Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6392. 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-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3 \endo_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51557 -1.17101 -0.23116 C -1.42781 -1.40193 0.54138 C -0.48965 -0.33514 0.88071 C -0.76275 0.99859 0.35234 C -1.93588 1.17362 -0.4984 C -2.7786 0.14897 -0.7669 H 0.90998 -1.62696 1.87124 H -3.21958 -1.96631 -0.47655 H -1.21483 -2.39384 0.93888 C 0.67835 -0.62048 1.54627 C 0.12923 2.02196 0.52464 H -2.10999 2.17177 -0.90123 H -3.66164 0.27908 -1.38873 H 0.88659 2.04207 1.30067 O 1.76731 1.13225 -0.44911 S 2.0655 -0.2796 -0.28938 O 1.81703 -1.38212 -1.15875 H 0.05785 2.94966 -0.03012 H 1.24502 0.12961 2.08545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515568 -1.171012 -0.231161 2 6 0 -1.427809 -1.401934 0.541384 3 6 0 -0.489648 -0.335143 0.880710 4 6 0 -0.762750 0.998593 0.352338 5 6 0 -1.935880 1.173615 -0.498396 6 6 0 -2.778600 0.148973 -0.766903 7 1 0 0.909978 -1.626958 1.871237 8 1 0 -3.219578 -1.966312 -0.476548 9 1 0 -1.214829 -2.393836 0.938876 10 6 0 0.678351 -0.620480 1.546274 11 6 0 0.129229 2.021957 0.524639 12 1 0 -2.109992 2.171772 -0.901233 13 1 0 -3.661639 0.279081 -1.388725 14 1 0 0.886593 2.042073 1.300666 15 8 0 1.767306 1.132253 -0.449109 16 16 0 2.065499 -0.279596 -0.289379 17 8 0 1.817027 -1.382124 -1.158746 18 1 0 0.057847 2.949660 -0.030119 19 1 0 1.245021 0.129608 2.085451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354020 0.000000 3 C 2.457496 1.460593 0.000000 4 C 2.849566 2.498114 1.460347 0.000000 5 C 2.429965 2.823603 2.503971 1.459663 0.000000 6 C 1.448643 2.437532 2.861520 2.457276 1.353575 7 H 4.045038 2.698961 2.146831 3.463898 4.642982 8 H 1.090113 2.136620 3.457655 3.938746 3.392271 9 H 2.134527 1.089601 2.183458 3.472316 3.913103 10 C 3.696414 2.460972 1.374269 2.474602 3.772752 11 C 4.214408 3.761340 2.462867 1.368425 2.455801 12 H 3.433321 3.913808 3.476415 2.182396 1.090372 13 H 2.180872 3.397224 3.948308 3.457247 2.138018 14 H 4.923932 4.218311 2.778769 2.169910 3.457918 15 O 4.867807 4.196658 3.002584 2.657323 3.703745 16 S 4.667353 3.762049 2.810866 3.169315 4.262223 17 O 4.435805 3.663304 3.252122 3.821837 4.588265 18 H 4.862388 4.633590 3.452433 2.150887 2.710824 19 H 4.604382 3.445836 2.162515 2.791050 4.228989 6 7 8 9 10 6 C 0.000000 7 H 4.870249 0.000000 8 H 2.180183 4.762404 0.000000 9 H 3.438159 2.443809 2.491028 0.000000 10 C 4.230054 1.082705 4.593139 2.664180 0.000000 11 C 3.692102 3.967049 5.303129 4.634362 2.885783 12 H 2.134666 5.589021 4.305262 5.003208 4.643471 13 H 1.087818 5.929588 2.463590 4.306866 5.315914 14 H 4.614359 3.713204 6.007186 4.921804 2.681954 15 O 4.661877 3.705707 5.871190 4.822130 2.870444 16 S 4.886409 2.796225 5.550863 4.091353 2.325941 17 O 4.859793 3.172299 5.116059 3.823052 3.032131 18 H 4.053656 5.028590 5.925166 5.577778 3.951701 19 H 4.932122 1.801018 5.557820 3.705842 1.083724 11 12 13 14 15 11 C 0.000000 12 H 2.658884 0.000000 13 H 4.590126 2.495503 0.000000 14 H 1.084538 3.720847 5.570223 0.000000 15 O 2.103106 4.039611 5.575323 2.159894 0.000000 16 S 3.115913 4.880399 5.858395 3.050936 1.451809 17 O 4.155745 5.302638 5.729596 4.317353 2.613073 18 H 1.083275 2.462412 4.776231 1.811497 2.529974 19 H 2.694830 4.934250 6.013947 2.098066 2.775261 16 17 18 19 16 S 0.000000 17 O 1.425870 0.000000 18 H 3.811296 4.809664 0.000000 19 H 2.545673 3.624547 3.719908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574896 0.8107597 0.6888750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0620728570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825142207E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058309 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079302 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209037 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.826408 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529593 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101571 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848858 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645443 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808473 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621893 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852579 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826673 Mulliken charges: 1 1 C -0.058309 2 C -0.243005 3 C 0.191537 4 C -0.141848 5 C -0.079302 6 C -0.209037 7 H 0.173592 8 H 0.142549 9 H 0.161784 10 C -0.529593 11 C -0.101571 12 H 0.143521 13 H 0.153602 14 H 0.151142 15 O -0.645443 16 S 1.191527 17 O -0.621893 18 H 0.147421 19 H 0.173327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084240 2 C -0.081222 3 C 0.191537 4 C -0.141848 5 C 0.064219 6 C -0.055435 10 C -0.182675 11 C 0.196993 15 O -0.645443 16 S 1.191527 17 O -0.621893 APT charges: 1 1 C -0.058309 2 C -0.243005 3 C 0.191537 4 C -0.141848 5 C -0.079302 6 C -0.209037 7 H 0.173592 8 H 0.142549 9 H 0.161784 10 C -0.529593 11 C -0.101571 12 H 0.143521 13 H 0.153602 14 H 0.151142 15 O -0.645443 16 S 1.191527 17 O -0.621893 18 H 0.147421 19 H 0.173327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084240 2 C -0.081222 3 C 0.191537 4 C -0.141848 5 C 0.064219 6 C -0.055435 10 C -0.182675 11 C 0.196993 15 O -0.645443 16 S 1.191527 17 O -0.621893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4337 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410620728570D+02 E-N=-6.107043011024D+02 KE=-3.438852621740D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.467 5.279 124.268 19.031 1.582 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000536 0.000000291 -0.000001204 2 6 0.000001139 0.000000014 0.000000012 3 6 -0.000004676 -0.000000584 -0.000003327 4 6 -0.000004971 -0.000005790 0.000003003 5 6 0.000001563 0.000000772 0.000000911 6 6 -0.000000762 -0.000001551 0.000000013 7 1 -0.000000080 -0.000000267 -0.000000906 8 1 0.000000015 0.000000295 0.000000188 9 1 -0.000000366 0.000000197 0.000000929 10 6 -0.000001271 0.000002090 0.000005777 11 6 0.000001618 0.000005866 0.000004025 12 1 -0.000000029 0.000000239 0.000000025 13 1 0.000000279 -0.000000169 -0.000000122 14 1 0.000000695 -0.000000977 -0.000000546 15 8 0.000004401 0.000001579 -0.000002166 16 16 0.000003231 -0.000002769 -0.000003370 17 8 0.000001099 -0.000000531 -0.000001330 18 1 -0.000001041 0.000001005 -0.000001744 19 1 -0.000000308 0.000000289 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005866 RMS 0.000002183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2658 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 -2.557557 -1.160431 -0.210902 2 6 0 -1.468635 -1.391581 0.562242 3 6 0 -0.531064 -0.325659 0.897349 4 6 0 -0.802554 1.003959 0.369960 5 6 0 -1.974695 1.182645 -0.477671 6 6 0 -2.819892 0.158102 -0.745863 7 1 0 0.876589 -1.618844 1.878164 8 1 0 -3.261297 -1.956352 -0.455274 9 1 0 -1.256352 -2.383505 0.959837 10 6 0 0.648374 -0.611573 1.552476 11 6 0 0.104653 2.022357 0.532908 12 1 0 -2.148844 2.180884 -0.880122 13 1 0 -3.703232 0.290312 -1.366696 14 1 0 0.842528 2.051478 1.328291 15 8 0 1.709940 1.146730 -0.421438 16 16 0 2.019361 -0.269568 -0.262577 17 8 0 1.773692 -1.370183 -1.137808 18 1 0 0.039564 2.945341 -0.031203 19 1 0 1.201886 0.136721 2.108441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355335 0.000000 3 C 2.455959 1.458603 0.000000 4 C 2.846405 2.493842 1.455929 0.000000 5 C 2.429177 2.822083 2.499946 1.457505 0.000000 6 C 1.446904 2.436914 2.858829 2.455644 1.354982 7 H 4.045701 2.698773 2.148444 3.460245 4.639841 8 H 1.090164 2.137274 3.455852 3.935717 3.392514 9 H 2.135340 1.089523 2.182814 3.468256 3.911506 10 C 3.699830 2.463880 1.379135 2.472545 3.771101 11 C 4.215537 3.759131 2.459702 1.373576 2.459690 12 H 3.432097 3.912238 3.472661 2.181824 1.090310 13 H 2.180157 3.397497 3.945626 3.455314 2.138800 14 H 4.924028 4.216985 2.779074 2.173014 3.457328 15 O 4.855806 4.184972 2.988182 2.638053 3.685239 16 S 4.663099 3.755710 2.802364 3.159933 4.255311 17 O 4.434283 3.661053 3.247274 3.814047 4.582915 18 H 4.861553 4.629874 3.447792 2.153848 2.713608 19 H 4.603843 3.443563 2.164176 2.791451 4.227600 6 7 8 9 10 6 C 0.000000 7 H 4.868986 0.000000 8 H 2.179494 4.762451 0.000000 9 H 3.437126 2.444886 2.490944 0.000000 10 C 4.231268 1.082936 4.596196 2.668135 0.000000 11 C 3.696440 3.957771 5.304361 4.631007 2.876237 12 H 2.135411 5.585636 4.305203 5.001564 4.641097 13 H 1.087751 5.928638 2.464446 4.306887 5.317089 14 H 4.615226 3.711440 6.007094 4.920379 2.679514 15 O 4.647797 3.692024 5.860329 4.813457 2.848664 16 S 4.882094 2.776553 5.546866 4.085747 2.300216 17 O 4.856983 3.156376 5.114739 3.822055 3.013214 18 H 4.056591 5.017776 5.924704 5.572985 3.940853 19 H 4.931755 1.800238 5.556401 3.703210 1.084166 11 12 13 14 15 11 C 0.000000 12 H 2.664589 0.000000 13 H 4.594395 2.495424 0.000000 14 H 1.085330 3.720503 5.570332 0.000000 15 O 2.062631 4.021204 5.561421 2.152330 0.000000 16 S 3.090603 4.874424 5.854965 3.050090 1.458382 17 O 4.133559 5.297430 5.727681 4.319314 2.617651 18 H 1.083677 2.468641 4.779252 1.814377 2.485446 19 H 2.691068 4.933306 6.013347 2.098586 2.771015 16 17 18 19 16 S 0.000000 17 O 1.427493 0.000000 18 H 3.782693 4.780745 0.000000 19 H 2.540681 3.624341 3.717178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663038 0.8141245 0.6909788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4278716814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.078134 0.017442 0.037563 Rot= 1.000000 0.000027 -0.000017 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) = -0.557851841683E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147794 0.000235789 -0.000062746 2 6 0.000201914 0.000172373 0.000189507 3 6 -0.000355446 0.000146489 -0.000566007 4 6 -0.000163750 -0.000777713 -0.000282518 5 6 0.000408846 0.000044192 0.000199718 6 6 -0.000026869 -0.000191640 0.000126160 7 1 0.000040490 -0.000008787 -0.000073641 8 1 0.000001623 0.000005838 0.000007811 9 1 0.000001627 0.000008429 0.000005911 10 6 0.001595353 0.000015181 -0.001409832 11 6 0.002405064 -0.000862535 -0.001275396 12 1 0.000022928 -0.000003509 0.000007245 13 1 0.000003557 0.000014243 0.000013665 14 1 -0.000186603 0.000062794 0.000006220 15 8 -0.002403287 0.001275147 0.001132979 16 16 -0.001196498 -0.000228926 0.001935420 17 8 -0.000259597 0.000300444 0.000123271 18 1 0.000155762 -0.000118946 -0.000120820 19 1 -0.000097321 -0.000088864 0.000043051 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405064 RMS 0.000707420 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 = 0.000003058 at pt 43 Maximum DWI gradient std dev = 0.072110034 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.26567 # 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 -2.558211 -1.159073 -0.210955 2 6 0 -1.467887 -1.390300 0.563282 3 6 0 -0.531896 -0.325082 0.893797 4 6 0 -0.801744 0.999547 0.367802 5 6 0 -1.972216 1.182452 -0.476402 6 6 0 -2.819851 0.157477 -0.744880 7 1 0 0.882764 -1.619241 1.867545 8 1 0 -3.261142 -1.956032 -0.454499 9 1 0 -1.256150 -2.382359 0.960572 10 6 0 0.660075 -0.611357 1.539076 11 6 0 0.122649 2.013209 0.521161 12 1 0 -2.146604 2.180595 -0.878774 13 1 0 -3.703067 0.291972 -1.365276 14 1 0 0.837523 2.053454 1.337583 15 8 0 1.694307 1.153349 -0.413567 16 16 0 2.015268 -0.269393 -0.256183 17 8 0 1.771965 -1.368278 -1.137083 18 1 0 0.060318 2.932631 -0.049824 19 1 0 1.198118 0.134515 2.113665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357098 0.000000 3 C 2.453970 1.456025 0.000000 4 C 2.842495 2.488640 1.450563 0.000000 5 C 2.428289 2.820344 2.494920 1.454695 0.000000 6 C 1.444588 2.436125 2.855322 2.453548 1.356886 7 H 4.046260 2.697976 2.150417 3.456132 4.636213 8 H 1.090216 2.138152 3.453503 3.931955 3.392918 9 H 2.136414 1.089428 2.182061 3.463402 3.909670 10 C 3.704047 2.467215 1.385328 2.470589 3.769463 11 C 4.217389 3.757054 2.456602 1.380410 2.464497 12 H 3.430566 3.910431 3.468099 2.181164 1.090231 13 H 2.179147 3.397853 3.942143 3.452810 2.139836 14 H 4.924359 4.215911 2.780232 2.176785 3.455983 15 O 4.844817 4.174189 2.975053 2.620011 3.667176 16 S 4.659430 3.749710 2.795282 3.152003 4.249280 17 O 4.433047 3.659011 3.243533 3.807263 4.578385 18 H 4.860524 4.625910 3.442940 2.157400 2.715932 19 H 4.602959 3.440397 2.166161 2.792090 4.225829 6 7 8 9 10 6 C 0.000000 7 H 4.867324 0.000000 8 H 2.178527 4.762065 0.000000 9 H 3.435766 2.445384 2.490817 0.000000 10 C 4.232900 1.083195 4.599830 2.672646 0.000000 11 C 3.702013 3.947812 5.306301 4.627654 2.865890 12 H 2.136397 5.581943 4.305100 4.999665 4.638798 13 H 1.087682 5.927369 2.465428 4.306857 5.318672 14 H 4.616033 3.711010 6.007212 4.919557 2.678303 15 O 4.634560 3.680941 5.850333 4.805693 2.827832 16 S 4.878465 2.759507 5.542976 4.080110 2.275180 17 O 4.854536 3.143477 5.113075 3.820732 2.995172 18 H 4.059551 5.007221 5.924094 5.568043 3.929906 19 H 4.931113 1.798801 5.554354 3.699691 1.084420 11 12 13 14 15 11 C 0.000000 12 H 2.671581 0.000000 13 H 4.599718 2.495227 0.000000 14 H 1.085914 3.719331 5.570029 0.000000 15 O 2.020689 4.003030 5.547916 2.147276 0.000000 16 S 3.065378 4.869419 5.851887 3.053325 1.466963 17 O 4.111505 5.293053 5.725773 4.324975 2.624521 18 H 1.084088 2.474515 4.781899 1.817113 2.442964 19 H 2.687414 4.932373 6.012440 2.101109 2.769680 16 17 18 19 16 S 0.000000 17 O 1.429241 0.000000 18 H 3.757309 4.754965 0.000000 19 H 2.539105 3.626989 3.715471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745589 0.8172332 0.6928728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7611706573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000219 -0.000118 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620074658917E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-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 -0.000291736 0.000483874 -0.000111066 2 6 0.000357474 0.000407277 0.000396425 3 6 -0.000605211 0.000239443 -0.001195350 4 6 -0.000142778 -0.001571592 -0.000673622 5 6 0.000831346 0.000042621 0.000467309 6 6 -0.000044314 -0.000357220 0.000291235 7 1 0.000120957 -0.000008319 -0.000213159 8 1 0.000006881 0.000008683 0.000014714 9 1 0.000005640 0.000023713 0.000013716 10 6 0.003632719 0.000087646 -0.003607162 11 6 0.005639805 -0.002416082 -0.003245235 12 1 0.000051567 -0.000007585 0.000027390 13 1 0.000005747 0.000036220 0.000029527 14 1 -0.000305662 0.000101114 0.000106208 15 8 -0.005964202 0.002992469 0.002948034 16 16 -0.002921083 -0.000323558 0.004735052 17 8 -0.000641846 0.000668462 0.000280108 18 1 0.000435157 -0.000272299 -0.000373389 19 1 -0.000170462 -0.000134867 0.000109266 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964202 RMS 0.001711436 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 = 0.000004387 at pt 68 Maximum DWI gradient std dev = 0.039827186 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 0.53127 # 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 -2.559010 -1.157614 -0.211192 2 6 0 -1.467044 -1.388926 0.564444 3 6 0 -0.533331 -0.324377 0.890085 4 6 0 -0.801524 0.994830 0.365648 5 6 0 -1.969785 1.182367 -0.474875 6 6 0 -2.819919 0.156548 -0.743911 7 1 0 0.887771 -1.619360 1.858461 8 1 0 -3.260807 -1.955870 -0.453981 9 1 0 -1.255845 -2.381241 0.961098 10 6 0 0.671873 -0.610956 1.526132 11 6 0 0.141267 2.004150 0.509465 12 1 0 -2.144552 2.180250 -0.877480 13 1 0 -3.702780 0.293485 -1.364176 14 1 0 0.830792 2.056811 1.347511 15 8 0 1.678810 1.160989 -0.405724 16 16 0 2.011527 -0.269624 -0.250049 17 8 0 1.770279 -1.366784 -1.136483 18 1 0 0.079047 2.921041 -0.066547 19 1 0 1.193151 0.132030 2.120030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359230 0.000000 3 C 2.451626 1.452972 0.000000 4 C 2.838048 2.482888 1.444738 0.000000 5 C 2.427390 2.818596 2.489336 1.451373 0.000000 6 C 1.441834 2.435273 2.851265 2.451072 1.359195 7 H 4.046847 2.696800 2.152734 3.451984 4.632467 8 H 1.090265 2.139206 3.450712 3.927658 3.393479 9 H 2.137701 1.089324 2.181229 3.458153 3.907816 10 C 3.708873 2.470840 1.392552 2.469042 3.768076 11 C 4.219904 3.755350 2.453974 1.388619 2.469978 12 H 3.428856 3.908604 3.463160 2.180439 1.090140 13 H 2.177905 3.398323 3.938128 3.449849 2.141083 14 H 4.924717 4.215015 2.782108 2.180897 3.453835 15 O 4.834551 4.164096 2.962938 2.602822 3.649313 16 S 4.656162 3.743887 2.789123 3.145025 4.243780 17 O 4.432004 3.657035 3.240402 3.801024 4.574273 18 H 4.859598 4.622160 3.438443 2.161593 2.717983 19 H 4.601792 3.436538 2.168366 2.793028 4.223850 6 7 8 9 10 6 C 0.000000 7 H 4.865506 0.000000 8 H 2.177326 4.761442 0.000000 9 H 3.434203 2.445570 2.490635 0.000000 10 C 4.234946 1.083482 4.603870 2.677550 0.000000 11 C 3.708531 3.937878 5.308869 4.624667 2.855509 12 H 2.137599 5.578296 4.304981 4.997736 4.636856 13 H 1.087623 5.926004 2.466453 4.306802 5.320666 14 H 4.616571 3.711947 6.007342 4.919316 2.678459 15 O 4.621886 3.671869 5.840973 4.798729 2.808163 16 S 4.875284 2.744162 5.539181 4.074497 2.250777 17 O 4.852274 3.132460 5.111229 3.819214 2.977799 18 H 4.062664 4.997492 5.923596 5.563469 3.919576 19 H 4.930262 1.796954 5.551811 3.695571 1.084654 11 12 13 14 15 11 C 0.000000 12 H 2.679477 0.000000 13 H 4.605822 2.494960 0.000000 14 H 1.086526 3.717324 5.569186 0.000000 15 O 1.978012 3.984915 5.534682 2.143704 0.000000 16 S 3.040524 4.865033 5.849075 3.059188 1.477021 17 O 4.089746 5.289086 5.723872 4.332882 2.632871 18 H 1.084597 2.480076 4.784360 1.819773 2.402513 19 H 2.684252 4.931585 6.011314 