3.393949 8 H 2.130383 1.090453 2.187150 3.497992 3.922701 9 H 3.442332 3.922221 3.497326 2.187464 1.089945 10 H 2.183548 3.392521 3.960598 3.470286 2.133884 11 C 4.217830 3.779152 2.485875 1.343680 2.442256 12 C 3.673747 2.441122 1.343473 2.485443 3.778020 13 H 4.600612 3.452834 2.142718 2.772736 4.219036 14 H 4.880314 4.664422 3.487535 2.139217 2.706293 15 S 5.470195 4.991020 4.004187 3.613543 4.316109 16 O 5.310539 4.565260 3.654363 3.810947 4.739355 17 O 6.442665 6.018091 4.869019 4.159878 4.841250 18 H 4.918978 4.219515 2.773249 2.142514 3.453283 19 H 4.043123 2.702115 2.137670 3.486458 4.661616 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441449 2.494318 0.000000 9 H 2.130065 4.305689 5.012502 0.000000 10 H 1.089031 2.457668 4.305339 2.493389 0.000000 11 C 3.674479 5.303631 4.655893 2.639043 4.573006 12 C 4.214959 4.572055 2.637171 4.655334 5.301357 13 H 4.917159 5.560545 3.717861 4.922500 6.000302 14 H 4.047432 5.938241 5.612961 2.443469 4.768974 15 S 5.158510 6.387873 5.616988 4.514983 5.926853 16 O 5.381129 6.168541 4.943058 5.220380 6.263362 17 O 5.903558 7.421520 6.732760 4.761272 6.616218 18 H 4.600280 6.001440 4.922098 3.719287 5.560526 19 H 4.874753 4.764267 2.437897 5.610857 5.933062 11 12 13 14 15 11 C 0.000000 12 C 2.942438 0.000000 13 H 2.704200 1.080706 0.000000 14 H 1.080260 4.022195 3.725217 0.000000 15 S 3.358849 4.067416 3.797977 3.667191 0.000000 16 O 3.787605 3.379694 3.183308 4.417874 1.407347 17 O 3.469347 4.909128 4.406885 3.419122 1.407963 18 H 1.080277 2.705270 2.094289 1.797284 3.409282 19 H 4.022674 1.080501 1.799524 5.102516 4.793590 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 3.621548 3.430188 0.000000 19 H 3.852592 5.745243 3.727662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705126 0.5581938 0.5108106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7690775776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585033142E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000023729 -0.000040338 -0.000008202 2 6 -0.000080126 -0.000034791 0.000019844 3 6 -0.000088182 -0.000002510 0.000050492 4 6 -0.000067168 -0.000004928 0.000100916 5 6 -0.000008398 -0.000001493 0.000033374 6 6 0.000018634 -0.000030710 -0.000014928 7 1 -0.000000071 -0.000005305 -0.000001919 8 1 -0.000009064 -0.000005099 0.000002263 9 1 0.000001997 0.000002323 0.000002874 10 1 0.000009030 0.000000345 -0.000002237 11 6 -0.000156998 0.000032464 0.000169633 12 6 -0.000101216 0.000017233 0.000034325 13 1 -0.000009805 0.000003226 0.000003778 14 1 -0.000013016 0.000003675 0.000017701 15 16 0.000399352 0.000092839 -0.000255373 16 8 0.000372774 0.000052127 -0.000011081 17 8 -0.000213342 -0.000080020 -0.000158618 18 1 -0.000021680 0.000000585 0.000016384 19 1 -0.000008991 0.000000377 0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399352 RMS 0.000098952 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038036726 at pt 286 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.30988 # 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 -3.151957 0.187968 -0.623869 2 6 0 -2.446416 1.158981 -0.012981 3 6 0 -1.217882 0.874628 0.748581 