2.105438 2.770209 16 17 18 19 16 S 0.000000 17 O 1.430988 0.000000 18 H 3.734769 4.731857 0.000000 19 H 2.539358 3.631033 3.714960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822770 0.8201619 0.6946038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0686037302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000158 -0.000094 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.745853617389E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.81D-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 -0.000528084 0.000840229 -0.000224137 2 6 0.000575103 0.000757997 0.000705155 3 6 -0.001078761 0.000370093 -0.002069070 4 6 -0.000246842 -0.002675104 -0.001195140 5 6 0.001367707 0.000057892 0.000914774 6 6 -0.000095974 -0.000662926 0.000509988 7 1 0.000196392 -0.000001950 -0.000363411 8 1 0.000019347 0.000008011 0.000017409 9 1 0.000013827 0.000044987 0.000019462 10 6 0.006358668 0.000262617 -0.006489653 11 6 0.010201216 -0.004566518 -0.005956707 12 1 0.000086929 -0.000015541 0.000053419 13 1 0.000014024 0.000062162 0.000040237 14 1 -0.000486526 0.000188755 0.000277931 15 8 -0.010769453 0.005795327 0.005424095 16 16 -0.004940582 -0.000772691 0.008333908 17 8 -0.001153072 0.000963485 0.000419836 18 1 0.000758439 -0.000467584 -0.000660482 19 1 -0.000292360 -0.000189241 0.000242387 ------------------------------------------------------------------- Cartesian Forces: Max 0.010769453 RMS 0.003080596 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 = 0.000004737 at pt 68 Maximum DWI gradient std dev = 0.017448206 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.79691 # 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 -2.559955 -1.156071 -0.211587 2 6 0 -1.466112 -1.387494 0.565722 3 6 0 -0.535267 -0.323674 0.886266 4 6 0 -0.801819 0.989932 0.363450 5 6 0 -1.967392 1.182402 -0.473123 6 6 0 -2.820081 0.155347 -0.742952 7 1 0 0.891908 -1.619293 1.850555 8 1 0 -3.260331 -1.955837 -0.453677 9 1 0 -1.255500 -2.380183 0.961462 10 6 0 0.683663 -0.610426 1.513684 11 6 0 0.160410 1.995192 0.497830 12 1 0 -2.142667 2.179873 -0.876254 13 1 0 -3.702374 0.294874 -1.363377 14 1 0 0.822644 2.061283 1.357544 15 8 0 1.663445 1.169520 -0.397923 16 16 0 2.008115 -0.270211 -0.244156 17 8 0 1.768627 -1.365615 -1.135976 18 1 0 0.095961 2.910526 -0.081547 19 1 0 1.187313 0.129306 2.127043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361711 0.000000 3 C 2.448985 1.449460 0.000000 4 C 2.833202 2.476763 1.438731 0.000000 5 C 2.426517 2.816886 2.483382 1.447570 0.000000 6 C 1.438691 2.434382 2.846786 2.448273 1.361884 7 H 4.047513 2.695327 2.155298 3.447934 4.628669 8 H 1.090303 2.140423 3.447518 3.922950 3.394203 9 H 2.139181 1.089219 2.180279 3.452697 3.906000 10 C 3.714209 2.474672 1.400597 2.467963 3.766926 11 C 4.223046 3.754031 2.451936 1.398031 2.476069 12 H 3.427016 3.906806 3.458029 2.179610 1.090039 13 H 2.176462 3.398920 3.933709 3.446485 2.142527 14 H 4.924988 4.214196 2.784609 2.185153 3.450808 15 O 4.824956 4.154643 2.951797 2.586400 3.631638 16 S 4.653286 3.738245 2.783794 3.138929 4.238770 17 O 4.431142 3.655105 3.237751 3.795270 4.570515 18 H 4.858807 4.618658 3.434409 2.166267 2.719773 19 H 4.600369 3.432065 2.170714 2.794205 4.221616 6 7 8 9 10 6 C 0.000000 7 H 4.863588 0.000000 8 H 2.175913 4.760655 0.000000 9 H 3.432470 2.445568 2.490389 0.000000 10 C 4.237339 1.083818 4.608225 2.682787 0.000000 11 C 3.715898 3.928035 5.312012 4.622085 2.845171 12 H 2.139011 5.574746 4.304863 4.995836 4.635269 13 H 1.087583 5.924595 2.467521 4.306739 5.323005 14 H 4.616722 3.714094 6.007367 4.919571 2.679874 15 O 4.609728 3.664479 5.832198 4.792553 2.789699 16 S 4.872512 2.730157 5.535500 4.068991 2.227088 17 O 4.850158 3.122877 5.109238 3.817583 2.961108 18 H 4.065927 4.988568 5.923231 5.559309 3.909892 19 H 4.929174 1.794800 5.548827 3.690996 1.084931 11 12 13 14 15 11 C 0.000000 12 H 2.688192 0.000000 13 H 4.612621 2.494634 0.000000 14 H 1.087212 3.714429 5.567711 0.000000 15 O 1.934741 3.966875 5.521696 2.140993 0.000000 16 S 3.016059 4.861219 5.846509 3.067026 1.488378 17 O 4.068257 5.285467 5.721957 4.342368 2.642480 18 H 1.085204 2.485330 4.786655 1.822160 2.363938 19 H 2.681492 4.930860 6.009949 2.111314 2.772039 16 17 18 19 16 S 0.000000 17 O 1.432693 0.000000 18 H 3.714817 4.711159 0.000000 19 H 2.540850 3.635933 3.715388 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894768 0.8229218 0.6961795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3533528879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 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) = -0.954104580751E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.92D-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 -0.000877004 0.001311616 -0.000409563 2 6 0.000864606 0.001199453 0.001128836 3 6 -0.001798806 0.000460661 -0.003163240 4 6 -0.000519141 -0.004027807 -0.001887493 5 6 0.002006029 0.000126338 0.001543495 6 6 -0.000188836 -0.001133964 0.000784847 7 1 0.000262867 0.000007546 -0.000513076 8 1 0.000039171 0.000002981 0.000014785 9 1 0.000024228 0.000068169 0.000020720 10 6 0.009676218 0.000504185 -0.009868067 11 6 0.016027529 -0.007224048 -0.009326879 12 1 0.000126738 -0.000026854 0.000081050 13 1 0.000029045 0.000091019 0.000043568 14 1 -0.000748883 0.000339217 0.000496312 15 8 -0.016679821 0.009803467 0.008451264 16 16 -0.007087277 -0.001728873 0.012583777 17 8 -0.001782719 0.001164902 0.000539831 18 1 0.001090324 -0.000676250 -0.000949044 19 1 -0.000464269 -0.000261758 0.000428878 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679821 RMS 0.004778909 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 = 0.000003866 at pt 69 Maximum DWI gradient std dev = 0.009340005 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06259 # 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 -2.561029 -1.154468 -0.212097 2 6 0 -1.465112 -1.386038 0.567097 3 6 0 -0.537523 -0.323117 0.882412 4 6 0 -0.802474 0.985032 0.361147 5 6 0 -1.965037 1.182558 -0.471195 6 6 0 -2.820318 0.153936 -0.741992 7 1 0 0.895467 -1.619142 1.843447 8 1 0 -3.259744 -1.955907 -0.453537 9 1 0 -1.255158 -2.379212 0.961695 10 6 0 0.695337 -0.609825 1.501695 11 6 0 0.179952 1.986284 0.486234 12 1 0 -2.140912 2.179485 -0.875114 13 1 0 -3.701869 0.296172 -1.362832 14 1 0 0.813342 2.066633 1.367216 15 8 0 1.648172 1.178822 -0.390169 16 16 0 2.004982 -0.271093 -0.238450 17 8 0 1.766989 -1.364688 -1.135537 18 1 0 0.111299 2.900965 -0.095026 19 1 0 1.180941 0.126356 2.134249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364478 0.000000 3 C 2.446155 1.445561 0.000000 4 C 2.828177 2.470522 1.432888 0.000000 5 C 2.425701 2.815254 2.477318 1.443386 0.000000 6 C 1.435249 2.433478 2.842081 2.445267 1.364881 7 H 4.048277 2.693648 2.157945 3.444116 4.624886 8 H 1.090322 2.141763 3.444018 3.918037 3.395076 9 H 2.140814 1.089121 2.179177 3.447277 3.904267 10 C 3.719897 2.478613 1.409133 2.467358 3.765969 11 C 4.226697 3.753043 2.450523 1.408302 2.482665 12 H 3.425103 3.905077 3.452936 2.178641 1.089930 13 H 2.174871 3.399638 3.929088 3.442837 2.144128 14 H 4.925048 4.213370 2.787611 2.189268 3.446843 15 O 4.815945 4.145769 2.941521 2.570544 3.614119 16 S 4.650753 3.732769 2.779095 3.133556 4.234185 17 O 4.430426 3.653204 3.235392 3.789906 4.567037 18 H 4.858146 4.615395 3.430898 2.171146 2.721323 19 H 4.598715 3.427083 2.173071 2.795558 4.219132 6 7 8 9 10 6 C 0.000000 7 H 4.861621 0.000000 8 H 2.174336 4.759761 0.000000 9 H 3.430614 2.445482 2.490068 0.000000 10 C 4.239964 1.084236 4.612758 2.688264 0.000000 11 C 3.723931 3.918302 5.315595 4.619866 2.834884 12 H 2.140599 5.571331 4.304762 4.994011 4.633981 13 H 1.087569 5.923188 2.468633 4.306681 5.325577 14 H 4.616346 3.717322 6.007163 4.920232 2.682432 15 O 4.597997 3.658444 5.823932 4.787115 2.772419 16 S 4.870085 2.717086 5.531926 4.063623 2.204091 17 O 4.848142 3.114264 5.107124 3.815889 2.945038 18 H 4.069289 4.980358 5.922978 5.555550 3.900803 19 H 4.927839 1.792436 5.545461 3.686100 1.085310 11 12 13 14 15 11 C 0.000000 12 H 2.697592 0.000000 13 H 4.619963 2.494258 0.000000 14 H 1.088010 3.710578 5.565503 0.000000 15 O 1.890966 3.948880 5.508910 2.138587 0.000000 16 S 2.991932 4.857891 5.844158 3.076221 1.500861 17 O 4.046955 5.282109 5.720011 4.352836 2.653137 18 H 1.085918 2.490286 4.788792 1.824040 2.326986 19 H 2.679042 4.930142 6.008348 2.118524 2.774649 16 17 18 19 16 S 0.000000 17 O 1.434349 0.000000 18 H 3.697101 4.692523 0.000000 19 H 2.542973 3.641176 3.716484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962088 0.8255412 0.6976185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6203502421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125877722082E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-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 -0.001316103 0.001844727 -0.000635659 2 6 0.001195294 0.001666241 0.001633337 3 6 -0.002620448 0.000382304 -0.004344876 4 6 -0.000877378 -0.005393209 -0.002757686 5 6 0.002680907 0.000264701 0.002289926 6 6 -0.000314519 -0.001713338 0.001100868 7 1 0.000328327 0.000014913 -0.000664265 8 1 0.000063774 -0.000006089 0.000007818 9 1 0.000032262 0.000088192 0.000018068 10 6 0.013205697 0.000756967 -0.013397468 11 6 0.022577177 -0.010184305 -0.013065411 12 1 0.000166757 -0.000038735 0.000106508 13 1 0.000049839 0.000121265 0.000039623 14 1 -0.001067295 0.000534042 0.000704094 15 8 -0.023183130 0.014681689 0.011750612 16 16 -0.009172035 -0.003106815 0.017146771 17 8 -0.002490797 0.001309145 0.000655657 18 1 0.001397293 -0.000872079 -0.001208474 19 1 -0.000655623 -0.000349617 0.000620557 ------------------------------------------------------------------- Cartesian Forces: Max 0.023183130 RMS 0.006657008 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 = 0.000001581 at pt 71 Maximum DWI gradient std dev = 0.005953362 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.32827 # 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 -2.562207 -1.152841 -0.212665 2 6 0 -1.464082 -1.384595 0.568545 3 6 0 -0.539878 -0.322832 0.878594 4 6 0 -0.803286 0.980317 0.358685 5 6 0 -1.962734 1.182822 -0.469144 6 6 0 -2.820608 0.152396 -0.741018 7 1 0 0.898762 -1.618993 1.836728 8 1 0 -3.259078 -1.956054 -0.453512 9 1 0 -1.254863 -2.378346 0.961834 10 6 0 0.706796 -0.609202 1.490066 11 6 0 0.199759 1.977323 0.474633 12 1 0 -2.139255 2.179104 -0.874057 13 1 0 -3.701283 0.297417 -1.362483 14 1 0 0.803196 2.072590 1.376093 15 8 0 1.632940 1.188752 -0.382453 16 16 0 2.002059 -0.272199 -0.232853 17 8 0 1.765342 -1.363907 -1.135132 18 1 0 0.125366 2.892164 -0.107246 19 1 0 1.174386 0.123210 2.141206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367434 0.000000 3 C 2.443271 1.441396 0.000000 4 C 2.823225 2.464446 1.427545 0.000000 5 C 2.424968 2.813730 2.471419 1.438968 0.000000 6 C 1.431632 2.432582 2.837377 2.442209 1.368079 7 H 4.049150 2.691888 2.160495 3.440638 4.621187 8 H 1.090315 2.143169 3.440344 3.913163 3.396070 9 H 2.142536 1.089032 2.177905 3.442139 3.902652 10 C 3.725751 2.482569 1.417781 2.467173 3.765135 11 C 4.230692 3.752289 2.449686 1.419002 2.489643 12 H 3.423184 3.903448 3.448112 2.177511 1.089813 13 H 2.173206 3.400456 3.924489 3.439063 2.145821 14 H 4.924784 4.212459 2.790950 2.192936 3.441941 15 O 4.807404 4.137397 2.931938 2.554981 3.596724 16 S 4.648490 3.727438 2.774765 3.128685 4.229953 17 O 4.429805 3.651318 3.233106 3.784802 4.563762 18 H 4.857594 4.612342 3.427919 2.175924 2.722679 19 H 4.596862 3.421732 2.175280 2.796999 4.216423 6 7 8 9 10 6 C 0.000000 7 H 4.859661 0.000000 8 H 2.172665 4.758828 0.000000 9 H 3.428690 2.445435 2.489662 0.000000 10 C 4.242681 1.084760 4.617322 2.693883 0.000000 11 C 3.732396 3.908631 5.319441 4.617915 2.824589 12 H 2.142309 5.568074 4.304695 4.992294 4.632897 13 H 1.087584 5.921823 2.469799 4.306638 5.328241 14 H 4.615329 3.721438 6.006621 4.921184 2.685943 15 O 4.586577 3.653383 5.816071 4.782331 2.756212 16 S 4.867918 2.704494 5.528437 4.058407 2.181680 17 O 4.846178 3.106121 5.104904 3.814183 2.929465 18 H 4.072684 4.972697 5.922801 5.552138 3.892175 19 H 4.926260 1.789957 5.541795 3.681025 1.085840 11 12 13 14 15 11 C 0.000000 12 H 2.707520 0.000000 13 H 4.627656 2.493840 0.000000 14 H 1.088964 3.705744 5.562496 0.000000 15 O 1.846739 3.930894 5.496259 2.135914 0.000000 16 S 2.968024 4.854946 5.841971 3.086100 1.514267 17 O 4.025694 5.278917 5.718013 4.363656 2.664606 18 H 1.086762 2.494987 4.790779 1.825226 2.291316 19 H 2.676770 4.929374 6.006524 2.126797 2.777499 16 17 18 19 16 S 0.000000 17 O 1.435956 0.000000 18 H 3.681160 4.675490 0.000000 19 H 2.545102 3.646249 3.717941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025707 0.8280602 0.6989486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8762889762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166308508390E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-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 -0.001780077 0.002341728 -0.000837665 2 6 0.001495060 0.002066916 0.002143358 3 6 -0.003277729 0.000037038 -0.005419396 4 6 -0.001124889 -0.006453345 -0.003756041 5 6 0.003283713 0.000459150 0.003036800 6 6 -0.000448797 -0.002272444 0.001428809 7 1 0.000403381 0.000015598 -0.000821776 8 1 0.000088396 -0.000017653 -0.000000935 9 1 0.000032881 0.000100388 0.000013976 10 6 0.016412047 0.000963200 -0.016684110 11 6 0.028945653 -0.013172702 -0.016735502 12 1 0.000201818 -0.000047470 0.000127382 13 1 0.000073583 0.000151120 0.000031173 14 1 -0.001388031 0.000733147 0.000834557 15 8 -0.029492633 0.019746850 0.014916358 16 16 -0.011032694 -0.004637020 0.021593010 17 8 -0.003217562 0.001462666 0.000784919 18 1 0.001647537 -0.001034134 -0.001413029 19 1 -0.000821656 -0.000443032 0.000758111 ------------------------------------------------------------------- Cartesian Forces: Max 0.029492633 RMS 0.008482671 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 = 0.000003288 at pt 27 Maximum DWI gradient std dev = 0.004627746 at pt 12 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.59397 # 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 -2.563459 -1.151226 -0.213241 2 6 0 -1.463064 -1.383199 0.570039 3 6 0 -0.542130 -0.322902 0.874860 4 6 0 -0.804054 0.975928 0.356019 5 6 0 -1.960505 1.183178 -0.467020 6 6 0 -2.820929 0.150811 -0.740018 7 1 0 0.902073 -1.618907 1.830036 8 1 0 -3.258364 -1.956257 -0.453555 9 1 0 -1.254656 -2.377592 0.961924 10 6 0 0.717977 -0.608590 1.478668 11 6 0 0.219701 1.968199 0.462976 12 1 0 -2.137673 2.178754 -0.873060 13 1 0 -3.700632 0.298650 -1.362268 14 1 0 0.792528 2.078881 1.383825 15 8 0 1.617705 1.199169 -0.374760 16 16 0 1.999268 -0.273458 -0.227282 17 8 0 1.763661 -1.363178 -1.134732 18 1 0 0.138435 2.883928 -0.118474 19 1 0 1.167954 0.119895 2.147547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370477 0.000000 3 C 2.440462 1.437104 0.000000 4 C 2.818572 2.458777 1.422940 0.000000 5 C 2.424335 2.812336 2.465909 1.434477 0.000000 6 C 1.427965 2.431714 2.832871 2.439242 1.371364 7 H 4.050138 2.690172 2.162802 3.437552 4.617629 8 H 1.090284 2.144584 3.436635 3.908550 3.397157 9 H 2.144283 1.088956 2.176471 3.437479 3.901178 10 C 3.731599 2.486477 1.426209 2.467310 3.764359 11 C 4.234863 3.751671 2.449322 1.429725 2.496887 12 H 3.421319 3.901941 3.443728 2.176227 1.089692 13 H 2.171535 3.401343 3.920102 3.435314 2.147534 14 H 4.924110 4.211407 2.794445 2.195897 3.436146 15 O 4.799227 4.129456 2.922864 2.539447 3.579435 16 S 4.646412 3.722229 2.770535 3.124070 4.225998 17 O 4.429226 3.649439 3.230682 3.779804 4.560612 18 H 4.857126 4.609471 3.425439 2.180342 2.723890 19 H 4.594836 3.416150 2.177198 2.798424 4.213524 6 7 8 9 10 6 C 0.000000 7 H 4.857759 0.000000 8 H 2.170979 4.757923 0.000000 9 H 3.426753 2.445548 2.489166 0.000000 10 C 4.245364 1.085399 4.621794 2.699570 0.000000 11 C 3.741059 3.898950 5.323375 4.616122 2.814205 12 H 2.144083 5.564981 4.304678 4.990709 4.631916 13 H 1.087625 5.920534 2.471025 4.306615 5.330864 14 H 4.613592 3.726224 6.005667 4.922309 2.690178 15 O 4.575362 3.648946 5.808526 4.778117 2.740930 16 S 4.865922 2.691956 5.525007 4.053346 2.159696 17 O 4.844216 3.097997 5.102596 3.812512 2.914227 18 H 4.076036 4.965416 5.922661 5.549013 3.883866 19 H 4.924447 1.787439 5.537909 3.675893 1.086540 11 12 13 14 15 11 C 0.000000 12 H 2.717818 0.000000 13 H 4.635506 2.493383 0.000000 14 H 1.090112 3.699943 5.558663 0.000000 15 O 1.802117 3.912896 5.483686 2.132471 0.000000 16 S 2.944205 4.852283 5.839893 3.096027 1.528387 17 O 4.004318 5.275809 5.715937 4.374243 2.676655 18 H 1.087772 2.499467 4.792611 1.825606 2.256621 19 H 2.674545 4.928502 6.004489 2.135847 2.780133 16 17 18 19 16 S 0.000000 17 O 1.437521 0.000000 18 H 3.666554 4.659619 0.000000 19 H 2.546688 3.650717 3.719494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086802 0.8305203 0.7001995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1280640311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215726960056E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.54D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-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 -0.002193069 0.002710729 -0.000951183 2 6 0.001689856 0.002322431 0.002578339 3 6 -0.003543007 -0.000569987 -0.006239451 4 6 -0.001073506 -0.006999034 -0.004790675 5 6 0.003717920 0.000675372 0.003664870 6 6 -0.000564381 -0.002677572 0.001738444 7 1 0.000493923 0.000007044 -0.000985525 8 1 0.000107890 -0.000029347 -0.000008309 9 1 0.000022831 0.000102377 0.000011803 10 6 0.018854949 0.001077946 -0.019420481 11 6 0.034213636 -0.015887993 -0.019897395 12 1 0.000227666 -0.000050079 0.000143478 13 1 0.000096573 0.000178940 0.000022565 14 1 -0.001652823 0.000894210 0.000844728 15 8 -0.034807476 0.024243317 0.017541282 16 16 -0.012577995 -0.006013421 0.025550608 17 8 -0.003904664 0.001694155 0.000942790 18 1 0.001816355 -0.001149063 -0.001547545 19 1 -0.000924677 -0.000530027 0.000801656 ------------------------------------------------------------------- Cartesian Forces: Max 0.034807476 RMS 0.010027512 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 = 0.000005433 at pt 28 Maximum DWI gradient std dev = 0.003866513 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.85967 # 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 -2.564762 -1.149652 -0.213778 2 6 0 -1.462097 -1.381883 0.571558 3 6 0 -0.544121 -0.323359 0.871218 4 6 0 -0.804603 0.971936 0.353119 5 6 0 -1.958362 1.183612 -0.464860 6 6 0 -2.821265 0.149256 -0.738981 7 1 0 0.905621 -1.618927 1.823086 8 1 0 -3.257635 -1.956500 -0.453630 9 1 0 -1.254578 -2.376955 0.962004 10 6 0 0.728864 -0.608020 1.467365 11 6 0 0.239648 1.958842 0.451233 12 1 0 -2.136151 2.178454 -0.872093 13 1 0 -3.699929 0.299902 -1.362131 14 1 0 0.781628 2.085271 1.390165 15 8 0 1.602458 1.209946 -0.367095 16 16 0 1.996537 -0.274813 -0.221652 17 8 0 1.761919 -1.362418 -1.134308 18 1 0 0.150687 2.876114 -0.128930 19 1 0 1.161876 0.116429 2.153015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373518 0.000000 3 C 2.437820 1.432811 0.000000 4 C 2.814368 2.453666 1.419179 0.000000 5 C 2.423816 2.811085 2.460924 1.430055 0.000000 6 C 1.424358 2.430892 2.828691 2.436475 1.374640 7 H 4.051245 2.688606 2.164786 3.434857 4.614252 8 H 1.090232 2.145961 3.433006 3.904349 3.398313 9 H 2.146000 1.088890 2.174913 3.433408 3.899858 10 C 3.737322 2.490310 1.434194 2.467656 3.763592 11 C 4.239067 3.751114 2.449311 1.440163 2.504288 12 H 3.419558 3.900573 3.439878 2.174822 1.089568 13 H 2.169914 3.402270 3.916047 3.431709 2.149207 14 H 4.922976 4.210176 2.797931 2.197979 3.429528 15 O 4.791339 4.121911 2.914146 2.523747 3.562260 16 S 4.644443 3.717114 2.766164 3.119476 4.222249 17 O 4.428635 3.647552 3.227940 3.774742 4.557512 18 H 4.856712 4.606766 3.423402 2.184226 2.724977 19 H 4.592657 3.410452 2.178725 2.799742 4.210468 6 7 8 9 10 6 C 0.000000 7 H 4.855959 0.000000 8 H 2.169344 4.757109 0.000000 9 H 3.424851 2.445921 2.488582 0.000000 10 C 4.247923 1.086147 4.626099 2.705285 0.000000 11 C 3.749720 3.889207 5.327257 4.614405 2.803683 12 H 2.145867 5.562056 4.304727 4.989272 4.630962 13 H 1.087686 5.919341 2.472316 4.306612 5.333346 14 H 4.611102 3.731472 6.004260 4.923508 2.694914 15 O 4.564285 3.644860 5.801239 4.774413 2.726428 16 S 4.864020 2.679122 5.521613 4.048431 2.137943 17 O 4.842212 3.089535 5.100213 3.810914 2.899142 18 H 4.079266 4.958396 5.922520 5.546137 3.875775 19 H 4.922411 1.784932 5.533869 3.670793 1.087401 11 12 13 14 15 11 C 0.000000 12 H 2.728341 0.000000 13 H 4.643344 2.492890 0.000000 14 H 1.091476 3.693228 5.554011 0.000000 15 O 1.757201 3.894898 5.471160 2.127891 0.000000 16 S 2.920385 4.849815 5.837869 3.105472 1.543037 17 O 3.982714 5.272711 5.713754 4.384118 2.689071 18 H 1.088986 2.503726 4.794256 1.825149 2.222719 19 H 2.672275 4.927495 6.002255 2.145430 2.782238 16 17 18 19 16 S 0.000000 17 O 1.439052 0.000000 18 H 3.652958 4.644567 0.000000 19 H 2.547307 3.654249 3.720973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146516 0.8329579 0.7013966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3816087039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 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) = -0.272095933723E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502102 0.002904778 -0.000940116 2 6 0.001740505 0.002394577 0.002886013 3 6 -0.003335871 -0.001336313 -0.006764848 4 6 -0.000647088 -0.007021368 -0.005764608 5 6 0.003940543 0.000878001 0.004098470 6 6 -0.000643241 -0.002849652 0.002010170 7 1 0.000597547 -0.000011568 -0.001148309 8 1 0.000118455 -0.000038636 -0.000011687 9 1 0.000001572 0.000094454 0.000014422 10 6 0.020339380 0.001075159 -0.021449070 11 6 0.037723961 -0.018037034 -0.022217123 12 1 0.000242142 -0.000045504 0.000156330 13 1 0.000115408 0.000203560 0.000017903 14 1 -0.001820978 0.000989819 0.000732133 15 8 -0.038519113 0.027589963 0.019313038 16 16 -0.013778319 -0.007025969 0.028795052 17 8 -0.004513011 0.002046314 0.001136518 18 1 0.001888523 -0.001209234 -0.001608946 19 1 -0.000948312 -0.000601347 0.000744657 ------------------------------------------------------------------- Cartesian Forces: Max 0.038519113 RMS 0.011133282 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 = 0.000006594 at pt 28 Maximum DWI gradient std dev = 0.003247407 at pt 24 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.12538 # 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 -2.566100 -1.148137 -0.214237 2 6 0 -1.461209 -1.380669 0.573091 3 6 0 -0.545745 -0.324202 0.867639 4 6 0 -0.804804 0.968338 0.349953 5 6 0 -1.956311 1.184109 -0.462686 6 6 0 -2.821608 0.147787 -0.737889 7 1 0 0.909574 -1.619093 1.815656 8 1 0 -3.256922 -1.956764 -0.453702 9 1 0 -1.254663 -2.376438 0.962115 10 6 0 0.739490 -0.607520 1.456014 11 6 0 0.259468 1.949235 0.439392 12 1 0 -2.134681 2.178222 -0.871118 13 1 0 -3.699185 0.301204 -1.362016 14 1 0 0.770730 2.091578 1.394975 15 8 0 1.587225 1.220976 -0.359483 16 16 0 1.993803 -0.276226 -0.215871 17 8 0 1.760084 -1.361549 -1.133832 18 1 0 0.162202 2.868643 -0.138784 19 1 0 1.156309 0.112807 2.157451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376495 0.000000 3 C 2.435397 1.428620 0.000000 4 C 2.810684 2.449182 1.416253 0.000000 5 C 2.423416 2.809990 2.456515 1.425801 0.000000 6 C 1.420886 2.430129 2.824897 2.433968 1.377838 7 H 4.052477 2.687271 2.166432 3.432517 4.611082 8 H 1.090163 2.147272 3.429531 3.900637 3.399523 9 H 2.147648 1.088833 2.173284 3.429963 3.898700 10 C 3.742850 2.494070 1.441625 2.468105 3.762803 11 C 4.243204 3.750581 2.449547 1.450114 2.511740 12 H 3.417935 3.899359 3.436586 2.173340 1.089446 13 H 2.168380 3.403215 3.912376 3.428317 2.150797 14 H 4.921357 4.208746 2.801283 2.199101 3.422156 15 O 4.783712 4.114754 2.905678 2.507774 3.545231 16 S 4.642515 3.712056 2.761449 3.114691 4.218637 17 O 4.427987 3.645638 3.224720 3.769435 4.554383 18 H 4.856320 4.604224 3.421745 2.187492 2.725924 19 H 4.590339 3.404712 2.179812 2.800883 4.207281 6 7 8 9 10 6 C 0.000000 7 H 4.854294 0.000000 8 H 2.167809 4.756437 0.000000 9 H 3.423016 2.446635 2.487912 0.000000 10 C 4.250308 1.086991 4.630204 2.711024 0.000000 11 C 3.758221 3.879395 5.330989 4.612730 2.793016 12 H 2.147623 5.559302 4.304854 4.987996 4.629985 13 H 1.087757 5.918260 2.473671 4.306627 5.335627 14 H 4.607854 3.737022 6.002388 4.924708 2.699970 15 O 4.553321 3.640938 5.794193 4.771199 2.712579 16 S 4.862147 2.665698 5.518232 4.043646 2.116189 17 O 4.840121 3.080450 5.097765 3.809422 2.884003 18 H 4.082291 4.951583 5.922342 5.543497 3.867862 19 H 4.920166 1.782465 5.529725 3.665781 1.088404 11 12 13 14 15 11 C 0.000000 12 H 2.738944 0.000000 13 H 4.651023 2.492359 0.000000 14 H 1.093064 3.685661 5.548566 0.000000 15 O 1.712164 3.876941 5.458680 2.121966 0.000000 16 S 2.896544 4.847478 5.835854 3.114038 1.558057 17 O 3.960830 5.269553 5.711431 4.392923 2.701653 18 H 1.090440 2.507721 4.795660 1.823884 2.189568 19 H 2.669929 4.926336 5.999831 2.155360 2.783646 16 17 18 19 16 S 0.000000 17 O 1.440556 0.000000 18 H 3.640179 4.630105 0.000000 19 H 2.546645 3.656612 3.722308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205887 0.8354041 0.7025596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6416003237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 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) = -0.332749007918E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686242 0.002924278 -0.000799805 2 6 0.001648553 0.002286288 0.003049181 3 6 -0.002710417 -0.002127354 -0.007040687 4 6 0.000107095 -0.006655878 -0.006603760 5 6 0.003961342 0.001041512 0.004313386 6 6 -0.000679938 -0.002774774 0.002236910 7 1 0.000705289 -0.000039538 -0.001298914 8 1 0.000118026 -0.000043380 -0.000009419 9 1 -0.000029203 0.000078845 0.000023564 10 6 0.020884201 0.000944880 -0.022734407 11 6 0.039120853 -0.019351348 -0.023481176 12 1 0.000245009 -0.000034358 0.000168131 13 1 0.000127749 0.000224158 0.000020170 14 1 -0.001876980 0.001012104 0.000526889 15 8 -0.040245388 0.029444996 0.020026812 16 16 -0.014624891 -0.007595828 0.031235392 17 8 -0.005026332 0.002528604 0.001363875 18 1 0.001857459 -0.001210441 -0.001602236 19 1 -0.000896186 -0.000652766 0.000606094 ------------------------------------------------------------------- Cartesian Forces: Max 0.040245388 RMS 0.011717833 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 = 0.000007095 at pt 19 Maximum DWI gradient std dev = 0.002860485 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.39109 # 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 -2.567470 -1.146686 -0.214586 2 6 0 -1.460418 -1.379575 0.574635 3 6 0 -0.546929 -0.325417 0.864053 4 6 0 -0.804558 0.965079 0.346477 5 6 0 -1.954340 1.184665 -0.460506 6 6 0 -2.821950 0.146446 -0.736718 7 1 0 0.914071 -1.619449 1.807544 8 1 0 -3.256261 -1.957029 -0.453739 9 1 0 -1.254950 -2.376041 0.962301 10 6 0 0.749941 -0.607126 1.444446 11 6 0 0.279003 1.939423 0.427464 12 1 0 -2.133254 2.178075 -0.870090 13 1 0 -3.698412 0.302588 -1.361868 14 1 0 0.759995 2.097680 1.398203 15 8 0 1.572075 1.232160 -0.351984 16 16 0 1.991003 -0.277674 -0.209835 17 8 0 1.758114 -1.360495 -1.133275 18 1 0 0.172975 2.861487 -0.148180 19 1 0 1.151357 0.108997 2.160763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379374 0.000000 3 C 2.433214 1.424596 0.000000 4 C 2.807526 2.445324 1.414085 0.000000 5 C 2.423139 2.809057 2.452674 1.421773 0.000000 6 C 1.417595 2.429436 2.821497 2.431737 1.380919 7 H 4.053843 2.686224 2.167768 3.430480 4.608133 8 H 1.090084 2.148502 3.426254 3.897424 3.400777 9 H 2.149206 1.088782 2.171636 3.427124 3.897711 10 C 3.748162 2.497785 1.448477 2.468568 3.761979 11 C 4.247200 3.750065 2.449954 1.459455 2.519121 12 H 3.416470 3.898310 3.433825 2.171827 1.089328 13 H 2.166953 3.404165 3.909087 3.425162 2.152278 14 H 4.919250 4.207112 2.804419 2.199258 3.414090 15 O 4.776361 4.108016 2.897408 2.491498 3.528404 16 S 4.640569 3.707004 2.756195 3.109514 4.215092 17 O 4.427232 3.643661 3.220858 3.763675 4.551128 18 H 4.855914 4.601852 3.420415 2.190119 2.726674 19 H 4.587886 3.398972 2.180447 2.801805 4.203982 6 7 8 9 10 6 C 0.000000 7 H 4.852784 0.000000 8 H 2.166406 4.755947 0.000000 9 H 3.421272 2.447757 2.487165 0.000000 10 C 4.252499 1.087924 4.634112 2.716819 0.000000 11 C 3.766430 3.869562 5.334506 4.611105 2.782256 12 H 2.149327 5.556718 4.305065 4.986888 4.628956 13 H 1.087832 5.917297 2.475089 4.306661 5.337679 14 H 4.603860 3.742773 6.000055 4.925869 2.705220 15 O 4.542494 3.637061 5.787410 4.768494 2.699266 16 S 4.860247 2.651408 5.514843 4.038967 2.094139 17 O 4.837884 3.070486 5.095250 3.808061 2.868558 18 H 4.085022 4.944985 5.922088 5.541104 3.860133 19 H 4.917720 1.780055 5.525503 3.660879 1.089531 11 12 13 14 15 11 C 0.000000 12 H 2.749471 0.000000 13 H 4.658409 2.491790 0.000000 14 H 1.094867 3.677297 5.542359 0.000000 15 O 1.667272 3.859101 5.446284 2.114652 0.000000 16 S 2.872736 4.845218 5.833809 3.121453 1.573311 17 O 3.938672 5.266260 5.708921 4.400409 2.714201 18 H 1.092159 2.511354 4.796733 1.821893 2.157249 19 H 2.667543 4.925021 5.997222 2.165530 2.784313 16 17 18 19 16 S 0.000000 17 O 1.442040 0.000000 18 H 3.628134 4.616082 0.000000 19 H 2.544456 3.657629 3.723527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265890 0.8378868 0.7037028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9116810674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394740239943E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002747429 0.002797877 -0.000544568 2 6 0.001440651 0.002025362 0.003073041 3 6 -0.001785195 -0.002831442 -0.007145487 4 6 0.001065630 -0.006081642 -0.007261529 5 6 0.003816306 0.001149676 0.004318306 6 6 -0.000677255 -0.002481735 0.002419739 7 1 0.000805300 -0.000076076 -0.001425472 8 1 0.000105831 -0.000041986 -0.000000503 9 1 -0.000066562 0.000058378 0.000040099 10 6 0.020611370 0.000688318 -0.023300135 11 6 0.038251318 -0.019593311 -0.023558384 12 1 0.000237105 -0.000018085 0.000180956 13 1 0.000132039 0.000240208 0.000031155 14 1 -0.001825878 0.000968015 0.000274330 15 8 -0.039763503 0.029646830 0.019551796 16 16 -0.015094304 -0.007740916 0.032852139 17 8 -0.005445094 0.003125729 0.001614663 18 1 0.001723267 -0.001150571 -0.001535585 19 1 -0.000783599 -0.000684629 0.000415438 ------------------------------------------------------------------- Cartesian Forces: Max 0.039763503 RMS 0.011748976 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= -0.0024126218 Current lowest Hessian eigenvalue = 0.0002567198 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007310 at pt 19 Maximum DWI gradient std dev = 0.002621400 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.65679 # 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 -2.568879 -1.145291 -0.214786 2 6 0 -1.459736 -1.378618 0.576201 3 6 0 -0.547610 -0.326999 0.860347 4 6 0 -0.803782 0.962061 0.342617 5 6 0 -1.952427 1.185273 -0.458316 6 6 0 -2.822291 0.145269 -0.735431 7 1 0 0.919254 -1.620062 1.798525 8 1 0 -3.255690 -1.957269 -0.453699 9 1 0 -1.255484 -2.375765 0.962619 10 6 0 0.760353 -0.606882 1.432443 11 6 0 0.298049 1.929520 0.415485 12 1 0 -2.131865 2.178035 -0.868946 13 1 0 -3.697622 0.304095 -1.361621 14 1 0 0.749512 2.103512 1.399866 15 8 0 1.557131 1.243408 -0.344699 16 16 0 1.988074 -0.279154 -0.203397 17 8 0 1.755944 -1.359162 -1.132604 18 1 0 0.182921 2.854668 -0.157245 19 1 0 1.147091 0.104925 2.162892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382136 0.000000 3 C 2.431264 1.420779 0.000000 4 C 2.804853 2.442051 1.412566 0.000000 5 C 2.422984 2.808292 2.449357 1.417992 0.000000 6 C 1.414509 2.428820 2.818461 2.429757 1.383860 7 H 4.055355 2.685510 2.168843 3.428685 4.605408 8 H 1.089998 2.149648 3.423185 3.894671 3.402071 9 H 2.150664 1.088734 2.170020 3.424838 3.896894 10 C 3.753270 2.501503 1.454783 2.468971 3.761112 11 C 4.250998 3.749588 2.450493 1.468100 2.526276 12 H 3.415173 3.897433 3.431546 2.170318 1.089216 13 H 2.165644 3.405116 3.906149 3.422230 2.153635 14 H 4.916660 4.205286 2.807310 2.198502 3.405360 15 O 4.769353 4.101775 2.889334 2.474969 3.511878 16 S 4.638551 3.701890 2.750188 3.103741 4.211541 17 O 4.426311 3.641564 3.216143 3.757200 4.547618 18 H 4.855450 4.599671 3.419382 2.192124 2.727129 19 H 4.585284 3.393233 2.180641 2.802497 4.200583 6 7 8 9 10 6 C 0.000000 7 H 4.851442 0.000000 8 H 2.165150 4.755668 0.000000 9 H 3.419630 2.449349 2.486347 0.000000 10 C 4.254498 1.088944 4.637853 2.722734 0.000000 11 C 3.774213 3.859822 5.337759 4.609587 2.771509 12 H 2.150966 5.554301 4.305363 4.985957 4.627858 13 H 1.087908 5.916456 2.476569 4.306714 5.339496 14 H 4.599130 3.748699 5.997274 4.926979 2.710612 15 O 4.531879 3.633147 5.780957 4.766372 2.686385 16 S 4.858273 2.635926 5.511424 4.034358 2.071395 17 O 4.835421 3.059352 5.092654 3.806854 2.852471 18 H 4.087352 4.938667 5.921712 5.539001 3.852643 19 H 4.915069 1.777710 5.521203 3.656070 1.090776 11 12 13 14 15 11 C 0.000000 12 H 2.759710 0.000000 13 H 4.665351 2.491180 0.000000 14 H 1.096858 3.668159 5.535406 0.000000 15 O 1.622935 3.841491 5.434048 2.106071 0.000000 16 S 2.849112 4.842998 5.831707 3.127553 1.588670 17 O 3.916308 5.262731 5.706160 4.406407 2.726480 18 H 1.094154 2.514475 4.797350 1.819300 2.125970 19 H 2.665230 4.923553 5.994424 2.175920 2.784293 16 17 18 19 16 S 0.000000 17 O 1.443513 0.000000 18 H 3.616842 4.602401 0.000000 19 H 2.540491 3.657123 3.724748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327534 0.8404354 0.7048359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1947818198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 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) = -0.455044641789E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002698401 0.002563328 -0.000195165 2 6 0.001152694 0.001647868 0.002970765 3 6 -0.000686376 -0.003380278 -0.007153517 4 6 0.002077145 -0.005453011 -0.007708391 5 6 0.003543148 0.001191625 0.004133072 6 6 -0.000643082 -0.002017589 0.002561884 7 1 0.000885016 -0.000120392 -0.001517109 8 1 0.000081670 -0.000033240 0.000016021 9 1 -0.000107198 0.000035910 0.000064228 10 6 0.019652790 0.000311944 -0.023174518 11 6 0.035074850 -0.018565718 -0.022367537 12 1 0.000219452 0.000001744 0.000196410 13 1 0.000127076 0.000251205 0.000051930 14 1 -0.001684741 0.000872668 0.000021627 15 8 -0.036947860 0.028142919 0.017804640 16 16 -0.015128866 -0.007527170 0.033638467 17 8 -0.005778642 0.003807851 0.001872014 18 1 0.001491191 -0.001029529 -0.001417497 19 1 -0.000629866 -0.000700136 0.000202677 ------------------------------------------------------------------- Cartesian Forces: Max 0.036947860 RMS 0.011223253 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002559881 at pt 71 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.92248 # 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 -2.570351 -1.143935 -0.214784 2 6 0 -1.459174 -1.377817 0.577806 3 6 0 -0.547703 -0.328975 0.856346 4 6 0 -0.802390 