4 6 0 -0.815844 -0.550926 0.881042 5 6 0 -1.624563 -1.546264 0.155720 6 6 0 -2.721663 -1.203082 -0.546219 7 1 0 -4.057202 0.400771 -1.189621 8 1 0 -2.753660 2.204070 -0.062392 9 1 0 -1.294836 -2.582684 0.227185 10 1 0 -3.323185 -1.941869 -1.073776 11 6 0 0.231520 -0.944956 1.624775 12 6 0 -0.505907 1.882721 1.279342 13 1 0 0.411517 1.745506 1.833791 14 1 0 0.535400 -1.976390 1.728544 15 16 0 2.313729 -0.099591 -0.908105 16 8 0 2.060890 1.284195 -0.868526 17 8 0 3.163002 -1.010974 -0.252207 18 1 0 0.849252 -0.270504 2.199681 19 1 0 -0.783649 2.922350 1.182020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875438 2.526227 1.487073 0.000000 5 C 2.438904 2.832358 2.525389 1.473369 0.000000 6 C 1.458149 2.437097 2.873106 2.468710 1.346894 7 H 1.088499 2.134009 3.470289 3.962294 3.393910 8 H 2.130391 1.090437 2.187169 3.497886 3.922683 9 H 3.442339 3.922228 3.497253 2.187465 1.089951 10 H 2.183561 3.392533 3.960547 3.470273 2.133888 11 C 4.217562 3.778906 2.485833 1.343640 2.442281 12 C 3.673687 2.441203 1.343453 2.485426 3.777811 13 H 4.600474 3.452876 2.142674 2.772678 4.218684 14 H 4.880050 4.664191 3.487496 2.139174 2.706330 15 S 5.480620 5.004421 4.020695 3.633040 4.328364 16 O 5.332480 4.589492 3.678740 3.834613 4.758481 17 O 6.438501 6.019260 4.873317 4.162585 4.834637 18 H 4.918567 4.219091 2.773097 2.142426 3.453274 19 H 4.043137 2.702275 2.137661 3.486441 4.661431 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 3.441482 2.494344 0.000000 9 H 2.130092 4.305695 5.012489 0.000000 10 H 1.089014 2.457674 4.305353 2.493460 0.000000 11 C 3.674389 5.303295 4.655555 2.639162 4.572957 12 C 4.214786 4.572051 2.637406 4.655028 5.301104 13 H 4.916852 5.560466 3.718082 4.921997 5.999889 14 H 4.047346 5.937893 5.612630 2.443652 4.768948 15 S 5.167575 6.396748 5.630321 4.525084 5.932641 16 O 5.400300 6.189878 4.967485 5.235861 6.279958 17 O 5.895136 7.416409 6.736425 4.751043 6.603950 18 H 4.600120 6.000939 4.921531 3.719413 5.560415 19 H 4.874617 4.764366 2.438325 5.610563 5.932830 11 12 13 14 15 11 C 0.000000 12 C 2.942597 0.000000 13 H 2.704564 1.080698 0.000000 14 H 1.080263 4.022293 3.725444 0.000000 15 S 3.386107 4.082258 3.813238 3.692797 0.000000 16 O 3.812120 3.400002 3.199337 4.438840 1.407252 17 O 3.481524 4.917317 4.418171 3.429241 1.407866 18 H 1.080275 2.705524 2.095181 1.797365 3.439803 19 H 4.022767 1.080482 1.799497 5.102571 4.805674 16 17 18 19 16 O 0.000000 17 O 2.619599 0.000000 18 H 3.646787 3.451592 0.000000 19 H 3.870361 5.753616 3.727777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629877 0.5557795 0.5090355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5091359905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132034370811E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000022316 -0.000039437 -0.000006997 2 6 -0.000074205 -0.000033751 0.000017225 3 6 -0.000080725 -0.000003084 0.000044911 4 6 -0.000061311 -0.000005815 0.000095359 5 6 -0.000008073 -0.000002393 0.000032894 6 6 0.000017309 -0.000030322 -0.000011756 7 1 -0.000000087 -0.000005154 -0.000001660 8 1 -0.000008368 -0.000004900 0.000001931 9 1 0.000001826 