0.959145 0.338251 5 6 0 -1.950540 1.185934 -0.456098 6 6 0 -2.822635 0.144291 -0.733969 7 1 0 0.925299 -1.621040 1.788280 8 1 0 -3.255273 -1.957441 -0.453514 9 1 0 -1.256333 -2.375615 0.963149 10 6 0 0.770925 -0.606858 1.419700 11 6 0 0.316284 1.919740 0.403532 12 1 0 -2.130505 2.178129 -0.867589 13 1 0 -3.696837 0.305782 -1.361181 14 1 0 0.739290 2.109074 1.400023 15 8 0 1.542609 1.254614 -0.337806 16 16 0 1.984948 -0.280680 -0.196347 17 8 0 1.753469 -1.357421 -1.131771 18 1 0 0.191854 2.848261 -0.166108 19 1 0 1.143573 0.100445 2.163771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384780 0.000000 3 C 2.429524 1.417191 0.000000 4 C 2.802585 2.439291 1.411575 0.000000 5 C 2.422950 2.807707 2.446510 1.414451 0.000000 6 C 1.411639 2.428290 2.815742 2.427969 1.386645 7 H 4.057026 2.685165 2.169715 3.427075 4.602910 8 H 1.089909 2.150711 3.420317 3.892300 3.403402 9 H 2.152024 1.088685 2.168478 3.423038 3.896257 10 C 3.758207 2.505295 1.460605 2.469255 3.760199 11 C 4.254536 3.749200 2.451170 1.475952 2.532968 12 H 3.414049 3.896743 3.429693 2.168839 1.089111 13 H 2.164458 3.406071 3.903510 3.419470 2.154854 14 H 4.913593 4.203296 2.809986 2.196924 3.395963 15 O 4.762837 4.096186 2.881520 2.458328 3.495826 16 S 4.636410 3.696619 2.743139 3.097130 4.207908 17 O 4.425139 3.639250 3.210250 3.749647 4.543663 18 H 4.854871 4.597720 3.418653 2.193549 2.727137 19 H 4.582493 3.387452 2.180407 2.802974 4.197087 6 7 8 9 10 6 C 0.000000 7 H 4.850272 0.000000 8 H 2.164049 4.755627 0.000000 9 H 3.418104 2.451478 2.485471 0.000000 10 C 4.256312 1.090067 4.641474 2.728867 0.000000 11 C 3.781394 3.850395 5.340700 4.608294 2.760977 12 H 2.152533 5.552050 4.305752 4.985215 4.626678 13 H 1.087982 5.915732 2.478108 4.306793 5.341078 14 H 4.593649 3.754876 5.994054 4.928064 2.716188 15 O 4.521628 3.629146 5.774977 4.764990 2.673837 16 S 4.856181 2.618809 5.507956 4.029775 2.047401 17 O 4.832609 3.046647 5.089946 3.805827 2.835268 18 H 4.089140 4.932770 5.921154 5.537269 3.845511 19 H 4.912192 1.775428 5.516786 3.651290 1.092147 11 12 13 14 15 11 C 0.000000 12 H 2.769348 0.000000 13 H 4.671639 2.490525 0.000000 14 H 1.098989 3.658218 5.527689 0.000000 15 O 1.579825 3.824306 5.422119 2.096538 0.000000 16 S 2.825976 4.840792 5.829533 3.132249 1.603996 17 O 3.893897 5.258818 5.703044 4.410797 2.738169 18 H 1.096414 2.516845 4.797324 1.816274 2.096122 19 H 2.663209 4.921942 5.991413 2.186629 2.783743 16 17 18 19 16 S 0.000000 17 O 1.444982 0.000000 18 H 3.606434 4.588998 0.000000 19 H 2.534428 3.654852 3.726204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391992 0.8430846 0.7059640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4932458793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 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) = -0.510695818141E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002554938 0.002257054 0.000228211 2 6 0.000821224 0.001188481 0.002753146 3 6 0.000475260 -0.003744539 -0.007118312 4 6 0.002988733 -0.004872151 -0.007917358 5 6 0.003167013 0.001157824 0.003774278 6 6 -0.000589318 -0.001434358 0.002664088 7 1 0.000931248 -0.000172141 -0.001563112 8 1 0.000045271 -0.000016169 0.000041671 9 1 -0.000147730 0.000013938 0.000095622 10 6 0.018098804 -0.000176869 -0.022350651 11 6 0.029657158 -0.016143987 -0.019885104 12 1 0.000192663 0.000023632 0.000215437 13 1 0.000111341 0.000256311 0.000083266 14 1 -0.001475624 0.000744599 -0.000190005 15 8 -0.031775186 0.024968590 0.014762970 16 16 -0.014624374 -0.007031030 0.033554928 17 8 -0.006038735 0.004535368 0.002111507 18 1 0.001172004 -0.000850643 -0.001255484 19 1 -0.000454814 -0.000703910 -0.000005099 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554928 RMS 0.010166970 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 = 0.000007434 at pt 29 Maximum DWI gradient std dev = 0.002785347 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 3.18812 # 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 -2.571927 -1.142587 -0.214489 2 6 0 -1.458746 -1.377210 0.579476 3 6 0 -0.547062 -0.331431 0.851770 4 6 0 -0.800264 0.956143 0.333174 5 6 0 -1.948645 1.186645 -0.453832 6 6 0 -2.822994 0.143566 -0.732233 7 1 0 0.932439 -1.622582 1.776331 8 1 0 -3.255122 -1.957471 -0.453059 9 1 0 -1.257610 -2.375603 0.964027 10 6 0 0.781917 -0.607180 1.405792 11 6 0 0.333151 1.910473 0.391754 12 1 0 -2.129180 2.178408 -0.865865 13 1 0 -3.696106 0.307738 -1.360391 14 1 0 0.729269 2.114431 1.398757 15 8 0 1.528913 1.265617 -0.331625 16 16 0 1.981548 -0.282290 -0.188359 17 8 0 1.750506 -1.355062 -1.130708 18 1 0 0.199420 2.842428 -0.174906 19 1 0 1.140882 0.095285 2.163290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387300 0.000000 3 C 2.427954 1.413848 0.000000 4 C 2.800605 2.436965 1.410992 0.000000 5 C 2.423032 2.807326 2.444092 1.411130 0.000000 6 C 1.409000 2.427862 2.813283 2.426276 1.389248 7 H 4.058860 2.685225 2.170439 3.425606 4.600654 8 H 1.089820 2.151697 3.417627 3.890197 3.404754 9 H 2.153290 1.088634 2.167053 3.421647 3.895826 10 C 3.763010 2.509246 1.466002 2.469369 3.759252 11 C 4.257720 3.748999 2.452045 1.482837 2.538806 12 H 3.413110 3.896269 3.428215 2.167405 1.089017 13 H 2.163403 3.407039 3.901112 3.416796 2.155910 14 H 4.910053 4.201212 2.812553 2.194668 3.385866 15 O 4.757106 4.091546 2.874136 2.441884 3.480601 16 S 4.634105 3.691077 2.734621 3.089367 4.204124 17 O 4.423577 3.636553 3.202633 3.740460 4.538959 18 H 4.854099 4.596080 3.418287 2.194445 2.726463 19 H 4.579423 3.381534 2.179753 2.803293 4.193515 6 7 8 9 10 6 C 0.000000 7 H 4.849273 0.000000 8 H 2.163106 4.755838 0.000000 9 H 3.416714 2.454219 2.484557 0.000000 10 C 4.257952 1.091327 4.645029 2.735351 0.000000 11 C 3.787686 3.841702 5.343258 4.607436 2.751044 12 H 2.154024 5.549976 4.306234 4.984692 4.625409 13 H 1.088053 5.915115 2.479696 4.306913 5.342428 14 H 4.587374 3.761529 5.990407 4.929207 2.722129 15 O 4.512049 3.625045 5.769752 4.764653 2.661577 16 S 4.853945 2.599426 5.504454 4.025183 2.021382 17 O 4.829242 3.031777 5.087084 3.805021 2.816260 18 H 4.090167 4.927571 5.920326 5.536060 3.838973 19 H 4.909043 1.773203 5.512163 3.646407 1.093671 11 12 13 14 15 11 C 0.000000 12 H 2.777853 0.000000 13 H 4.676931 2.489823 0.000000 14 H 1.101164 3.647373 5.519146 0.000000 15 O 1.539144 3.807919 5.410797 2.086657 0.000000 16 S 2.803917 4.838609 5.827311 3.135508 1.619080 17 O 3.871757 5.254285 5.699408 4.413445 2.748745 18 H 1.098876 2.518080 4.796369 1.813046 2.068440 19 H 2.661894 4.920212 5.988148 2.197928 2.782957 16 17 18 19 16 S 0.000000 17 O 1.446459 0.000000 18 H 3.597225 4.575844 0.000000 19 H 2.525774 3.650421 3.728312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460704 0.8458752 0.7070838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8082330372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 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) = -0.559018501007E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002334272 0.001911228 0.000706468 2 6 0.000483177 0.000678322 0.002422902 3 6 0.001598139 -0.003919500 -0.007067436 4 6 0.003654086 -0.004383602 -0.007850265 5 6 0.002696446 0.001038540 0.003249838 6 6 -0.000534805 -0.000789084 0.002720727 7 1 0.000928348 -0.000231569 -0.001550362 8 1 -0.000004092 0.000009949 0.000079111 9 1 -0.000184428 -0.000005433 0.000132994 10 6 0.015976226 -0.000772468 -0.020753165 11 6 0.022300469 -0.012369869 -0.016223855 12 1 0.000156583 0.000045965 0.000237720 13 1 0.000082351 0.000253850 0.000125807 14 1 -0.001221295 0.000603661 -0.000329894 15 8 -0.024453720 0.020312202 0.010553357 16 16 -0.013416954 -0.006312279 0.032488167 17 8 -0.006233722 0.005255389 0.002296297 18 1 0.000786682 -0.000624506 -0.001057089 19 1 -0.000279220 -0.000700799 -0.000181322 ------------------------------------------------------------------- Cartesian Forces: Max 0.032488167 RMS 0.008668142 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 = 0.000007039 at pt 29 Maximum DWI gradient std dev = 0.003415415 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 = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 3.45363 # 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 -2.573676 -1.141202 -0.213728 2 6 0 -1.458478 -1.376878 0.581228 3 6 0 -0.545422 -0.334536 0.846163 4 6 0 -0.797242 0.952798 0.327082 5 6 0 -1.946721 1.187390 -0.451518 6 6 0 -2.823406 0.143187 -0.730065 7 1 0 0.940921 -1.625065 1.762015 8 1 0 -3.255472 -1.957213 -0.452064 9 1 0 -1.259499 -2.375754 0.965484 10 6 0 0.793580 -0.608096 1.390225 11 6 0 0.347619 1.902448 0.380465 12 1 0 -2.127931 2.178956 -0.863517 13 1 0 -3.695560 0.310086 -1.358954 14 1 0 0.719369 2.119723 1.396155 15 8 0 1.516841 1.276104 -0.326747 16 16 0 1.977841 -0.284033 -0.178973 17 8 0 1.746745 -1.351736 -1.129314 18 1 0 0.204950 2.837497 -0.183753 19 1 0 1.139126 0.088962 2.161309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389663 0.000000 3 C 2.426498 1.410794 0.000000 4 C 2.798756 2.434998 1.410705 0.000000 5 C 2.423213 2.807208 2.442105 1.408032 0.000000 6 C 1.406636 2.427574 2.811037 2.424535 1.391591 7 H 4.060797 2.685697 2.171051 3.424270 4.598707 8 H 1.089735 2.152595 3.415091 3.888204 3.406077 9 H 2.154465 1.088577 2.165805 3.420599 3.895660 10 C 3.767663 2.513418 1.470974 2.469287 3.758329 11 C 4.260380 3.749169 2.453262 1.488418 2.543128 12 H 3.412384 3.896076 3.427095 2.166038 1.088936 13 H 2.162499 3.408033 3.898904 3.414095 2.156743 14 H 4.906068 4.199207 2.815240 2.191972 3.375082 15 O 4.752733 4.088429 2.867544 2.426313 3.466943 16 S 4.631657 3.685173 2.724024 3.080085 4.200185 17 O 4.421387 3.633186 3.192371 3.728784 4.533019 18 H 4.853010 4.594904 3.418417 2.194864 2.724745 19 H 4.575916 3.375336 2.178683 2.803591 4.189972 6 7 8 9 10 6 C 0.000000 7 H 4.848436 0.000000 8 H 2.162324 4.756278 0.000000 9 H 3.415517 2.457609 2.483652 0.000000 10 C 4.259418 1.092778 4.648545 2.742290 0.000000 11 C 3.792581 3.834584 5.345311 4.607394 2.742503 12 H 2.155423 5.548139 4.306801 4.984455 4.624093 13 H 1.088122 5.914576 2.481284 4.307103 5.343540 14 H 4.580258 3.769134 5.986375 4.930589 2.728834 15 O 4.503766 3.620966 5.765848 4.765919 2.649775 16 S 4.851617 2.577015 5.501060 4.020627 1.992454 17 O 4.824984 3.013942 5.084037 3.804509 2.794566 18 H 4.090073 4.923629 5.919100 5.535642 3.833536 19 H 4.905573 1.771048 5.507181 3.641184 1.095382 11 12 13 14 15 11 C 0.000000 12 H 2.784294 0.000000 13 H 4.680651 2.489095 0.000000 14 H 1.103192 3.635484 5.509720 0.000000 15 O 1.503175 3.793102 5.400719 2.077509 0.000000 16 S 2.784114 4.836556 5.825187 3.137327 1.633520 17 O 3.850545 5.248766 5.695004 4.414127 2.757266 18 H 1.101369 2.517556 4.794046 1.809955 2.044371 19 H 2.662070 4.918466 5.984591 2.210349 2.782516 16 17 18 19 16 S 0.000000 17 O 1.447944 0.000000 18 H 3.589863 4.562991 0.000000 19 H 2.513859 3.643214 3.731815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535135 0.8488368 0.7081696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1366278347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 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) = -0.598158354340E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-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 -0.002062288 0.001556657 0.001213074 2 6 0.000182390 0.000151767 0.001974217 3 6 0.002556792 -0.003909560 -0.006993895 4 6 0.003939677 -0.003970303 -0.007454301 5 6 0.002131704 0.000827441 0.002567327 6 6 -0.000512500 -0.000158516 0.002716675 7 1 0.000855890 -0.000298796 -0.001460441 8 1 -0.000067172 0.000044727 0.000132317 9 1 -0.000212162 -0.000020423 0.000172154 10 6 0.013258162 -0.001465554 -0.018218889 11 6 0.013897448 -0.007679259 -0.011834636 12 1 0.000110756 0.000065922 0.000260123 13 1 0.000036439 0.000240790 0.000179389 14 1 -0.000944708 0.000470715 -0.000384075 15 8 -0.015777333 0.014720104 0.005674345 16 16 -0.011282759 -0.005389697 0.030220191 17 8 -0.006360166 0.005887562 0.002366504 18 1 0.000379658 -0.000378358 -0.000835559 19 1 -0.000129829 -0.000695218 -0.000294520 ------------------------------------------------------------------- Cartesian Forces: Max 0.030220191 RMS 0.006940085 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 = 0.000005860 at pt 33 Maximum DWI gradient std dev = 0.004428851 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 = 0.26515 NET REACTION COORDINATE UP TO THIS POINT = 3.71878 # 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 -2.575689 -1.139744 -0.212201 2 6 0 -1.458401 -1.376983 0.582994 3 6 0 -0.542422 -0.338517 0.838906 4 6 0 -0.793198 0.948837 0.319675 5 6 0 -1.944830 1.188104 -0.449263 6 6 0 -2.823966 0.143291 -0.727259 7 1 0 0.950613 -1.629150 1.744871 8 1 0 -3.256799 -1.956400 -0.449967 9 1 0 -1.262232 -2.376113 0.967846 10 6 0 0.805777 -0.610064 1.372953 11 6 0 0.358059 1.896839 0.370210 12 1 0 -2.126917 2.179883 -0.860196 13 1 0 -3.695541 0.312925 -1.356337 14 1 0 0.709699 2.125144 1.392317 15 8 0 1.507772 1.285478 -0.324089 16 16 0 1.974017 -0.285919 -0.167789 17 8 0 1.741728 -1.346939 -1.127501 18 1 0 0.207410 2.834000 -0.192649 19 1 0 1.138317 0.080742 2.157927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391744 0.000000 3 C 2.425071 1.408162 0.000000 4 C 2.796844 2.433366 1.410592 0.000000 5 C 2.423440 2.807461 2.440635 1.405265 0.000000 6 C 1.404672 2.427501 2.808995 2.422601 1.393484 7 H 4.062567 2.686427 2.171556 3.423167 4.597252 8 H 1.089666 2.153362 3.412709 3.886140 3.407224 9 H 2.155526 1.088511 2.164844 3.419856 3.895868 10 C 3.771948 2.517678 1.475325 2.469066 3.757621 11 C 4.262267 3.750029 2.455069 1.492198 2.545022 12 H 3.411923 3.896281 3.426356 2.164804 1.088874 13 H 2.161796 3.409045 3.896874 3.411303 2.157246 14 H 4.901811 4.197685 2.818457 2.189283 3.363924 15 O 4.750671 4.087747 2.862379 2.412929 3.456242 16 S 4.629343 3.679074 2.710842 3.069157 4.196347 17 O 4.418235 3.628708 3.178210 3.713591 4.525170 18 H 4.851460 4.594445 3.419242 2.194887 2.721573 19 H 4.571754 3.368727 2.177263 2.804195 4.186822 6 7 8 9 10 6 C 0.000000 7 H 4.847722 0.000000 8 H 2.161698 4.756755 0.000000 9 H 3.414644 2.461382 2.482872 0.000000 10 C 4.260688 1.094457 4.651901 2.749491 0.000000 11 C 3.795346 3.830589 5.346714 4.608757 2.736879 12 H 2.156677 5.546737 4.307408 4.984629 4.622927 13 H 1.088190 5.914041 2.482708 4.307406 5.344417 14 H 4.572432 3.778499 5.982151 4.932546 2.736963 15 O 4.497899 3.617468 5.764266 4.769620 2.639285 16 S 4.849522 2.551449 5.498324 4.016452 1.960545 17 O 4.819392 2.992662 5.080922 3.804400 2.769704 18 H 4.088394 4.921995 5.917338 5.536414 3.830238 19 H 4.901825 1.769061 5.501645 3.635253 1.097260 11 12 13 14 15 11 C 0.000000 12 H 2.787314 0.000000 13 H 4.682031 2.488426 0.000000 14 H 1.104752 3.622597 5.499580 0.000000 15 O 1.475688 3.781315 5.393131 2.070751 0.000000 16 S 2.768609 4.835005 5.823671 3.137779 1.646542 17 O 3.831420 5.241788 5.689588 4.412475 2.762214 18 H 1.103528 2.514473 4.789886 1.807453 2.026361 19 H 2.665135 4.917033 5.980814 2.224736 2.783575 16 17 18 19 16 S 0.000000 17 O 1.449403 0.000000 18 H 3.585444 4.550641 0.000000 19 H 2.498357 3.632687 3.737943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615140 0.8519056 0.7091404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4623850094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.627963144080E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001795781 0.001228061 0.001689841 2 6 -0.000025096 -0.000333744 0.001408035 3 6 0.003151864 -0.003717823 -0.006830267 4 6 0.003770990 -0.003553282 -0.006706969 5 6 0.001503419 0.000539229 0.001776451 6 6 -0.000574745 0.000337051 0.002632420 7 1 0.000694466 -0.000369390 -0.001275082 8 1 -0.000141481 0.000083613 0.000203679 9 1 -0.000222959 -0.000029761 0.000201300 10 6 0.009976665 -0.002210915 -0.014601966 11 6 0.006387938 -0.003230182 -0.007764917 12 1 0.000057373 0.000077662 0.000272779 13 1 -0.000028486 0.000213793 0.000240029 14 1 -0.000675397 0.000366192 -0.000367173 15 8 -0.007620792 0.009375319 0.001291913 16 16 -0.008062964 -0.004230778 0.026524104 17 8 -0.006387140 0.006311271 0.002234854 18 1 0.000037315 -0.000167734 -0.000623645 19 1 -0.000045188 -0.000688581 -0.000305386 ------------------------------------------------------------------- Cartesian Forces: Max 0.026524104 RMS 0.005328150 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 = 0.000003904 at pt 33 Maximum DWI gradient std dev = 0.004973194 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 3.98329 # 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 -2.578080 -1.138217 -0.209574 2 6 0 -1.458508 -1.377733 0.584501 3 6 0 -0.537952 -0.343453 0.829582 4 6 0 -0.788281 0.944187 0.310991 5 6 0 -1.943165 1.188638 -0.447351 6 6 0 -2.824896 0.143946 -0.723676 7 1 0 0.960170 -1.635627 1.725748 8 1 0 -3.259835 -1.954709 -0.445862 9 1 0 -1.265868 -2.376732 0.971264 10 6 0 0.817316 -0.613699 1.355509 11 6 0 0.363438 1.894514 0.361297 12 1 0 -2.126448 2.181198 -0.855752 13 1 0 -3.696708 0.316170 -1.351834 14 1 0 0.700729 2.130863 1.387322 15 8 0 1.502945 1.293142 -0.324269 16 16 0 1.970822 -0.287767 -0.155097 17 8 0 1.735062 -1.340235 -1.125357 18 1 0 0.206223 2.832257 -0.201581 19 1 0 1.137817 0.069906 2.154268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393328 0.000000 3 C 2.423554 1.406137 0.000000 4 C 2.794776 2.432143 1.410539 0.000000 5 C 2.423615 2.808179 2.439771 1.403066 0.000000 6 C 1.403268 2.427725 2.807184 2.420480 1.394700 7 H 4.063508 2.686812 2.171911 3.422581 4.596540 8 H 1.089624 