0.000002145 0.000002907 10 1 0.000008455 0.000000236 -0.000001725 11 6 -0.000148950 0.000030733 0.000157750 12 6 -0.000091252 0.000015617 0.000025837 13 1 -0.000008835 0.000003013 0.000002903 14 1 -0.000012495 0.000003600 0.000016611 15 16 0.000371353 0.000092524 -0.000227130 16 8 0.000359995 0.000043595 -0.000002722 17 8 -0.000213614 -0.000067158 -0.000161344 18 1 -0.000020698 0.000000388 0.000014961 19 1 -0.000008010 0.000000162 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371353 RMS 0.000093419 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205113 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.57917 # 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 -3.153888 0.184816 -0.624572 2 6 0 -2.451639 1.156889 -0.011583 3 6 0 -1.223710 0.874577 0.751749 4 6 0 -0.821276 -0.550580 0.887261 5 6 0 -1.625232 -1.546916 0.158010 6 6 0 -2.720729 -1.205380 -0.547218 7 1 0 -4.058552 0.396079 -1.191835 8 1 0 -2.761091 2.201326 -0.060649 9 1 0 -1.293401 -2.582673 0.229457 10 1 0 -3.318846 -1.944861 -1.077631 11 6 0 0.221884 -0.943368 1.637465 12 6 0 -0.512455 1.883928 1.281033 13 1 0 0.404660 1.748081 1.836314 14 1 0 0.526195 -1.974476 1.743250 15 16 0 2.321984 -0.095794 -0.915809 16 8 0 2.080069 1.289620 -0.868656 17 8 0 3.155551 -1.020004 -0.257907 18 1 0 0.836081 -0.267951 2.215015 19 1 0 -0.790606 2.923246 1.181782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473154 0.000000 4 C 2.875331 2.526154 1.487074 0.000000 5 C 2.438877 2.832362 2.525346 1.473377 0.000000 6 C 1.458169 2.437135 2.873082 2.468687 1.346888 7 H 1.088501 2.134009 3.470274 3.962166 3.393871 8 H 2.130402 1.090421 2.187189 3.497772 3.922666 9 H 3.442350 3.922236 3.497173 2.187467 1.089958 10 H 2.183574 3.392544 3.960486 3.470257 2.133893 11 C 4.217279 3.778645 2.485791 1.343603 2.442313 12 C 3.673619 2.441286 1.343434 2.485408 3.777584 13 H 4.600329 3.452923 2.142634 2.772627 4.218314 14 H 4.879768 4.663944 3.487455 2.139129 2.706368 15 S 5.490786 5.017401 4.036622 3.652119 4.340432 16 O 5.354855 4.613953 3.703097 3.858417 4.777995 17 O 6.433899 6.019976 4.877168 4.164963 4.827681 18 H 4.918141 4.218650 2.772951 2.142345 3.453271 19 H 4.043145 2.702438 2.137652 3.486424 4.661230 6 7 8 9 10 6 C 0.000000 7 H 2.184027 0.000000 8 H 3.441516 2.494375 0.000000 9 H 2.130123 4.305705 5.012477 0.000000 10 H 1.088997 2.457683 4.305370 2.493534 0.000000 11 C 3.674297 5.302941 4.655194 2.639298 4.572910 12 C 4.214594 4.572042 2.637653 4.654697 5.300825 13 H 4.916525 5.560383 3.718317 4.921466 5.999449 14 H 4.047254 5.937521 5.612274 2.443850 4.768919 15 S 5.176484 6.405417 5.643200 4.535109 5.938366 16 O 5.419963 6.211725 4.992085 5.251743 6.297128 17 O 5.886317 7.410856 6.739624 4.740531 6.591291 18 H 4.599957 6.000416 4.920937 3.719552 5.560303 19 H 4.874462 4.764463 2.438773 5.610247 5.932572 11 12 13 14 15 11 C 0.000000 12 C 2.942770 0.000000 13 H 2.704967 1.080690 0.000000 14 H 1.080268 4.022402 3.725702 0.000000 15 S 3.412918 4.096274 3.827556 3.718185 0.000000 16 O 3.836630 3.419875 3.214661 4.459921 1.407167 17 O 3.493524 4.924979 4.428934 3.439354 1.407776 18 H 1.080274 