2.153910 3.410505 3.883941 3.407969 9 H 2.156431 1.088437 2.164291 3.419437 3.896544 10 C 3.775356 2.521423 1.478642 2.469002 3.757523 11 C 4.263317 3.751920 2.457701 1.494024 2.544128 12 H 3.411750 3.896981 3.426009 2.163834 1.088835 13 H 2.161326 3.410020 3.895050 3.408568 2.157360 14 H 4.897708 4.197269 2.822702 2.187199 3.353205 15 O 4.751781 4.090188 2.859210 2.403132 3.449890 16 S 4.628039 3.673600 2.695671 3.057385 4.193385 17 O 4.413917 3.622693 3.159423 3.694447 4.514891 18 H 4.849441 4.594918 3.420853 2.194671 2.716939 19 H 4.566749 3.361655 2.175743 2.805689 4.184785 6 7 8 9 10 6 C 0.000000 7 H 4.846987 0.000000 8 H 2.161181 4.756694 0.000000 9 H 3.414265 2.464494 2.482388 0.000000 10 C 4.261777 1.096276 4.654718 2.756009 0.000000 11 C 3.795672 3.831412 5.347534 4.611967 2.735982 12 H 2.157701 5.546126 4.307935 4.985309 4.622432 13 H 1.088255 5.913335 2.483654 4.307840 5.345163 14 H 4.564448 3.790553 5.978171 4.935486 2.747222 15 O 4.495597 3.615918 5.766055 4.776265 2.632069 16 S 4.848564 2.525019 5.497546 4.013556 1.928403 17 O 4.812209 2.969261 5.078217 3.804698 2.743138 18 H 4.085008 4.923924 5.915089 5.538609 3.830481 19 H 4.898075 1.767493 5.495369 3.628117 1.099114 11 12 13 14 15 11 C 0.000000 12 H 2.786203 0.000000 13 H 4.680894 2.488000 0.000000 14 H 1.105601 3.609272 5.489402 0.000000 15 O 1.459495 3.774071 5.389504 2.067577 0.000000 16 S 2.759112 4.834701 5.823901 3.137191 1.657348 17 O 3.815114 5.233014 5.683229 4.408165 2.762299 18 H 1.104948 2.508620 4.783999 1.805852 2.016287 19 H 2.672752 4.916625 5.977125 2.242052 2.787969 16 17 18 19 16 S 0.000000 17 O 1.450750 0.000000 18 H 3.584762 4.538766 0.000000 19 H 2.480925 3.619549 3.748130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696454 0.8548002 0.7098497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7522318962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000096 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650202065273E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.001633900 0.000951693 0.002034508 2 6 -0.000108692 -0.000692069 0.000770407 3 6 0.003169143 -0.003355812 -0.006429636 4 6 0.003250785 -0.003052108 -0.005739759 5 6 0.000924378 0.000230649 0.001020225 6 6 -0.000760798 0.000574473 0.002477121 7 1 0.000457875 -0.000424252 -0.001008084 8 1 -0.000214972 0.000114936 0.000284015 9 1 -0.000208632 -0.000034104 0.000199125 10 6 0.006494356 -0.002862375 -0.010198327 11 6 0.001913090 -0.000485176 -0.005188321 12 1 0.000007466 0.000072580 0.000259228 13 1 -0.000103821 0.000175655 0.000296433 14 1 -0.000454302 0.000297084 -0.000327280 15 8 -0.002199342 0.005615177 -0.001246703 16 16 -0.004085069 -0.002828811 0.021624583 17 8 -0.006244623 0.006430010 0.001846378 18 1 -0.000144938 -0.000051990 -0.000475693 19 1 -0.000058004 -0.000675560 -0.000198217 ------------------------------------------------------------------- Cartesian Forces: Max 0.021624583 RMS 0.004051038 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 = 0.000002041 at pt 33 Maximum DWI gradient std dev = 0.004031485 at pt 35 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 = 0.26429 NET REACTION COORDINATE UP TO THIS POINT = 4.24759 # 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 -2.581099 -1.136673 -0.205670 2 6 0 -1.458741 -1.379230 0.585314 3 6 0 -0.532547 -0.349157 0.818397 4 6 0 -0.782875 0.939050 0.301332 5 6 0 -1.941893 1.188807 -0.446074 6 6 0 -2.826566 0.145000 -0.719263 7 1 0 0.967318 -1.644943 1.706796 8 1 0 -3.265288 -1.952017 -0.438830 9 1 0 -1.270067 -2.377676 0.975219 10 6 0 0.826413 -0.619417 1.340669 11 6 0 0.365198 1.894641 0.352901 12 1 0 -2.126736 2.182631 -0.850613 13 1 0 -3.699834 0.319602 -1.344837 14 1 0 0.692777 2.136989 1.381006 15 8 0 1.501990 1.299251 -0.326633 16 16 0 1.969362 -0.289185 -0.141920 17 8 0 1.726644 -1.331436 -1.123223 18 1 0 0.202535 2.831558 -0.211208 19 1 0 1.135926 0.056092 2.152632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394338 0.000000 3 C 2.421871 1.404711 0.000000 4 C 2.792721 2.431432 1.410496 0.000000 5 C 2.423682 2.809272 2.439360 1.401542 0.000000 6 C 1.402397 2.428198 2.805550 2.418431 1.395282 7 H 4.062896 2.685905 2.172075 3.422795 4.596575 8 H 1.089616 2.154198 3.408467 3.881815 3.408255 9 H 2.157172 1.088356 2.164120 3.419379 3.897592 10 C 3.777547 2.523847 1.480737 2.469584 3.758410 11 C 4.263981 3.754863 2.461151 1.494618 2.541502 12 H 3.411771 3.898071 3.425929 2.163201 1.088809 13 H 2.161020 3.410867 3.893395 3.406206 2.157231 14 H 4.894147 4.198327 2.828228 2.185933 3.343465 15 O 4.756046 4.095343 2.857916 2.396809 3.447723 16 S 4.629146 3.670007 2.680551 3.046283 4.192241 17 O 4.408683 3.614977 3.136670 3.671804 4.502035 18 H 4.847217 4.596196 3.423066 2.194383 2.711525 19 H 4.560763 3.353943 2.174446 2.808687 4.184410 6 7 8 9 10 6 C 0.000000 7 H 4.845949 0.000000 8 H 2.160695 4.755308 0.000000 9 H 3.414360 2.465359 2.482262 0.000000 10 C 4.262853 1.098002 4.656657 2.760482 0.000000 11 C 3.794488 3.837217 5.348275 4.616715 2.740235 12 H 2.158461 5.546516 4.308269 4.986376 4.623233 13 H 1.088313 5.912208 2.483935 4.308334 5.346084 14 H 4.556855 3.805854 5.974785 4.939598 2.759939 15 O 4.496983 3.617871 5.771505 4.785281 2.630131 16 S 4.850028 2.501984 5.500429 4.012941 1.900909 17 O 4.803620 2.946840 5.076701 3.805043 2.718115 18 H 4.080584 4.929776 5.912715 5.541867 3.834941 19 H 4.894592 1.766556 5.488066 3.619162 1.100634 11 12 13 14 15 11 C 0.000000 12 H 2.782287 0.000000 13 H 4.678413 2.487925 0.000000 14 H 1.105911 3.596090 5.479794 0.000000 15 O 1.452085 3.771282 5.390308 2.067041 0.000000 16 S 2.754502 4.836335 5.827298 3.136127 1.666039 17 O 3.800006 5.222214 5.676416 4.401138 2.757814 18 H 1.105664 2.501090 4.777397 1.804968 2.012429 19 H 2.685761 4.917989 5.973801 2.263166 2.797535 16 17 18 19 16 S 0.000000 17 O 1.451948 0.000000 18 H 3.586853 4.526057 0.000000 19 H 2.465523 3.606301 3.763266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774283 0.8571265 0.7101797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9804514439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000072 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667054857990E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-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 -0.001640825 0.000715692 0.002174211 2 6 -0.000132255 -0.000872569 0.000153180 3 6 0.002644722 -0.002869509 -0.005662202 4 6 0.002625130 -0.002507510 -0.004802886 5 6 0.000510379 -0.000043298 0.000434355 6 6 -0.001035895 0.000571690 0.002309612 7 1 0.000215874 -0.000433911 -0.000725185 8 1 -0.000269584 0.000128481 0.000348517 9 1 -0.000170311 -0.000037611 0.000151626 10 6 0.003479777 -0.003193835 -0.005964294 11 6 0.000377359 0.000367167 -0.004065700 12 1 -0.000022790 0.000048395 0.000210307 13 1 -0.000169470 0.000139336 0.000336895 14 1 -0.000305998 0.000246161 -0.000302484 15 8 0.000382566 0.003480734 -0.001913118 16 16 -0.000323053 -0.001362118 0.016484094 17 8 -0.005853062 0.006298634 0.001281253 18 1 -0.000168514 -0.000030315 -0.000412774 19 1 -0.000144050 -0.000645614 -0.000035407 ------------------------------------------------------------------- Cartesian Forces: Max 0.016484094 RMS 0.003082042 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 = 0.000001046 at pt 33 Maximum DWI gradient std dev = 0.003710059 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 = 0.26447 NET REACTION COORDINATE UP TO THIS POINT = 4.51206 # 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 -2.585157 -1.135215 -0.200575 2 6 0 -1.459124 -1.381390 0.585039 3 6 0 -0.527171 -0.355262 0.806271 4 6 0 -0.777344 0.933673 0.290965 5 6 0 -1.941025 1.188439 -0.445595 6 6 0 -2.829385 0.146195 -0.713956 7 1 0 0.970601 -1.656636 1.689918 8 1 0 -3.273490 -1.948545 -0.428570 9 1 0 -1.274193 -2.379077 0.978441 10 6 0 0.832013 -0.626971 1.330402 11 6 0 0.365736 1.895438 0.343894 12 1 0 -2.127585 2.183660 -0.845832 13 1 0 -3.705425 0.323159 -1.335057 14 1 0 0.685715 2.143387 1.373154 15 8 0 1.503853 1.304168 -0.329854 16 16 0 1.970356 -0.289798 -0.129267 17 8 0 1.716792 -1.320525 -1.121543 18 1 0 0.198439 2.830522 -0.222643 19 1 0 1.130998 0.039704 2.154806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394899 0.000000 3 C 2.420200 1.403716 0.000000 4 C 2.791074 2.431218 1.410490 0.000000 5 C 2.423697 2.810420 2.439091 1.400564 0.000000 6 C 1.401863 2.428688 2.804058 2.416787 1.395520 7 H 4.060696 2.683296 2.172032 3.423753 4.597003 8 H 1.089629 2.154296 3.406707 3.880162 3.408287 9 H 2.157753 1.088276 2.164142 3.419619 3.898681 10 C 3.778789 2.524682 1.481863 2.471046 3.760268 11 C 4.264864 3.758439 2.465102 1.494799 2.538559 12 H 3.411840 3.899207 3.425915 2.162851 1.088787 13 H 2.160765 3.411470 3.891895 3.404458 2.157073 14 H 4.891263 4.200656 2.834731 2.185196 3.334596 15 O 4.763118 4.102253 2.858241 2.393019 3.448764 16 S 4.633844 3.669214 2.667800 3.036994 4.193346 17 O 4.403326 3.605907 3.111842 3.646547 4.486806 18 H 4.845200 4.597833 3.425550 2.194079 2.706187 19 H 4.553906 3.345505 2.173492 2.813335 4.185571 6 7 8 9 10 6 C 0.000000 7 H 4.844451 0.000000 8 H 2.160234 4.752421 0.000000 9 H 3.414650 2.463172 2.482383 0.000000 10 C 4.264156 1.099395 4.657863 2.762219 0.000000 11 C 3.793111 3.846410 5.349473 4.622066 2.748301 12 H 2.158975 5.547671 4.308401 4.987466 4.625458 13 H 1.088360 5.910607 2.483732 4.308740 5.347501 14 H 4.549806 3.823830 5.972053 4.944666 2.774548 15 O 4.501709 3.623561 5.780388 4.795358 2.633840 16 S 4.854840 2.485395 5.508079 4.014872 1.881526 17 O 4.794280 2.928153 5.077158 3.804793 2.697384 18 H 4.076116 4.938493 5.910683 5.545374 3.842866 19 H 4.891398 1.766187 5.479642 3.608224 1.101585 11 12 13 14 15 11 C 0.000000 12 H 2.777619 0.000000 13 H 4.676033 2.488048 0.000000 14 H 1.106003 3.583320 5.470809 0.000000 15 O 1.448740 3.771880 5.395312 2.067335 0.000000 16 S 2.752080 4.839895 5.834735 3.134958 1.672898 17 O 3.783553 5.209084 5.669896 4.391505 2.749750 18 H 1.106044 2.493429 4.771215 1.804483 2.011307 19 H 2.703475 4.921254 5.970802 2.287956 2.812725 16 17 18 19 16 S 0.000000 17 O 1.453032 0.000000 18 H 3.589541 4.510499 0.000000 19 H 2.455622 3.595530 3.782935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848336 0.8585587 0.7100858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1419314906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000343 -0.000172 -0.000073 Rot= 1.000000 -0.000029 -0.000078 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) = -0.680200535030E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763006 0.000507309 0.002130411 2 6 -0.000189571 -0.000899363 -0.000339793 3 6 0.001896535 -0.002352093 -0.004608243 4 6 0.002056292 -0.002048117 -0.004030078 5 6 0.000265234 -0.000273630 0.000025857 6 6 -0.001317633 0.000469709 0.002179648 7 1 0.000046242 -0.000387599 -0.000496466 8 1 -0.000294061 0.000125718 0.000374940 9 1 -0.000122278 -0.000045188 0.000072788 10 6 0.001444759 -0.003071005 -0.002904592 11 6 0.000180319 0.000248799 -0.003586123 12 1 -0.000027160 0.000014628 0.000135938 13 1 -0.000211544 0.000115897 0.000358237 14 1 -0.000219153 0.000198473 -0.000287715 15 8 0.001538670 0.002184815 -0.001632863 16 16 0.002251595 -0.000194226 0.012210227 17 8 -0.005191998 0.006048873 0.000708986 18 1 -0.000116155 -0.000057668 -0.000396311 19 1 -0.000227087 -0.000585331 0.000085150 ------------------------------------------------------------------- Cartesian Forces: Max 0.012210227 RMS 0.002418226 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 = 0.000000394 at pt 33 Maximum DWI gradient std dev = 0.003714974 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 = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.77657 # 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 -2.590477 -1.133961 -0.194650 2 6 0 -1.459807 -1.383960 0.583592 3 6 0 -0.522684 -0.361315 0.794566 4 6 0 -0.772062 0.928231 0.280289 5 6 0 -1.940490 1.187409 -0.445981 6 6 0 -2.833559 0.147359 -0.707799 7 1 0 0.970525 -1.669094 1.675946 8 1 0 -3.284000 -1.944752 -0.415909 9 1 0 -1.277682 -2.381057 0.979616 10 6 0 0.834421 -0.635261 1.324560 11 6 0 0.366384 1.895638 0.334001 12 1 0 -2.128424 2.183776 -0.842660 13 1 0 -3.713419 0.326921 -1.322788 14 1 0 0.679280 2.149616 1.364026 15 8 0 1.507947 1.307878 -0.332793 16 16 0 1.973569 -0.289569 -0.117721 17 8 0 1.706421 -1.307841 -1.120653 18 1 0 0.195442 2.828146 -0.236235 19 1 0 1.123102 0.022436 2.160290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395198 0.000000 3 C 2.418946 1.403036 0.000000 4 C 2.790133 2.431299 1.410532 0.000000 5 C 2.423719 2.811231 2.438786 1.399952 0.000000 6 C 1.401497 2.428956 2.802854 2.415750 1.395645 7 H 4.057861 2.679748 2.171817 3.424992 4.597412 8 H 1.089638 2.154338 3.405494 3.879247 3.408278 9 H 2.158143 1.088212 2.164168 3.419956 3.899435 10 C 3.779766 2.524493 1.482456 2.473014 3.762589 11 C 4.266260 3.762052 2.469089 1.494932 2.536066 12 H 3.411860 3.899998 3.425842 2.162666 1.088770 13 H 2.160525 3.411769 3.890713 3.403382 2.156967 14 H 4.889035 4.203680 2.841439 2.184642 3.326434 15 O 4.772708 4.110148 2.860175 2.391326 3.452396 16 S 4.642137 3.671185 2.658701 3.029841 4.196318 17 O 4.398983 3.596560 3.087537 3.620157 4.470058 18 H 4.843694 4.599326 3.427961 2.193749 2.701521 19 H 4.546831 3.336966 2.172805 2.818957 4.187530 6 7 8 9 10 6 C 0.000000 7 H 4.842809 0.000000 8 H 2.159867 4.748982 0.000000 9 H 3.414822 2.458903 2.482572 0.000000 10 C 4.265801 1.100366 4.658905 2.761841 0.000000 11 C 3.792290 3.856568 5.351287 4.627082 2.757847 12 H 2.159258 5.549006 4.308389 4.988201 4.628419 13 H 1.088397 5.908960 2.483410 4.308946 5.349495 14 H 4.543295 3.842481 5.969892 4.950198 2.789474 15 O 4.509557 3.631283 5.792173 4.805245 2.641258 16 S 4.862878 2.475162 5.520017 4.018595 1.870116 17 O 4.785339 2.914278 5.080022 3.803655 2.681756 18 H 4.072326 4.947965 5.909260 5.548349 3.852216 19 H 4.888426 1.766109 5.470757 3.596461 1.101974 11 12 13 14 15 11 C 0.000000 12 H 2.773377 0.000000 13 H 4.674464 2.488100 0.000000 14 H 1.106056 3.571251 5.462324 0.000000 15 O 1.446804 3.774964 5.404167 2.067464 0.000000 16 S 2.749950 4.844514 5.845860 3.133749 1.677765 17 O 3.764837 5.193718 5.664624 4.379802 2.738997 18 H 1.106328 2.486627 4.766122 1.804256 2.010773 19 H 2.723388 4.925599 5.967954 2.314284 2.831242 16 17 18 19 16 S 0.000000 17 O 1.454002 0.000000 18 H 3.591090 4.491286 0.000000 19 H 2.451525 3.588104 3.804720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921812 0.8589685 0.7095942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2462189074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 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) = -0.690959844517E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001878015 0.000348772 0.001990417 2 6 -0.000291054 -0.000840216 -0.000632504 3 6 0.001234555 -0.001904625 -0.003561682 4 6 0.001594304 -0.001728321 -0.003423125 5 6 0.000129447 -0.000455537 -0.000253915 6 6 -0.001537972 0.000376816 0.002083493 7 1 -0.000030668 -0.000309802 -0.000342399 8 1 -0.000291160 0.000114185 0.000364871 9 1 -0.000082764 -0.000055633 -0.000002807 10 6 0.000390290 -0.002609062 -0.001275912 11 6 0.000275073 -0.000081624 -0.003264315 12 1 -0.000014762 -0.000015888 0.000058261 13 1 -0.000230620 0.000104331 0.000363981 14 1 -0.000172685 0.000156516 -0.000272188 15 8 0.002159880 0.001323047 -0.001071931 16 16 0.003412288 0.000421168 0.009261096 17 8 -0.004351192 0.005740420 0.000238231 18 1 -0.000057439 -0.000092646 -0.000386055 19 1 -0.000257505 -0.000491901 0.000126482 ------------------------------------------------------------------- Cartesian Forces: Max 0.009261096 RMS 0.002003122 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 = 0.000000084 at pt 32 Maximum DWI gradient std dev = 0.003854638 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 = 0.26489 NET REACTION COORDINATE UP TO THIS POINT = 5.04146 # 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 -2.596955 -1.132922 -0.188232 2 6 0 -1.460927 -1.386699 0.581279 3 6 0 -0.519361 -0.367081 0.784025 4 6 0 -0.767246 0.922766 0.269604 5 6 0 -1.940204 1.185715 -0.447202 6 6 0 -2.839024 0.148465 -0.700907 7 1 0 0.968717 -1.680697 1.664669 8 1 0 -3.295986 -1.940981 -0.401995 9 1 0 -1.280478 -2.383608 0.978443 10 6 0 0.834805 -0.643155 1.321456 11 6 0 0.367432 1.894868 0.323458 12 1 0 -2.128769 2.182797 -0.841766 13 1 0 -3.723382 0.330975 -1.308579 14 1 0 0.673057 2.155471 1.354094 15 8 0 1.513921 1.310476 -0.334754 16 16 0 1.978139 -0.288841 -0.107239 17 8 0 1.696503 -1.293892 -1.120691 18 1 0 0.193886 2.824212 -0.251629 19 1 0 1.113574 0.006231 2.167070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395389 0.000000 3 C 2.418304 1.402595 0.000000 4 C 2.789857 2.431453 1.410597 0.000000 5 C 2.423730 2.811547 2.438420 1.399565 0.000000 6 C 1.401209 2.428968 2.802079 2.415305 1.395755 7 H 4.055529 2.676440 2.171519 3.426046 4.597622 8 H 1.089632 2.154414 3.404916 3.878997 3.408287 9 H 2.158346 1.088176 2.164134 3.420229 3.899714 10 C 3.781006 2.524104 1.482840 2.474888 3.764783 11 C 4.268130 3.765375 2.472840 1.495118 2.534166 12 H 3.411788 3.900304 3.425678 2.162537 1.088765 13 H 2.160326 3.411843 3.889990 3.402884 2.156913 14 H 4.887256 4.206910 2.847825 2.184068 3.318769 15 O 4.784451 4.118688 2.863582 2.391504 3.458206 16 S 4.653012 3.675122 2.652919 3.024425 4.200394 17 O 4.396495 3.588130 3.065448 3.593960 4.452828 18 H 4.842698 4.600426 3.430110 2.193389 2.697640 19 H 4.540170 3.329120 2.172246 