2.705819 2.096169 1.797447 3.469813 19 H 4.022871 1.080464 1.799468 5.102636 4.816919 16 17 18 19 16 O 0.000000 17 O 2.619931 0.000000 18 H 3.671861 3.472876 0.000000 19 H 3.887647 5.761430 3.727924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557026 0.5534388 0.5072841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2556759804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457577654E-01 A.U. after 14 cycles NFock= 13 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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-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 -0.000021156 -0.000038654 -0.000005710 2 6 -0.000068743 -0.000032681 0.000014790 3 6 -0.000073704 -0.000003313 0.000039581 4 6 -0.000055533 -0.000006160 0.000089297 5 6 -0.000007490 -0.000003133 0.000032158 6 6 0.000015975 -0.000029933 -0.000008685 7 1 -0.000000123 -0.000005031 -0.000001393 8 1 -0.000007728 -0.000004722 0.000001620 9 1 0.000001692 0.000001998 0.000002911 10 1 0.000007866 0.000000099 -0.000001239 11 6 -0.000139849 0.000029499 0.000145334 12 6 -0.000082391 0.000014290 0.000018239 13 1 -0.000007980 0.000002840 0.000002111 14 1 -0.000011847 0.000003577 0.000015442 15 16 0.000343136 0.000092190 -0.000198848 16 8 0.000347880 0.000033629 0.000005257 17 8 -0.000213261 -0.000054735 -0.000163811 18 1 -0.000019583 0.000000280 0.000013521 19 1 -0.000007162 -0.000000039 -0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347880 RMS 0.000088043 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764533 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84845 # 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 -3.155838 0.181544 -0.625198 2 6 0 -2.456794 1.154719 -0.010301 3 6 0 -1.229394 0.874495 0.754684 4 6 0 -0.826606 -0.550258 0.893362 5 6 0 -1.625878 -1.547641 0.160388 6 6 0 -2.719832 -1.207794 -0.548035 7 1 0 -4.059975 0.391225 -1.193890 8 1 0 -2.768434 2.198501 -0.059099 9 1 0 -1.291952 -2.582727 0.231892 10 1 0 -3.314611 -1.948001 -1.081149 11 6 0 0.212386 -0.941750 1.649937 12 6 0 -0.518738 1.885134 1.282265 13 1 0 0.398133 1.750691 1.838275 14 1 0 0.517097 -1.972530 1.757814 15 16 0 2.329944 -0.091864 -0.923205 16 8 0 2.099702 1.295177 -0.868310 17 8 0 3.147669 -1.029101 -0.264032 18 1 0 0.823060 -0.265339 2.230050 19 1 0 -0.797256 2.924141 1.180982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468661 1.346883 7 H 1.088504 2.134009 3.470256 3.962031 3.393833 8 H 2.130415 1.090405 2.187208 3.497650 3.922651 9 H 3.442363 3.922246 3.497086 2.187469 1.089965 10 H 2.183589 3.392556 3.960416 3.470237 2.133898 11 C 4.216984 3.778371 2.485750 1.343568 2.442350 12 C 3.673545 2.441371 1.343416 2.485390 3.777342 13 H 4.600177 3.452973 2.142599 2.772582 4.217928 14 H 4.879470 4.663683 3.487413 2.139082 2.706407 15 S 5.500669 5.029932 4.051918 3.670673 4.352239 16 O 5.377730 4.638703 3.727460 3.882319 4.797894 17 O 6.428864 6.020253 4.880587 4.166978 4.820349 18 H 4.917700 4.218196 2.772813 2.142268 3.453273 19 H 4.043146 2.702605 2.137643 3.486406 4.661014 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441551 2.494409 0.000000 9 H 2.130156 4.305717 5.012467 0.000000 10 H 1.088980 2.457694 4.305389 2.493612 0.000000 11 C 3.674202 5.302569 4.654811 2.639449 4.572863 12 C 4.214382 4.572031 2.637914 4.654345 5.300524 13 H 4.916179 5.560297 3.718563 4.920911 5.998985 14 H 4.047155 5.937127 5.611897 2.444062 4.768888 15 S 5.185198 6.413868 5.655609 4.544972 5.944004 16 O 5.440161 6.234160 5.016928 5.268008 6.314926 17 O 5.877087 7.404869 6.742380 4.729685 6.578230 18 H 4.599789 5.999873 4.920319 3.719705 5.560190 19 H 4.874288 4.764558 2.439241 5.609910 5.932291 11 12 13 14 15 11 C 0.000000 12 C 2.942957 0.000000 13 H 2.705404 1.080682 0.000000 14 H 1.080275 4.022521 3.725989 0.000000 15 S 3.439101 4.109453 3.840920 3.743150 0.000000 16 O 3.861007 3.439367 3.229308 4.480968 1.407092 17 O 3.505252 4.932174 4.439243 3.449322 1.407692 18 H 1.080271 2.706151 2.097242 1.797532 3.499115 19 H 4.022984 1.080446 1.799437 5.102709 4.827345 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.696602 3.493936 0.000000 19 H 3.904547 5.768762 3.728102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486880 0.5511766 0.5055568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0091795460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\computaional year 3\exercise 3\DA reaction exo\exo IRC.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132855266850E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-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 -0.000020206 -0.000037973 -0.000004375 2 6 -0.000063718 -0.000031589 0.000012545 3 6 -0.000067110 -0.000003242 0.000034497 4 6 -0.000049896 -0.000006034 0.000082866 5 6 -0.000006675 -0.000003718 0.000031195 6 6 0.000014647 -0.000029522 -0.000005761 7 1 -0.000000180 -0.000004933 -0.000001119 8 1 -0.000007143 -0.000004561 0.000001337 9 1 0.000001590 0.000001887 0.000002883 10 1 0.000007267 -0.000000060 -0.000000784 11 6 -0.000129925 0.000028684 0.000132675 12 6 -0.000074524 0.000013243 0.000011435 13 1 -0.000007228 0.000002703 0.000001395 14 1 -0.000011087 0.000003599 0.000014221 15 16 0.000315173 0.000092013 -0.000170934 16 8 0.000336210 0.000022090 0.000012978 17 8 -0.000212403 -0.000042614 -0.000166041 18 1 -0.000018354 0.000000245 0.000012084 19 1 -0.000006437 -0.000000217 -0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336210 RMS 0.000082908 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835323 at pt 381 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 12.11772 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11772 2 -0.00952 -11.84845 3 -0.00948 -11.57917 4 -0.00943 -11.30988 5 -0.00938 -11.04060 6 -0.00933 -10.77131 7 -0.00928 -10.50203 8 -0.00922 -10.23275 9 -0.00917 -9.96347 10 -0.00910 -9.69419 11 -0.00904 -9.42491 12 -0.00897 -9.15563 13 -0.00890 -8.88635 14 -0.00882 -8.61706 15 -0.00874 -8.34777 16 -0.00865 -8.07848 17 -0.00856 -7.80919 18 -0.00846 -7.53989 19 -0.00835 -7.27059 20 -0.00823 -7.00129 21 -0.00811 -6.73198 22 -0.00798 -6.46268 23 -0.00784 -6.19338 24 -0.00768 -5.92407 25 -0.00752 -5.65477 26 -0.00734 -5.38547 27 -0.00715 -5.11617 28 -0.00695 -4.84687 29 -0.00673 -4.57757 30 -0.00649 -4.30828 31 -0.00623 -4.03898 