2.824518 4.189411 6 7 8 9 10 6 C 0.000000 7 H 4.841557 0.000000 8 H 2.159618 4.746212 0.000000 9 H 3.414774 2.454356 2.482700 0.000000 10 C 4.267743 1.101009 4.660265 2.760662 0.000000 11 C 3.792177 3.865883 5.353564 4.631411 2.766947 12 H 2.159354 5.550064 4.308287 4.988468 4.631231 13 H 1.088423 5.907860 2.483213 4.308969 5.351923 14 H 4.537159 3.860058 5.968087 4.955869 2.803485 15 O 4.520229 3.638964 5.806178 4.814500 2.649699 16 S 4.873268 2.468978 5.534695 4.023100 1.863846 17 O 4.777825 2.904741 5.085292 3.802139 2.670218 18 H 4.069400 4.956487 5.908374 5.550515 3.861089 19 H 4.885546 1.766102 5.462229 3.585477 1.102033 11 12 13 14 15 11 C 0.000000 12 H 2.769778 0.000000 13 H 4.673764 2.487961 0.000000 14 H 1.106134 3.559885 5.454107 0.000000 15 O 1.445404 3.779840 5.416373 2.067190 0.000000 16 S 2.747447 4.849250 5.859585 3.132634 1.680797 17 O 3.744353 5.176665 5.661328 4.366933 2.726493 18 H 1.106582 2.480806 4.762180 1.804209 2.010174 19 H 2.742733 4.929841 5.965043 2.339705 2.849642 16 17 18 19 16 S 0.000000 17 O 1.454831 0.000000 18 H 3.591032 4.468994 0.000000 19 H 2.450923 3.583225 3.825827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998310 0.8584824 0.7087780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3111301039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000015 -0.000076 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) = -0.700160228826E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001912181 0.000251228 0.001836237 2 6 -0.000392170 -0.000751158 -0.000732876 3 6 0.000760424 -0.001562305 -0.002743397 4 6 0.001237444 -0.001505316 -0.002953898 5 6 0.000047183 -0.000575328 -0.000440600 6 6 -0.001661841 0.000318112 0.001992952 7 1 -0.000050436 -0.000232925 -0.000240017 8 1 -0.000273123 0.000100169 0.000337586 9 1 -0.000059057 -0.000061902 -0.000051599 10 6 -0.000061651 -0.002051495 -0.000592661 11 6 0.000342794 -0.000330984 -0.002971565 12 1 0.000000266 -0.000037795 -0.000005000 13 1 -0.000233218 0.000097566 0.000358907 14 1 -0.000151523 0.000126683 -0.000255096 15 8 0.002495330 0.000794043 -0.000482996 16 16 0.003636063 0.000557098 0.007327821 17 8 -0.003461560 0.005366514 -0.000130439 18 1 -0.000016757 -0.000117751 -0.000369944 19 1 -0.000245986 -0.000384452 0.000116584 ------------------------------------------------------------------- Cartesian Forces: Max 0.007327821 RMS 0.001719391 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004223617 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 = 0.26527 NET REACTION COORDINATE UP TO THIS POINT = 5.30673 # 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 -2.604335 -1.132019 -0.181441 2 6 0 -1.462527 -1.389469 0.578538 3 6 0 -0.517062 -0.372543 0.774600 4 6 0 -0.762936 0.917274 0.258957 5 6 0 -1.940125 1.183464 -0.449166 6 6 0 -2.845565 0.149543 -0.693396 7 1 0 0.966336 -1.690676 1.655670 8 1 0 -3.308815 -1.937335 -0.387437 9 1 0 -1.282875 -2.386566 0.975552 10 6 0 0.834114 -0.650118 1.319599 11 6 0 0.368740 1.893279 0.312499 12 1 0 -2.128532 2.180827 -0.843130 13 1 0 -3.734841 0.335309 -1.292879 14 1 0 0.666526 2.161145 1.343692 15 8 0 1.521418 1.312287 -0.335356 16 16 0 1.983330 -0.288025 -0.097574 17 8 0 1.687681 -1.279125 -1.121699 18 1 0 0.193481 2.818942 -0.268435 19 1 0 1.103516 -0.007794 2.173532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395555 0.000000 3 C 2.418166 1.402313 0.000000 4 C 2.790036 2.431588 1.410662 0.000000 5 C 2.423699 2.811452 2.438005 1.399310 0.000000 6 C 1.400961 2.428821 2.801698 2.415312 1.395873 7 H 4.054228 2.674007 2.171228 3.426747 4.597666 8 H 1.089615 2.154541 3.404818 3.879190 3.408300 9 H 2.158420 1.088162 2.164056 3.420410 3.899604 10 C 3.782629 2.523959 1.483155 2.476337 3.766558 11 C 4.270314 3.768388 2.476314 1.495374 2.532751 12 H 3.411623 3.900220 3.425432 2.162410 1.088778 13 H 2.160183 3.411814 3.889681 3.402807 2.156901 14 H 4.885641 4.210128 2.853825 2.183398 3.311318 15 O 4.797933 4.127786 2.868110 2.393223 3.465809 16 S 4.665408 3.680250 2.649489 3.020238 4.205044 17 O 4.396263 3.581451 3.046101 3.568739 4.435946 18 H 4.842049 4.601135 3.431963 2.192993 2.694388 19 H 4.534086 3.322289 2.171711 2.829309 4.190631 6 7 8 9 10 6 C 0.000000 7 H 4.840982 0.000000 8 H 2.159461 4.744686 0.000000 9 H 3.414562 2.450668 2.482737 0.000000 10 C 4.269853 1.101448 4.662056 2.759576 0.000000 11 C 3.792650 3.873753 5.356111 4.635142 2.774832 12 H 2.159322 5.550743 4.308130 4.988368 4.633457 13 H 1.088439 5.907590 2.483190 4.308888 5.354573 14 H 4.531120 3.876047 5.966379 4.961589 2.816357 15 O 4.533289 3.645557 5.821848 4.823283 2.657498 16 S 4.885151 2.464868 5.550770 4.027850 1.860158 17 O 4.772301 2.898878 5.092873 3.801196 2.661609 18 H 4.067196 4.963481 5.907826 5.551976 3.868674 19 H 4.882548 1.766095 5.454389 3.576112 1.101980 11 12 13 14 15 11 C 0.000000 12 H 2.766682 0.000000 13 H 4.673744 2.487657 0.000000 14 H 1.106250 3.548933 5.445843 0.000000 15 O 1.444276 3.786071 5.431353 2.066543 0.000000 16 S 2.744658 4.853709 5.874928 3.132037 1.682528 17 O 3.722992 5.158716 5.660339 4.353891 2.713189 18 H 1.106820 2.475724 4.759163 1.804278 2.009454 19 H 2.759967 4.933198 5.961830 2.363025 2.865619 16 17 18 19 16 S 0.000000 17 O 1.455514 0.000000 18 H 3.589707 4.444642 0.000000 19 H 2.451637 3.579955 3.844710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078812 0.8573032 0.7076992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496177116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 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) = -0.708207758762E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001866497 0.000199448 0.001705339 2 6 -0.000467019 -0.000654748 -0.000701872 3 6 0.000449341 -0.001304057 -0.002179373 4 6 0.000966607 -0.001329105 -0.002597391 5 6 -0.000014567 -0.000631636 -0.000556773 6 6 -0.001686543 0.000281051 0.001888742 7 1 -0.000049679 -0.000171046 -0.000167361 8 1 -0.000249826 0.000087733 0.000308883 9 1 -0.000048114 -0.000060806 -0.000071359 10 6 -0.000239668 -0.001558699 -0.000346684 11 6 0.000343556 -0.000454399 -0.002691630 12 1 0.000009734 -0.000051426 -0.000047790 13 1 -0.000224288 0.000090810 0.000345948 14 1 -0.000145658 0.000109121 -0.000238536 15 8 0.002621301 0.000506723 0.000062447 16 16 0.003427056 0.000429821 0.005967376 17 8 -0.002614086 0.004928093 -0.000419472 18 1 0.000007078 -0.000131624 -0.000349371 19 1 -0.000218729 -0.000285256 0.000088879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967376 RMS 0.001497365 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004552873 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26544 NET REACTION COORDINATE UP TO THIS POINT = 5.57217 # 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 -2.612370 -1.131166 -0.174257 2 6 0 -1.464590 -1.392176 0.575754 3 6 0 -0.515548 -0.377729 0.765947 4 6 0 -0.759092 0.911775 0.248261 5 6 0 -1.940259 1.180809 -0.451767 6 6 0 -2.852909 0.150608 -0.685394 7 1 0 0.963814 -1.698943 1.648614 8 1 0 -3.322150 -1.933778 -0.372348 9 1 0 -1.285210 -2.389680 0.971857 10 6 0 0.832842 -0.656097 1.318170 11 6 0 0.370088 1.891168 0.301280 12 1 0 -2.127907 2.178087 -0.846378 13 1 0 -3.747349 0.339823 -1.276068 14 1 0 0.659215 2.166977 1.333006 15 8 0 1.530083 1.313643 -0.334364 16 16 0 1.988714 -0.287397 -0.088580 17 8 0 1.680330 -1.263926 -1.123677 18 1 0 0.193865 2.812642 -0.286412 19 1 0 1.093455 -0.019356 2.178920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395722 0.000000 3 C 2.418329 1.402126 0.000000 4 C 2.790478 2.431701 1.410721 0.000000 5 C 2.423628 2.811105 2.437554 1.399134 0.000000 6 C 1.400738 2.428602 2.801569 2.415607 1.396003 7 H 4.053927 2.672505 2.170995 3.427133 4.597631 8 H 1.089593 2.154706 3.404999 3.879638 3.408310 9 H 2.158423 1.088159 2.163961 3.420526 3.899255 10 C 3.784510 2.524122 1.483440 2.477333 3.767889 11 C 4.272669 3.771171 2.479549 1.495684 2.531679 12 H 3.411394 3.899901 3.425127 2.162276 1.088804 13 H 2.160087 3.411752 3.889633 3.402997 2.156919 14 H 4.883938 4.213259 2.859572 2.182613 3.303817 15 O 4.812758 4.137371 2.873331 2.396095 3.474867 16 S 4.678596 3.686080 2.647585 3.016937 4.210031 17 O 4.398442 3.577015 3.029506 3.544949 4.420052 18 H 4.841607 4.601554 3.433540 2.192555 2.691600 19 H 4.528433 3.316380 2.171132 2.833086 4.190982 6 7 8 9 10 6 C 0.000000 7 H 4.841055 0.000000 8 H 2.159363 4.744358 0.000000 9 H 3.414268 2.448107 2.482713 0.000000 10 C 4.271979 1.101760 4.664149 2.758874 0.000000 11 C 3.793519 3.880299 5.358788 4.638464 2.781504 12 H 2.159216 5.551134 4.307940 4.988047 4.635073 13 H 1.088449 5.908078 2.483297 4.308768 5.357245 14 H 4.524897 3.890723 5.964536 4.967327 2.828446 15 O 4.548240 3.650827 5.838780 4.831841 2.663999 16 S 4.897892 2.461854 5.567438 4.032703 1.857667 17 O 4.768989 2.896244 5.102745 3.801712 2.655242 18 H 4.065519 4.969059 5.907474 5.552933 3.874935 19 H 4.879239 1.766082 5.447160 3.568401 1.101929 11 12 13 14 15 11 C 0.000000 12 H 2.763951 0.000000 13 H 4.674183 2.487255 0.000000 14 H 1.106401 3.538063 5.437239 0.000000 15 O 1.443318 3.793457 5.448524 2.065602 0.000000 16 S 2.741913 4.857925 5.891175 3.132479 1.683473 17 O 3.701602 5.140721 5.661707 4.341550 2.699898 18 H 1.107045 2.471205 4.756829 1.804424 2.008675 19 H 2.774688 4.935419 5.958132 2.384153 2.878216 16 17 18 19 16 S 0.000000 17 O 1.456068 0.000000 18 H 3.587599 4.419162 0.000000 19 H 2.452528 3.577782 3.861002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162136 0.8555991 0.7063967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674640399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 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) = -0.715318001930E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-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=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-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 -0.001769994 0.000174482 0.001602866 2 6 -0.000514057 -0.000555984 -0.000599464 3 6 0.000252554 -0.001099681 -0.001802948 4 6 0.000760037 -0.001174607 -0.002323726 5 6 -0.000068845 -0.000638948 -0.000620817 6 6 -0.001633270 0.000251988 0.001764317 7 1 -0.000045337 -0.000125647 -0.000115362 8 1 -0.000225943 0.000078390 0.000284918 9 1 -0.000044555 -0.000054101 -0.000070196 10 6 -0.000308177 -0.001182074 -0.000273984 11 6 0.000298238 -0.000482676 -0.002427795 12 1 0.000012314 -0.000058540 -0.000072510 13 1 -0.000207727 0.000082617 0.000326551 14 1 -0.000147675 0.000099908 -0.000224209 15 8 0.002600794 0.000364111 0.000542670 16 16 0.003066090 0.000216294 0.004911911 17 8 -0.001855440 0.004447954 -0.000635362 18 1 0.000020633 -0.000137660 -0.000326934 19 1 -0.000189641 -0.000205824 0.000060075 ------------------------------------------------------------------- Cartesian Forces: Max 0.004911911 RMS 0.001311242 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005018211 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 = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 5.83767 # 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 -2.620871 -1.130298 -0.166618 2 6 0 -1.467086 -1.394738 0.573216 3 6 0 -0.514609 -0.382649 0.757749 4 6 0 -0.755666 0.906313 0.237422 5 6 0 -1.940636 1.177887 -0.454905 6 6 0 -2.860794 0.151651 -0.677049 7 1 0 0.961208 -1.705750 1.643115 8 1 0 -3.335828 -1.930235 -0.356621 9 1 0 -1.287730 -2.392702 0.968168 10 6 0 0.831212 -0.661256 1.316761 11 6 0 0.371292 1.888806 0.289900 12 1 0 -2.127166 2.174792 -0.851075 13 1 0 -3.760498 0.344377 -1.258529 14 1 0 0.650792 2.173266 1.322123 15 8 0 1.539604 1.314781 -0.331630 16 16 0 1.994070 -0.287084 -0.080223 17 8 0 1.674657 -1.248624 -1.126570 18 1 0 0.194785 2.805566 -0.305431 19 1 0 1.083614 -0.028693 2.183014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395888 0.000000 3 C 2.418630 1.401995 0.000000 4 C 2.791061 2.431813 1.410770 0.000000 5 C 2.423540 2.810637 2.437079 1.399008 0.000000 6 C 1.400534 2.428355 2.801555 2.416058 1.396137 7 H 4.054327 2.671708 2.170831 3.427317 4.597581 8 H 1.089571 2.154890 3.405308 3.880223 3.408320 9 H 2.158395 1.088158 2.163864 3.420611 3.898786 10 C 3.786461 2.524486 1.483695 2.477988 3.768871 11 C 4.275095 3.773800 2.482582 1.496022 2.530840 12 H 3.411135 3.899468 3.424786 2.162147 1.088836 13 H 2.160020 3.411679 3.889697 3.403331 2.156954 14 H 4.881973 4.216269 2.865201 2.181712 3.296074 15 O 4.828581 4.147340 2.878855 2.399777 3.485112 16 S 4.692137 3.692354 2.646658 3.014322 4.215262 17 O 4.403075 3.575076 3.015536 3.522882 4.405613 18 H 4.841303 4.601782 3.434867 2.192079 2.689183 19 H 4.522998 3.311132 2.170479 2.835932 4.190529 6 7 8 9 10 6 C 0.000000 7 H 4.841571 0.000000 8 H 2.159301 4.744878 0.000000 9 H 3.413943 2.446463 2.482670 0.000000 10 C 4.273992 1.101986 4.666341 2.758503 0.000000 11 C 3.794612 3.885875 5.361511 4.641521 2.787255 12 H 2.159072 5.551364 4.307736 4.987614 4.636236 13 H 1.088453 5.909067 2.483474 4.308639 5.359778 14 H 4.518280 3.904633 5.962385 4.973049 2.840263 15 O 4.564612 3.654828 5.856671 4.840323 2.669033 16 S 4.911048 2.459535 5.584277 4.037693 1.855750 17 O 4.767930 2.896399 5.114917 3.804284 2.650711 18 H 4.064226 4.973551 5.907255 5.553549 3.880129 19 H 4.875535 1.766067 5.440319 3.561974 1.101924 11 12 13 14 15 11 C 0.000000 12 H 2.761504 0.000000 13 H 4.674889 2.486807 0.000000 14 H 1.106581 3.527016 5.428083 0.000000 15 O 1.442483 3.801926 5.467349 2.064433 0.000000 16 S 2.739506 4.862060 5.907809 3.134372 1.683958 17 O 3.680845 5.123430 5.665331 4.330557 2.687232 18 H 1.107259 2.467198 4.755010 1.804627 2.007901 19 H 2.787129 4.936613 5.953891 2.403558 2.887263 16 17 18 19 16 S 0.000000 17 O 1.456512 0.000000 18 H 3.585056 4.393262 0.000000 19 H 2.453148 3.576438 3.874971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246520 0.8534922 0.7048963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3668794307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000100 -0.000075 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) = -0.721635717570E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-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 -0.001649271 0.000164032 0.001520947 2 6 -0.000540629 -0.000457017 -0.000466406 3 6 0.000128485 -0.000929874 -0.001542104 4 6 0.000599553 -0.001033717 -0.002102024 5 6 -0.000117032 -0.000616457 -0.000648537 6 6 -0.001530639 0.000224736 0.001621845 7 1 -0.000041988 -0.000094133 -0.000080606 8 1 -0.000203111 0.000071944 0.000265921 9 1 -0.000044465 -0.000044577 -0.000057259 10 6 -0.000331318 -0.000916793 -0.000270613 11 6 0.000232677 -0.000455962 -0.002184529 12 1 0.000010167 -0.000061082 -0.000084583 13 1 -0.000187055 0.000073334 0.000302012 14 1 -0.000152268 0.000094983 -0.000213022 15 8 0.002487373 0.000297905 0.000947415 16 16 0.002679145 0.000016212 0.004040041 17 8 -0.001205668 0.003954161 -0.000780098 18 1 0.000028885 -0.000139412 -0.000304005 19 1 -0.000162840 -0.000148284 0.000035606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040041 RMS 0.001152234 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005769363 at pt 72 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.10319 # 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 -2.629705 -1.129363 -0.158474 2 6 0 -1.469992 -1.397076 0.571134 3 6 0 -0.514098 -0.387294 0.749805 4 6 0 -0.752623 0.900937 0.226408 5 6 0 -1.941274 1.174802 -0.458495 6 6 0 -2.868999 0.152655 -0.668525 7 1 0 0.958469 -1.711477 1.638690 8 1 0 -3.349755 -1.926637 -0.340134 9 1 0 -1.290602 -2.395430 0.965081 10 6 0 0.829337 -0.665832 1.315138 11 6 0 0.372227 1.886386 0.278430 12 1 0 -2.126523 2.171109 -0.856855 13 1 0 -3.773934 0.348841 -1.240655 14 1 0 0.641087 2.180213 1.311072 15 8 0 1.549718 1.315848 -0.327084 16 16 0 1.999290 -0.287097 -0.072519 17 8 0 1.670752 -1.233501 -1.130268 18 1 0 0.196094 2.797889 -0.325402 19 1 0 1.074117 -0.036300 2.185835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396042 0.000000 3 C 2.418973 1.401898 0.000000 4 C 2.791718 2.431937 1.410807 0.000000 5 C 2.423454 2.810124 2.436588 1.398922 0.000000 6 C 1.400352 2.428094 2.801564 2.416583 1.396270 7 H 4.055077 2.671319 2.170722 3.427402 4.597532 8 H 1.089549 2.155076 3.405656 3.880881 3.408335 9 H 2.158356 1.088156 2.163773 3.420686 3.898268 10 C 3.788320 2.524911 1.483915 2.478446 3.769614 11 C 4.277526 3.776317 2.485435 1.496364 2.530158 12 H 3.410872 3.898991 3.424426 2.162035 1.088869 13 H 2.159969 3.411592 3.889776 3.403734 2.156996 14 H 4.879645 4.219142 2.870812 2.180704 3.287979 15 O 4.845107 4.157571 2.884392 2.404013 3.496310 16 S 4.705783 3.698954 2.646389 3.012276 4.220683 17 O 4.410120 3.575724 3.004049 3.502733 4.392941 18 H 4.841107 4.601886 3.435961 2.191571 2.687092 19 H 4.517618 3.306276 2.169748 2.838089 4.189490 6 7 8 9 10 6 C 0.000000 7 H 4.842287 0.000000 8 H 2.159264 4.745823 0.000000 9 H 3.413611 2.445375 2.482633 0.000000 10 C 4.275807 1.102150 4.668444 2.758295 0.000000 11 C 3.795799 3.890836 5.364226 4.644398 2.792406 12 H 2.158910 5.551522 4.307530 4.987133 4.637122 13 H 1.088453 5.910261 2.483680 4.308507 5.362066 14 H 4.511152 3.918331 5.959825 4.978718 2.852267 15 O 4.581992 3.657668 5.875262 4.848782 2.672620 16 S 4.924311 2.457723 5.601070 4.042904 1.854137 17 O 4.769064 2.898782 5.129351 3.809224 2.647686 18 H 4.063224 4.977274 5.907148 5.553933 3.884550 19 H 4.871471 1.766058 5.433648 3.556350 1.101971 11 12 13 14 15 11 C 0.000000 12 H 2.759292 0.000000 13 H 4.675716 2.486348 0.000000 14 H 1.106783 3.515630 5.418270 0.000000 15 O 1.441751 