32 -0.00595 -3.76969 33 -0.00564 -3.50040 34 -0.00531 -3.23111 35 -0.00494 -2.96183 36 -0.00454 -2.69255 37 -0.00411 -2.42327 38 -0.00365 -2.15400 39 -0.00315 -1.88472 40 -0.00262 -1.61546 41 -0.00207 -1.34619 42 -0.00151 -1.07693 43 -0.00098 -0.80767 44 -0.00050 -0.53843 45 -0.00014 -0.26922 46 0.00000 0.00000 47 -0.00020 0.26922 48 -0.00092 0.53839 49 -0.00239 0.80761 50 -0.00481 1.07686 51 -0.00831 1.34612 52 -0.01289 1.61540 53 -0.01838 1.88468 54 -0.02450 2.15397 55 -0.03094 2.42324 56 -0.03738 2.69251 57 -0.04350 2.96175 58 -0.04902 3.23091 59 -0.05370 3.49986 60 -0.05744 3.76836 61 -0.06032 4.03645 62 -0.06255 4.30465 63 -0.06428 4.57291 64 -0.06564 4.84119 65 -0.06675 5.10978 66 -0.06768 5.37863 67 -0.06846 5.64757 68 -0.06912 5.91651 69 -0.06967 6.18540 70 -0.07015 6.45425 71 -0.07056 6.72311 72 -0.07093 6.99206 73 -0.07126 7.26110 74 -0.07156 7.53022 75 -0.07184 7.79939 76 -0.07210 8.06859 77 -0.07234 8.33781 78 -0.07257 8.60704 79 -0.07278 8.87628 80 -0.07299 9.14553 81 -0.07318 9.41479 82 -0.07336 9.68405 83 -0.07353 9.95333 84 -0.07370 10.22261 85 -0.07385 10.49190 86 -0.07400 10.76120 87 -0.07414 11.03050 88 -0.07427 11.29980 89 -0.07439 11.56910 90 -0.07450 11.83840 91 -0.07460 12.10770 92 -0.07470 12.37700 93 -0.07479 12.64631 94 -0.07487 12.91561 95 -0.07494 13.18491 96 -0.07500 13.45422 97 -0.07506 13.72352 98 -0.07510 13.99282 99 -0.07514 14.26213 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155838 0.181544 -0.625198 2 6 0 -2.456794 1.154719 -0.010301 3 6 0 -1.229394 0.874495 0.754684 4 6 0 -0.826606 -0.550258 0.893362 5 6 0 -1.625878 -1.547641 0.160388 6 6 0 -2.719832 -1.207794 -0.548035 7 1 0 -4.059975 0.391225 -1.193890 8 1 0 -2.768434 2.198501 -0.059099 9 1 0 -1.291952 -2.582727 0.231892 10 1 0 -3.314611 -1.948001 -1.081149 11 6 0 0.212386 -0.941750 1.649937 12 6 0 -0.518738 1.885134 1.282265 13 1 0 0.398133 1.750691 1.838275 14 1 0 0.517097 -1.972530 1.757814 15 16 0 2.329944 -0.091864 -0.923205 16 8 0 2.099702 1.295177 -0.868310 17 8 0 3.147669 -1.029101 -0.264032 18 1 0 0.823060 -0.265339 2.230050 19 1 0 -0.797256 2.924141 1.180982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473173 0.000000 4 C 2.875218 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873049 2.468661 1.346883 7 H 1.088504 2.134009 3.470256 3.962031 3.393833 8 H 2.130415 1.090405 2.187208 3.497650 3.922651 9 H 3.442363 3.922246 3.497086 2.187469 1.089965 10 H 2.183589 3.392556 3.960416 3.470237 2.133898 11 C 4.216984 3.778371 2.485750 1.343568 2.442350 12 C 3.673545 2.441371 1.343416 2.485390 3.777342 13 H 4.600177 3.452973 2.142599 2.772582 4.217928 14 H 4.879470 4.663683 3.487413 2.139082 2.706407 15 S 5.500669 5.029932 4.051918 3.670673 4.352239 16 O 5.377730 4.638703 3.727460 3.882319 4.797894 17 O 6.428864 6.020253 4.880587 4.166978 4.820349 18 H 4.917700 4.218196 2.772813 2.142268 3.453273 19 H 4.043146 2.702605 2.137643 3.486406 4.661014 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.441551 2.494409 0.000000 9 H 2.130156 4.305717 5.012467 0.000000 10 H 1.088980 2.457694 4.305389 2.493612 0.000000 11 C 3.674202 5.302569 4.654811 2.639449 4.572863 12 C 4.214382 4.572031 2.637914 4.654345 5.300524 13 H 4.916179 5.560297 3.718563 4.920911 5.998985 14 H 4.047155 5.937127 5.611897 2.444062 4.768888 15 S 5.185198 6.413868 5.655609 4.544972 5.944004 16 O 5.440161 6.234160 5.016928 5.268008 6.314926 17 O 5.877087 7.404869 6.742380 4.729685 6.578230 18 H 4.599789 5.999873 4.920319 3.719705 5.560190 19 H 4.874288 4.764558 2.439241 5.609910 5.932291 11 12 13 14 15 11 C 0.000000 12 C 2.942957 0.000000 13 H 2.705404 1.080682 0.000000 14 H 1.080275 4.022521 3.725989 0.000000 15 S 3.439101 4.109453 3.840920 3.743150 0.000000 16 O 3.861007 3.439367 3.229308 4.480968 1.407092 17 O 3.505252 4.932174 4.439243 3.449322 1.407692 18 H 1.080271 2.706151 2.097242 1.797532 3.499115 19 H 4.022984 1.080446 1.799437 5.102709 4.827345 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 3.696602 3.493936 0.000000 19 H 3.904547 5.768762 3.728102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486880 0.5511766 0.5055568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930889 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123515 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849362 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854834 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389936 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.330070 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840998 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837127 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854293 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570556 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576602 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838013 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.842796 Mulliken charges: 1 1 C -0.155891 2 C -0.149573 3 C 0.031966 4 C 0.069111 5 C -0.188133 6 C -0.123515 7 H 0.148142 8 H 0.150638 9 H 0.152480 10 H 0.145166 11 C -0.389936 12 C -0.330070 13 H 0.159002 14 H 0.162873 15 S 1.145707 16 O -0.570556 17 O -0.576602 18 H 0.161987 19 H 0.157204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001065 3 C 0.031966 4 C 0.069111 5 C -0.035653 6 C 0.021650 11 C -0.065075 12 C -0.013864 15 S 1.145707 16 O -0.570556 17 O -0.576602 APT charges: 1 1 C -0.155891 2 C -0.149573 3 C 0.031966 4 C 0.069111 5 C -0.188133 6 C -0.123515 7 H 0.148142 8 H 0.150638 9 H 0.152480 10 H 0.145166 11 C -0.389936 12 C -0.330070 13 H 0.159002 14 H 0.162873 15 S 1.145707 16 O -0.570556 17 O -0.576602 18 H 0.161987 19 H 0.157204 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001065 3 C 0.031966 4 C 0.069111 5 C -0.035653 6 C 0.021650 11 C -0.065075 12 C -0.013864 15 S 1.145707 16 O -0.570556 17 O -0.576602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1787 Y= 0.1585 Z= -1.4935 Tot= 1.9092 N-N= 3.220091795460D+02 E-N=-5.727543518319D+02 KE=-3.406294822759D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 -13.843 114.517 39.664 -1.435 43.584 This type of calculation cannot be archived. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 8 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:30:09 2018.