3.811414 5.487348 2.063079 0.000000 16 S 2.737613 4.866240 5.924447 3.137938 1.684146 17 O 3.661187 5.107389 5.671032 4.321319 2.675618 18 H 1.107463 2.463706 4.753593 1.804880 2.007174 19 H 2.797779 4.937076 5.949182 2.421911 2.892968 16 17 18 19 16 S 0.000000 17 O 1.456863 0.000000 18 H 3.582262 4.367439 0.000000 19 H 2.453367 3.575724 3.887141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330423 0.8510719 0.7032193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3490099713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727274689344E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-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 -0.001521691 0.000161571 0.001449697 2 6 -0.000554332 -0.000361370 -0.000326804 3 6 0.000048181 -0.000786155 -0.001346715 4 6 0.000472787 -0.000905801 -0.001908958 5 6 -0.000156135 -0.000579487 -0.000652386 6 6 -0.001402801 0.000198472 0.001468095 7 1 -0.000039796 -0.000073325 -0.000060129 8 1 -0.000181844 0.000067691 0.000250153 9 1 -0.000045746 -0.000034271 -0.000039359 10 6 -0.000332232 -0.000740271 -0.000297030 11 6 0.000165110 -0.000404405 -0.001963951 12 1 0.000006033 -0.000060788 -0.000089001 13 1 -0.000165104 0.000063874 0.000273976 14 1 -0.000156114 0.000091546 -0.000205097 15 8 0.002318672 0.000269949 0.001269828 16 16 0.002319321 -0.000129320 0.003302814 17 8 -0.000669867 0.003471333 -0.000860618 18 1 0.000034489 -0.000139318 -0.000281034 19 1 -0.000138933 -0.000109924 0.000016519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471333 RMS 0.001016515 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006828720 at pt 72 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.36874 # 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 -2.638776 -1.128324 -0.149814 2 6 0 -1.473299 -1.399126 0.569652 3 6 0 -0.513919 -0.391654 0.742026 4 6 0 -0.749937 0.895684 0.215250 5 6 0 -1.942168 1.171621 -0.462467 6 6 0 -2.877345 0.153608 -0.659980 7 1 0 0.955559 -1.716524 1.634804 8 1 0 -3.363859 -1.922925 -0.322834 9 1 0 -1.293935 -2.397722 0.962989 10 6 0 0.827294 -0.670062 1.313149 11 6 0 0.372828 1.884026 0.266926 12 1 0 -2.126087 2.167154 -0.863460 13 1 0 -3.787358 0.353122 -1.222826 14 1 0 0.630081 2.187917 1.299845 15 8 0 1.560194 1.316929 -0.320751 16 16 0 2.004331 -0.287382 -0.065498 17 8 0 1.668614 -1.218782 -1.134627 18 1 0 0.197706 2.789718 -0.346226 19 1 0 1.065063 -0.042754 2.187506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.419314 1.401828 0.000000 4 C 2.792418 2.432079 1.410829 0.000000 5 C 2.423378 2.809599 2.436088 1.398876 0.000000 6 C 1.400191 2.427822 2.801555 2.417140 1.396394 7 H 4.055871 2.671075 2.170645 3.427460 4.597471 8 H 1.089528 2.155252 3.406005 3.881582 3.408360 9 H 2.158309 1.088155 2.163691 3.420756 3.897735 10 C 3.789975 2.525282 1.484098 2.478831 3.770215 11 C 4.279917 3.778745 2.488124 1.496694 2.529574 12 H 3.410619 3.898499 3.424057 2.161952 1.088902 13 H 2.159926 3.411483 3.889824 3.404168 2.157038 14 H 4.876924 4.221879 2.876471 2.179601 3.279491 15 O 4.862082 4.167955 2.889757 2.408620 3.508239 16 S 4.719400 3.705846 2.646611 3.010724 4.226243 17 O 4.419463 3.578926 2.994899 3.484613 4.382188 18 H 4.840999 4.601902 3.436834 2.191038 2.685296 19 H 4.512200 3.301587 2.168946 2.839839 4.188138 6 7 8 9 10 6 C 0.000000 7 H 4.842993 0.000000 8 H 2.159248 4.746822 0.000000 9 H 3.413283 2.444502 2.482611 0.000000 10 C 4.277385 1.102269 4.670318 2.758086 0.000000 11 C 3.796989 3.895462 5.366891 4.647147 2.797228 12 H 2.158740 5.551650 4.307331 4.986631 4.637874 13 H 1.088451 5.911408 2.483894 4.308374 5.364055 14 H 4.503483 3.932275 5.956816 4.984315 2.864805 15 O 4.600016 3.659455 5.894316 4.857229 2.674864 16 S 4.937473 2.456297 5.617711 4.048441 1.852708 17 O 4.772262 2.902747 5.145931 3.816620 2.645849 18 H 4.062445 4.980465 5.907140 5.554149 3.888442 19 H 4.867167 1.766062 5.426987 3.551082 1.102066 11 12 13 14 15 11 C 0.000000 12 H 2.757265 0.000000 13 H 4.676556 2.485896 0.000000 14 H 1.107001 3.503823 5.407781 0.000000 15 O 1.441111 3.821791 5.508083 2.061568 0.000000 16 S 2.736297 4.870507 5.940818 3.143220 1.684110 17 O 3.642915 5.092921 5.678582 4.314024 2.665329 18 H 1.107655 2.460718 4.752490 1.805177 2.006522 19 H 2.807187 4.937157 5.944162 2.439886 2.895728 16 17 18 19 16 S 0.000000 17 O 1.457136 0.000000 18 H 3.579280 4.342029 0.000000 19 H 2.453180 3.575455 3.898077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412700 0.8484068 0.7013870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3149254595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732330172123E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001396814 0.000163747 0.001381615 2 6 -0.000560248 -0.000273109 -0.000194338 3 6 -0.000006013 -0.000665559 -0.001187944 4 6 0.000372266 -0.000792533 -0.001731272 5 6 -0.000183262 -0.000537526 -0.000641133 6 6 -0.001266012 0.000174543 0.001310973 7 1 -0.000038020 -0.000060378 -0.000050394 8 1 -0.000162334 0.000064998 0.000235938 9 1 -0.000047428 -0.000024377 -0.000020686 10 6 -0.000320325 -0.000628335 -0.000334549 11 6 0.000105674 -0.000346539 -0.001765908 12 1 0.000001931 -0.000058962 -0.000089178 13 1 -0.000143788 0.000055075 0.000244251 14 1 -0.000157463 0.000087985 -0.000199914 15 8 0.002118592 0.000260154 0.001506774 16 16 0.002006201 -0.000213048 0.002680392 17 8 -0.000243749 0.003018821 -0.000889069 18 1 0.000038608 -0.000138641 -0.000258086 19 1 -0.000117817 -0.000086317 0.000002526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003018821 RMS 0.000901200 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008177481 at pt 72 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.63429 # 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 -2.648016 -1.127147 -0.140659 2 6 0 -1.477006 -1.400844 0.568859 3 6 0 -0.514013 -0.395739 0.734395 4 6 0 -0.747583 0.890574 0.204026 5 6 0 -1.943284 1.168384 -0.466763 6 6 0 -2.885693 0.154508 -0.651560 7 1 0 0.952476 -1.721250 1.630958 8 1 0 -3.378080 -1.919049 -0.304743 9 1 0 -1.297805 -2.399499 0.962117 10 6 0 0.825145 -0.674154 1.310696 11 6 0 0.373075 1.881785 0.255432 12 1 0 -2.125870 2.163001 -0.870716 13 1 0 -3.800531 0.357174 -1.205375 14 1 0 0.617873 2.196389 1.288415 15 8 0 1.570821 1.318071 -0.312750 16 16 0 2.009186 -0.287854 -0.059168 17 8 0 1.668168 -1.204625 -1.139490 18 1 0 0.199565 2.781121 -0.367780 19 1 0 1.056526 -0.048610 2.188191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419638 1.401782 0.000000 4 C 2.793144 2.432232 1.410832 0.000000 5 C 2.423315 2.809067 2.435585 1.398870 0.000000 6 C 1.400053 2.427538 2.801518 2.417712 1.396506 7 H 4.056493 2.670786 2.170575 3.427530 4.597374 8 H 1.089507 2.155412 3.406341 3.882311 3.408391 9 H 2.158255 1.088153 2.163618 3.420822 3.897195 10 C 3.791370 2.525529 1.484245 2.479227 3.770743 11 C 4.282237 3.781096 2.490672 1.497002 2.529036 12 H 3.410380 3.897998 3.423683 2.161901 1.088934 13 H 2.159889 3.411349 3.889831 3.404618 2.157077 14 H 4.873825 4.224495 2.882226 2.178422 3.270621 15 O 4.879272 4.178395 2.894856 2.413464 3.520662 16 S 4.732926 3.713044 2.647247 3.009608 4.231877 17 O 4.430927 3.584561 2.987918 3.468536 4.373365 18 H 4.840957 4.601849 3.437502 2.190484 2.683751 19 H 4.506709 3.296901 2.168091 2.841441 4.186731 6 7 8 9 10 6 C 0.000000 7 H 4.843542 0.000000 8 H 2.159251 4.747607 0.000000 9 H 3.412959 2.443591 2.482601 0.000000 10 C 4.278720 1.102357 4.671885 2.757760 0.000000 11 C 3.798116 3.899954 5.369478 4.649800 2.801923 12 H 2.158565 5.551756 4.307143 4.986118 4.638587 13 H 1.088446 5.912336 2.484108 4.308237 5.365737 14 H 4.495302 3.946795 5.953370 4.989837 2.878102 15 O 4.618353 3.660305 5.913597 4.865659 2.675925 16 S 4.950399 2.455155 5.634158 4.054412 1.851407 17 O 4.777339 2.907662 5.164477 3.826418 2.644900 18 H 4.061827 4.983290 5.907209 5.554239 3.891986 19 H 4.862770 1.766086 5.420239 3.545816 1.102198 11 12 13 14 15 11 C 0.000000 12 H 2.755361 0.000000 13 H 4.677327 2.485458 0.000000 14 H 1.107228 3.491573 5.396665 0.000000 15 O 1.440556 3.832852 5.529153 2.059923 0.000000 16 S 2.735538 4.874832 5.956733 3.150111 1.683884 17 O 3.626155 5.080144 5.687726 4.308681 2.656496 18 H 1.107837 2.458183 4.751617 1.805512 2.005963 19 H 2.815864 4.937183 5.939021 2.458056 2.896037 16 17 18 19 16 S 0.000000 17 O 1.457345 0.000000 18 H 3.576113 4.317233 0.000000 19 H 2.452636 3.575463 3.908293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492597 0.8455524 0.6994230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2659658532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736882142344E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001279020 0.000168860 0.001312373 2 6 -0.000560567 -0.000195350 -0.000076418 3 6 -0.000044038 -0.000566755 -0.001051043 4 6 0.000293286 -0.000694949 -0.001563466 5 6 -0.000197294 -0.000495535 -0.000620384 6 6 -0.001130020 0.000154236 0.001157406 7 1 -0.000036074 -0.000052895 -0.000047696 8 1 -0.000144643 0.000063390 0.000222211 9 1 -0.000049051 -0.000015487 -0.000003552 10 6 -0.000300691 -0.000560355 -0.000372032 11 6 0.000058627 -0.000292366 -0.001588870 12 1 -0.000001084 -0.000056407 -0.000087095 13 1 -0.000124136 0.000047446 0.000214510 14 1 -0.000155652 0.000083500 -0.000196566 15 8 0.001902458 0.000257249 0.001660073 16 16 0.001742515 -0.000244016 0.002162296 17 8 0.000083067 0.002610275 -0.000879461 18 1 0.000041698 -0.000137803 -0.000235193 19 1 -0.000099382 -0.000073037 -0.000007093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610275 RMS 0.000803258 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009786935 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.89987 # 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 -2.657374 -1.125800 -0.131058 2 6 0 -1.481110 -1.402213 0.568798 3 6 0 -0.514338 -0.399578 0.726932 4 6 0 -0.745527 0.885600 0.192830 5 6 0 -1.944564 1.165115 -0.471332 6 6 0 -2.893935 0.155369 -0.643377 7 1 0 0.949252 -1.725954 1.626749 8 1 0 -3.392371 -1.914959 -0.285941 9 1 0 -1.302263 -2.400731 0.962564 10 6 0 0.822942 -0.678279 1.307737 11 6 0 0.372981 1.879677 0.243986 12 1 0 -2.125815 2.158697 -0.878503 13 1 0 -3.813278 0.360992 -1.188566 14 1 0 0.604642 2.205571 1.276746 15 8 0 1.581404 1.319294 -0.303283 16 16 0 2.013868 -0.288421 -0.053506 17 8 0 1.669285 -1.191107 -1.144715 18 1 0 0.201627 2.772138 -0.389918 19 1 0 1.048548 -0.054342 2.188075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419948 1.401760 0.000000 4 C 2.793885 2.432390 1.410814 0.000000 5 C 2.423258 2.808529 2.435087 1.398903 0.000000 6 C 1.399937 2.427242 2.801463 2.418292 1.396600 7 H 4.056824 2.670343 2.170493 3.427626 4.597217 8 H 1.089486 2.155552 3.406665 3.883057 3.408426 9 H 2.158190 1.088153 2.163553 3.420880 3.896648 10 C 3.792494 2.525622 1.484361 2.479684 3.771245 11 C 4.284460 3.783379 2.493105 1.497286 2.528496 12 H 3.410154 3.897487 3.423310 2.161880 1.088965 13 H 2.159858 3.411191 3.889808 3.405079 2.157111 14 H 4.870390 4.227015 2.888116 2.177189 3.261408 15 O 4.896466 4.188808 2.899654 2.418435 3.533336 16 S 4.746338 3.720574 2.648258 3.008865 4.237515 17 O 4.444293 3.592448 2.982916 3.454425 4.366364 18 H 4.840952 4.601733 3.437985 2.189914 2.682404 19 H 4.501140 3.292110 2.167196 2.843097 4.185480 6 7 8 9 10 6 C 0.000000 7 H 4.843855 0.000000 8 H 2.159271 4.748031 0.000000 9 H 3.412640 2.442496 2.482597 0.000000 10 C 4.279836 1.102427 4.673120 2.757260 0.000000 11 C 3.799130 3.904446 5.371960 4.652385 2.806630 12 H 2.158383 5.551833 4.306967 4.985594 4.639316 13 H 1.088441 5.912955 2.484320 4.308094 5.367136 14 H 4.486674 3.962089 5.949527 4.995299 2.892267 15 O 4.636706 3.660351 5.932885 4.874063 2.675995 16 S 4.963006 2.454214 5.650405 4.060909 1.850211 17 O 4.784068 2.912991 5.184767 3.838478 2.644581 18 H 4.061309 4.985852 5.907327 5.554230 3.895311 19 H 4.858423 1.766136 5.413355 3.540301 1.102357 11 12 13 14 15 11 C 0.000000 12 H 2.753509 0.000000 13 H 4.677966 2.485038 0.000000 14 H 1.107460 3.478893 5.385003 0.000000 15 O 1.440076 3.844340 5.550195 2.058165 0.000000 16 S 2.735263 4.879138 5.972080 3.158399 1.683496 17 O 3.610901 5.069007 5.698195 4.305155 2.649121 18 H 1.108009 2.456016 4.750887 1.805876 2.005504 19 H 2.824235 4.937411 5.933933 2.476849 2.894421 16 17 18 19 16 S 0.000000 17 O 1.457503 0.000000 18 H 3.572732 4.293139 0.000000 19 H 2.451800 3.575617 3.918203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569708 0.8425559 0.6973537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2038341058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000577 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.740996088521E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169459 0.000175587 0.001240264 2 6 -0.000555872 -0.000129656 0.000023243 3 6 -0.000071154 -0.000487645 -0.000929038 4 6 0.000232188 -0.000612784 -0.001404259 5 6 -0.000199351 -0.000455656 -0.000593552 6 6 -0.001000115 0.000138172 0.001012475 7 1 -0.000033733 -0.000048899 -0.000048920 8 1 -0.000128682 0.000062512 0.000208473 9 1 -0.000050327 -0.000007847 0.000010941 10 6 -0.000276769 -0.000520223 -0.000402596 11 6 0.000024716 -0.000246348 -0.001430659 12 1 -0.000002706 -0.000053584 -0.000083786 13 1 -0.000106552 0.000041151 0.000186056 14 1 -0.000150715 0.000077844 -0.000194055 15 8 0.001680983 0.000254677 0.001736586 16 16 0.001522841 -0.000237276 0.001739356 17 8 0.000324307 0.002253131 -0.000844814 18 1 0.000043936 -0.000136753 -0.000212506 19 1 -0.000083537 -0.000066402 -0.000013210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253131 RMS 0.000719506 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011618180 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 7.16548 # 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 -2.666811 -1.124258 -0.121072 2 6 0 -1.485604 -1.403237 0.569470 3 6 0 -0.514863 -0.403216 0.719670 4 6 0 -0.743730 0.880743 0.181751 5 6 0 -1.945942 1.161826 -0.476132 6 6 0 -2.901995 0.156209 -0.635514 7 1 0 0.945935 -1.730860 1.621893 8 1 0 -3.406697 -1.910608 -0.266534 9 1 0 -1.307334 -2.401427 0.964335 10 6 0 0.820727 -0.682568 1.304271 11 6 0 0.372583 1.877684 0.232609 12 1 0 -2.125832 2.154273 -0.886740 13 1 0 -3.825481 0.364606 -1.172575 14 1 0 0.590608 2.215361 1.264803 15 8 0 1.591775 1.320591 -0.292597 16 16 0 2.018400 -0.289001 -0.048458 17 8 0 1.671805 -1.178230 -1.150186 18 1 0 0.203861 2.762792 -0.412493 19 1 0 1.041134 -0.060315 2.187337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420254 1.401763 0.000000 4 C 2.794632 2.432543 1.410775 0.000000 5 C 2.423200 2.807979 2.434601 1.398975 0.000000 6 C 1.399842 2.426936 2.801406 2.418879 1.396676 7 H 4.056825 2.669703 2.170387 3.427747 4.596988 8 H 1.089466 2.155673 3.406983 3.883811 3.408458 9 H 2.158111 1.088155 2.163497 3.420924 3.896092 10 C 3.793364 2.525561 1.484452 2.480226 3.771748 11 C 4.286568 3.785602 2.495454 1.497543 2.527910 12 H 3.409937 3.896963 3.422941 2.161888 1.088995 13 H 2.159836 3.411014 3.889772 3.405551 2.157141 14 H 4.866670 4.229467 2.894163 2.175928 3.251903 15 O 4.913477 4.199126 2.904155 2.423439 3.546030 16 S 4.759636 3.728459 2.649621 3.008432 4.243090 17 O 4.459325 3.602371 2.979686 3.442126 4.360998 18 H 4.840954 4.601558 3.438307 2.189329 2.681193 19 H 4.495507 3.287148 2.166277 2.844944 4.184534 6 7 8 9 10 6 C 0.000000 7 H 4.843911 0.000000 8 H 2.159306 4.748039 0.000000 9 H 3.412324 2.441160 2.482592 0.000000 10 C 4.280767 1.102486 4.674037 2.756569 0.000000 11 C 3.799997 3.909019 5.374315 4.654925 2.811438 12 H 2.158195 5.551869 4.306800 4.985059 4.640087 13 H 1.088435 5.913243 2.484530 4.307944 5.368294 14 H 4.477676 3.978244 5.945339 5.000718 2.907319 15 O 4.654819 3.659744 5.951978 4.882430 2.675285 16 S 4.975252 2.453408 5.666467 4.067997 1.849106 17 O 4.792208 2.918340 5.206573 3.852620 2.644688 18 H 4.060831 4.988217 5.907461 5.554144 3.898501 19 H 4.854239 1.766214 5.406318 3.534380 1.102535 11 12 13 14 15 11 C 0.000000 12 H 2.751640 0.000000 13 H 4.678428 2.484636 0.000000 14 H 1.107693 3.465821 5.372889 0.000000 15 O 1.439660 3.855987 5.570900 2.056317 0.000000 16 S 2.735368 4.883336 5.986801 3.167819 1.682974 17 O 3.597041 5.059350 5.709728 4.303210 2.643098 18 H 1.108170 2.454114 4.750222 1.806260 2.005149 19 H 2.832624 4.938018 5.929039 2.496546 2.891397 16 17 18 19 16 S 0.000000 17 O 1.457621 0.000000 18 H 3.569106 4.269743 0.000000 19 H 2.450739 3.575827 3.928113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643924 0.8394570 0.6952067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1305101712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744724024567E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001067703 0.000182798 0.001165016 2 6 -0.000545866 -0.000076076 0.000103487 3 6 -0.000090345 -0.000425298 -0.000818738 4 6 0.000185535 -0.000544236 -0.001254108 5 6 -0.000191907 -0.000418536 -0.000562590 6 6 -0.000879052 0.000126007 0.000879390 7 1 -0.000031038 -0.000046839 -0.000051793 8 1 -0.000114252 0.000062059 0.000194572 9 1 -0.000051040 -0.000001484 0.000022402 10 6 -0.000251102 -0.000496121 -0.000422736 11 6 0.000002691 -0.000209565 -0.001288932 12 1 -0.000003091 -0.000050712 -0.000079757 13 1 -0.000091065 0.000036104 0.000159774 14 1 -0.000143095 0.000071103 -0.000191554 15 8 0.001462422 0.000248948 0.001747154 16 16 0.001338942 -0.000208072 0.001400758 17 8 0.000494672 0.001948889 -0.000795356 18 1 0.000045422 -0.000135288 -0.000190275 19 1 -0.000070128 -0.000063682 -0.000016715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948889 RMS 0.000646912 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013624213 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.43110 # 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 -2.676298 -1.122500 -0.110761 2 6 0 -1.490469 -1.403936 0.570849 3 6 0 -0.515563 -0.406704 0.712637 4 6 0 -0.742151 0.875971 0.170859 5 6 0 -1.947352 1.158521 -0.481123 6 6 0 -2.909821 0.157052 -0.628014 7 1 0 0.942574 -1.736122 1.616220 8 1 0 -3.421032 -1.905957 -0.246631 9 1 0 -1.313017 -2.401619 0.967369 10 6 0 0.818528 -0.687112 1.300329 11 6 0 0.371932 1.875773 0.221311 12 1 0 -2.125826 2.149748 -0.895361 13 1 0 -3.837073 0.368060 -1.157502 14 1 0 0.575994 2.225636 1.252548 15 8 0 1.601796 1.321943 -0.280957 16 16 0 2.022805 -0.289535 -0.043946 17 8 0 1.675562 -1.165934 -1.155821 18 1 0 0.206241 2.753095 -0.435369 19 1 0 1.034261 -0.066790 2.186141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420563 1.401791 0.000000 4 C 2.795375 2.432683 1.410716 0.000000 5 C 2.423136 2.807414 2.434135 1.399080 0.000000 6 C 1.399764 2.426626 2.801363 2.419470 1.396733 7 H 4.056505 2.668866 2.170249 3.427885 4.596682 8 H 1.089447 2.155776 3.407302 3.884562 3.408481 9 H 2.158018 1.088158 2.163448 3.420951 3.895524 10 C 3.794015 2.525361 1.484523 2.480856 3.772271 11 C 4.288546 3.787771 2.497749 1.497776 2.527241 12 H 3.409726 3.896424 3.422579 2.161918 1.089026 13 H 2.159823 3.410823 3.889744 3.406033 2.157165 14 H 4.862718 4.231876 2.900382 2.174661 3.242164 15 O 4.930148 4.209287 2.908378 2.428398 3.558543 16 S 4.772825 3.736704 2.651312 3.008243 4.248545 17 O 4.475793 3.614110 2.978019 3.431442 4.357043 18 H 4.840934 4.601326 3.438495 2.188734 2.680060 19 H 4.489825 3.281980 2.165343 2.847068 4.183982 6 7 8 9 10 6 C 0.000000 7 H 4.843722 0.000000 8 H 2.159351 4.747643 0.000000 9 H 3.412012 2.439587 2.482580 0.000000 10 C 4.281554 1.102541 4.674670 2.755700 0.000000 11 C 3.800692 3.913718 5.376526 4.657439 2.816400 12 H 2.157999 5.551856 4.306641 4.984512 4.640910 13 H 1.088429 5.913218 2.484739 4.307790 5.369259 14 H 4.468384 3.995268 5.940860 5.006114 2.923218 15 O 4.672484 3.658636 5.970705 4.890743 2.674000 16 S 4.987120 2.452685 5.682364 4.075704 1.848087 17 O 4.801522 2.923456 5.229678 3.868651 2.645080 18 H 4.060344 4.990418 5.907580 5.553998 3.901610 19 H 4.850294 1.766320 5.399125 3.527966 1.102725 11 12 13 14 15 11 C 0.000000 12 H 2.749693 0.000000 13 H 4.678681 2.484250 0.000000 14 H 1.107924 3.452405 5.360419 0.000000 15 O 1.439294 3.867547 5.591022 2.054403 0.000000 16 S 2.735745 4.887345 6.000884 3.178088 1.682345 17 O 3.584401 5.050955 5.722088 4.302562 2.638250 18 H 1.108321 2.452377 4.749553 1.806653 2.004897 19 H 2.841265 4.939113 5.924436 2.517304 2.887430 16 17 18 19 16 S 0.000000 17 O 1.457710 0.000000 18 H 3.565208 4.246969 0.000000 19 H 2.449514 3.576044 3.938233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715355 0.8362886 0.6930084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0480712047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 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) = -0.748106422230E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000972617 0.000189293 0.001087138 2 6 -0.000530325 -0.000033661 0.000164732 3 6 -0.000103422 -0.000376101 -0.000718659 4 6 0.000150144 -0.000486792 -0.001113765 5 6 -0.000178176 -0.000384131 -0.000528641 6 6 -0.000768060 0.000116983 0.000759739 7 1 -0.000028154 -0.000045582 -0.000054872 8 1 -0.000101093 0.000061756 0.000180517 9 1 -0.000051035 0.000003683 0.000030855 10 6 -0.000225471 -0.000479825 -0.000431509 11 6 -0.000009573 -0.000181210 -0.001161495 12 1 -0.000002609 -0.000047890 -0.000075242 13 1 -0.000077530 0.000032083 0.000136153 14 1 -0.000133437 0.000063546 -0.000188534 15 8 0.001253233 0.000238855 0.001704956 16 16 0.001182725 -0.000168927 0.001134027 17 8 0.000608062 0.001694157 -0.000738216 18 1 0.000046256 -0.000133244 -0.000168774 19 1 -0.000058918 -0.000062994 -0.000018411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704956 RMS 0.000582893 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015768772 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.69675 # 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 -2.685810 -1.120514 -0.100185 2 6 0 -1.495679 -1.404335 0.572885 3 6 0 -0.516417 -0.410091 0.705854 4 6 0 -0.740751 0.871254 0.160206 5 6 0 -1.948743 1.155204 -0.486268 6 6 0 -2.917385 0.157922 -0.620896 7 1 0 0.939207 -1.741837 1.609650 8 1 0 -3.435355 -1.900975 -0.226338 9 1 0 -1.319290 -2.401351 0.971567 10 6 0 0.816364 -0.691967 1.295957 11 6 0 0.371079 1.873907 0.210088 12 1 0 -2.125716 2.145136 -0.904310 13 1 0 -3.848033 0.371402 -1.143377 14 1 0 0.561005 2.236278 1.239948 15 8 0 1.611369 1.323322 -0.268618 16 16 0 2.027102 -0.289984 -0.039880 17 8 0 1.680397 -1.154126 -1.161561 18 1 0 0.208755 2.743052 -0.458440 19 1 0 1.027884 -0.073937 2.184628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420882 1.401841 0.000000 4 C 2.796104 2.432802 1.410638 0.000000 5 C 2.423060 2.806834 2.433692 1.399214 0.000000 6 C 1.399702 2.426316 2.801348 2.420062 1.396769 7 H 4.055900 2.667857 2.170077 3.428030 4.596300 8 H 1.089428 2.155865 3.407627 3.885301 3.408492 9 H 2.157909 1.088164 2.163407 3.420959 3.894943 10 C 3.794481 2.525043 1.484580 2.481571 3.772821 11 C 4.290384 3.789892 2.500015 1.497988 2.526464 12 H 3.409515 3.895869 3.422229 2.161966 1.089056 13 H 2.159820 3.410626 3.889737 3.406521 2.157184 14 H 4.858582 4.234264 2.906779 2.173408 3.232240 15 O 4.946357 4.219240 2.912350 2.433253 3.570718 16 S 4.785913 3.745297 2.653306 3.008242 4.253842 17 O 4.493486 3.627446 2.977720 3.422161 4.354272 18 H 4.840867 4.601038 3.438570 2.188130 2.678961 19 H 4.484108 3.276591 2.164402 2.849516 4.183872 6 7 8 9 10 6 C 0.000000 7 H 4.843317 0.000000 8 H 2.159405 4.746891 0.000000 9 H 3.411704 2.437811 2.482556 0.000000 10 C 4.282232 1.102597 4.675061 2.754676 0.000000 11 C 3.801201 3.918564 5.378582 4.659939 2.821542 12 H 2.157795 5.551784 4.306485 4.983952 4.641784 13 H 1.088424 5.912918 2.484947 4.307631 5.370074 14 H 4.458868 4.013118 5.936140 5.011502 2.939892 15 O 4.689548 3.657169 5.988932 4.898981 2.672324 16 S 4.998615 2.452008 5.698114 4.084023 1.847144 17 O 4.811796 2.928203 5.253889 3.886377 2.645664 18 H 4.059807 4.992472 5.907656 5.553803 3.904671 19 H 4.846635 1.766452 5.391784 3.521023 1.102923 11 12 13 14 15 11 C 0.000000 12 H 2.747624 0.000000 13 H 4.678707 2.483880 0.000000 14 H 1.108150 3.438695 5.347675 0.000000 15 O 1.438965 3.878825 5.610385 2.052443 0.000000 16 S 2.736296 4.891108 6.014345 3.188950 1.681639 17 O 3.572774 5.043590 5.735077 4.302920 2.634361 18 H 1.108464 2.450726 4.748831 1.807048 2.004742 19 H 2.850315 4.940751 5.920179 2.539191 2.882916 16 17 18 19 16 S 0.000000 17 O 1.457777 0.000000 18 H 3.561023 4.224702 0.000000 19 H 2.448173 3.576250 3.948697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784244 0.8330772 0.6907820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9585059012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000576 -0.000108 -0.000154 Rot= 1.000000 0.000212 -0.000073 0.000036 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) = -0.751174747970E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000883090 0.000194093 0.001007335 2 6 -0.000509166 -0.000000922 0.000208427 3 6 -0.000111675 -0.000336626 -0.000628023 4 6 0.000123136 -0.000437716 -0.000983846 5 6 -0.000161161 -0.000352069 -0.000492341 6 6 -0.000667560 0.000110043 0.000653933 7 1 -0.000025259 -0.000044369 -0.000057348 8 1 -0.000088959 0.000061365 0.000166379 9 1 -0.000050225 0.000007785 0.000036547 10 6 -0.000200973 -0.000465919 -0.000429665 11 6 -0.000014389 -0.000159596 -0.001046465 12 1 -0.000001668 -0.000045140 -0.000070344 13 1 -0.000065749 0.000028832 0.000115371 14 1 -0.000122433 0.000055502 -0.000184783 15 8 0.001058192 0.000224696 0.001623795 16 16 0.001047481 -0.000128648 0.000926000 17 8 0.000676562 0.001482380 -0.000677773 18 1 0.000046554 -0.000130579 -0.000148241 19 1 -0.000049618 -0.000063113 -0.000018959 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623795 RMS 0.000525457 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018041213 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.96242 # 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 -2.695325 -1.118293 -0.089398 2 6 0 -1.501198 -1.404465 0.575519 3 6 0 -0.517405 -0.413415 0.699331 4 6 0 -0.739496 0.866566 0.149824 5 6 0 -1.950076 1.151877 -0.491530 6 6 0 -2.924676 0.158836 -0.614151 7 1 0 0.935861 -1.748054 1.602163 8 1 0 -3.449642 -1.895647 -0.205753 9 1 0 -1.326109 -2.400673 0.976806 10 6 0 0.814243 -0.697166 1.291209 11 6 0 0.370074 1.872046 0.198925 12 1 0 -2.125449 2.140446 -0.913533 13 1 0 -3.858370 0.374676 -1.130181 14 1 0 0.545816 2.247188 1.226967 15 8 0 1.620426 1.324698 -0.255798 16 16 0 2.031310 -0.290328 -0.036173 17 8 0 1.686163 -1.142696 -1.167370 18 1 0 0.211395 2.732663 -0.481630 19 1 0 1.021952 -0.081855 2.182912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421215 1.401913 0.000000 4 C 2.796813 2.432898 1.410544 0.000000 5 C 2.422969 2.806238 2.433278 1.399372 0.000000 6 C 1.399652 2.426008 2.801368 2.420652 1.396786 7 H 4.055058 2.666704 2.169873 3.428170 4.595845 8 H 1.089409 2.155940 3.407962 3.886020 3.408485 9 H 2.157787 1.088171 2.163374 3.420945 3.894350 10 C 3.794798 2.524629 1.484628 2.482362 3.773404 11 C 4.292078 3.791967 2.502271 1.498181 2.525563 12 H 3.409302 3.895300 3.421892 2.162028 1.089087 13 H 2.159828 3.410427 3.889762 3.407014 2.157197 14 H 4.854305 4.236652 2.913357 2.172183 3.222176 15 O 4.962016 4.228943 2.916099 2.437960 3.582447 16 S 4.798900 3.754209 2.655573 3.008383 4.258961 17 O 4.512212 3.642177 2.978612 3.414081 4.352477 18 H 4.840736 4.600692 3.438550 2.187520 2.677861 19 H 4.478364 3.270978 2.163461 2.852305 4.184219 6 7 8 9 10 6 C 0.000000 7 H 4.842730 0.000000 8 H 2.159463 4.745839 0.000000 9 H 3.411400 2.435876 2.482517 0.000000 10 C 4.282832 1.102656 4.675251 2.753523 0.000000 11 C 3.801521 3.923559 5.380475 4.662431 2.826874 12 H 2.157585 5.551647 4.306331 4.983381 4.642706 13 H 1.088419 5.912388 2.485154 4.307470 5.370780 14 H 4.449185 4.031732 5.931227 5.016900 2.957262 15 O 4.705912 3.655469 6.006557 4.907114 2.670411 16 S 5.009752 2.451351 5.713724 4.092914 1.846270 17 O 4.822849 2.932529 5.279028 3.905609 2.646385 18 H 4.059198 4.994384 5.907669 5.553565 3.907698 19 H 4.843281 1.766607 5.384302 3.513544 1.103125 11 12 13 14 15 11 C 0.000000 12 H 2.745403 0.000000 13 H 4.678502 2.483525 0.000000 14 H 1.108372 3.424733 5.334726 0.000000 15 O 1.438660 3.889685 5.628880 2.050455 0.000000 16 S 2.736940 4.894597 6.027223 3.200188 1.680884 17 O 3.561954 5.037047 5.748534 4.304015 2.631219 18 H 1.108600 2.449103 4.748021 1.807437 2.004678 19 H 2.859874 4.942947 5.916294 2.562221 2.878171 16 17 18 19 16 S 0.000000 17 O 1.457828 0.000000 18 H 3.556543 4.202806 0.000000 19 H 2.446754 3.576443 3.959583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850898 0.8298442 0.6885463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8635901281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 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) = -0.753953990686E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-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 -0.000798095 0.000196300 0.000926503 2 6 -0.000482838 0.000023670 0.000236430 3 6 -0.000115955 -0.000303739 -0.000546372 4 6 0.000102291 -0.000394715 -0.000864537 5 6 -0.000143512 -0.000321970 -0.000454193 6 6 -0.000577385 0.000104438 0.000561535 7 1 -0.000022488 -0.000042753 -0.000058844 8 1 -0.000077656 0.000060693 0.000152254 9 1 -0.000048592 0.000010960 0.000039823 10 6 -0.000178169 -0.000451057 -0.000418833 11 6 -0.000013880 -0.000142818 -0.000942329 12 1 -0.000000624 -0.000042449 -0.000065111 13 1 -0.000055525 0.000026120 0.000097393 14 1 -0.000110723 0.000047290 -0.000180346 15 8 0.000880406 0.000207595 0.001516682 16 16 0.000928129 -0.000092538 0.000764039 17 8 0.000710087 0.001305632 -0.000616401 18 1 0.000046448 -0.000127381 -0.000128835 19 1 -0.000041918 -0.000063278 -0.000018858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516682 RMS 0.000473176 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020470426 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.22811 # 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 -2.704819 -1.115841 -0.078452 2 6 0 -1.506986 -1.404354 0.578682 3 6 0 -0.518511 -0.416706 0.693069 4 6 0 -0.738360 0.861889 0.139728 5 6 0 -1.951335 1.148544 -0.496874 6 6 0 -2.931700 0.159808 -0.607757 7 1 0 0.932551 -1.754787 1.593784 8 1 0 -3.463864 -1.889970 -0.184968 9 1 0 -1.333411 -2.399629 0.982954 10 6 0 0.812168 -0.702716 1.286138 11 6 0 0.368960 1.870162 0.187797 12 1 0 -2.125004 2.135692 -0.922969 13 1 0 -3.868115 0.377916 -1.117857 14 1 0 0.530561 2.258292 1.213568 15 8 0 1.628936 1.326044 -0.242676 16 16 0 2.035441 -0.290565 -0.032743 17 8 0 1.692731 -1.131540 -1.173220 18 1 0 0.214163 2.721918 -0.504904 19 1 0 1.016411 -0.090587 2.181076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421565 1.402004 0.000000 4 C 2.797495 2.432966 1.410435 0.000000 5 C 2.422861 2.805629 2.432891 1.399550 0.000000 6 C 1.399614 2.425706 2.801428 2.421238 1.396785 7 H 4.054020 2.665441 2.169637 3.428296 4.595321 8 H 1.089391 2.156005 3.408308 3.886712 3.408460 9 H 2.157650 1.088180 2.163349 3.420909 3.893745 10 C 3.794993 2.524136 1.484668 2.483220 3.774022 11 C 4.293625 3.793998 2.504530 1.498360 2.524534 12 H 3.409085 3.894718 3.421569 2.162101 1.089119 13 H 2.159845 3.410229 3.889824 3.407509 2.157205 14 H 4.849925 4.239063 2.920118 2.170998 3.212002 15 O 4.977067 4.238361 2.919644 2.442491 3.593670 16 S 4.811780 3.763396 2.658079 3.008632 4.263899 17 O 4.531800 3.658111 2.980539 3.407021 4.351487 18 H 4.840528 4.600287 3.438447 2.186906 2.676743 19 H 4.472601 3.265147 2.162522 2.855439 4.185018 6 7 8 9 10 6 C 0.000000 7 H 4.841992 0.000000 8 H 2.159523 4.744544 0.000000 9 H 3.411101 2.433827 2.482464 0.000000 10 C 4.283379 1.102720 4.675273 2.752261 0.000000 11 C 3.801653 3.928701 5.382201 4.664917 2.832400 12 H 2.157368 5.551442 4.306176 4.982800 4.643672 13 H 1.088415 5.911667 2.485359 4.307306 5.371407 14 H 4.439382 4.051045 5.926164 5.022330 2.975255 15 O 4.721524 3.653636 6.023512 4.915110 2.668379 16 S 5.020554 2.450695 5.729191 4.102311 1.845457 17 O 4.834531 2.936431 5.304935 3.926152 2.647211 18 H 4.058502 4.996145 5.907602 5.553283 3.910699 19 H 4.840234 1.766779 5.376692 3.505543 1.103328 11 12 13 14 15 11 C 0.000000 12 H 2.743020 0.000000 13 H 4.678069 2.483183 0.000000 14 H 1.108588 3.410549 5.321626 0.000000 15 O 1.438371 3.900050 5.646455 2.048453 0.000000 16 S 2.737615 4.897808 6.039562 3.211640 1.680102 17 O 3.551753 5.031156 5.762337 4.305620 2.628631 18 H 1.108732 2.447477 4.747110 1.807817 2.004697 19 H 2.869998 4.945695 5.912787 2.586379 2.873430 16 17 18 19 16 S 0.000000 17 O 1.457867 0.000000 18 H 3.551767 4.181142 0.000000 19 H 2.445283 3.576632 3.970929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915633 0.8266065 0.6863158 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7648362140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 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) = -0.756464737183E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-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 -0.000717144 0.000195580 0.000845338 2 6 -0.000451692 0.000041622 0.000250898 3 6 -0.000117020 -0.000275364 -0.000473272 4 6 0.000085718 -0.000355784 -0.000755885 5 6 -0.000126769 -0.000293366 -0.000414533 6 6 -0.000497176 0.000099254 0.000481707 7 1 -0.000019915 -0.000040513 -0.000059247 8 1 -0.000067060 0.000059599 0.000138244 9 1 -0.000046180 0.000013329 0.000041057 10 6 -0.000157234 -0.000433391 -0.000400922 11 6 -0.000009745 -0.000129124 -0.000847922 12 1 0.000000272 -0.000039781 -0.000059590 13 1 -0.000046679 0.000023769 0.000082050 14 1 -0.000098837 0.000039163 -0.000175449 15 8 0.000721385 0.000188975 0.001394873 16 16 0.000821068 -0.000063094 0.000637021 17 8 0.000716467 0.001156010 -0.000555286 18 1 0.000046074 -0.000123837 -0.000110623 19 1 -0.000035532 -0.000063047 -0.000018459 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394873 RMS 0.000425072 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023123438 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.49380 # 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 -2.714267 -1.113167 -0.067393 2 6 0 -1.512994 -1.404029 0.582300 3 6 0 -0.519718 -0.419981 0.687060 4 6 0 -0.737323 0.857214 0.129921 5 6 0 -1.952515 1.145211 -0.502258 6 6 0 -2.938467 0.160846 -0.601679 7 1 0 0.929280 -1.762022 1.584560 8 1 0 -3.477986 -1.883958 -0.164071 9 1 0 -1.341120 -2.398264 0.989870 10 6 0 0.810140 -0.708611 1.280791 11 6 0 0.367773 1.868232 0.176669 12 1 0 -2.124383 2.130888 -0.932550 13 1 0 -3.877317 0.381150 -1.106323 14 1 0 0.515334 2.269555 1.199704 15 8 0 1.636889 1.327337 -0.229379 16 16 0 2.039503 -0.290701 -0.029522 17 8 0 1.699984 -1.120573 -1.179091 18 1 0 0.217068 2.710802 -0.528265 19 1 0 1.011213 -0.100134 2.179182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421932 1.402113 0.000000 4 C 2.798149 2.433008 1.410313 0.000000 5 C 2.422735 2.805008 2.432532 1.399744 0.000000 6 C 1.399584 2.425410 2.801528 2.421818 1.396768 7 H 4.052826 2.664092 2.169372 3.428402 4.594732 8 H 1.089373 2.156061 3.408666 3.887376 3.408416 9 H 2.157501 1.088190 2.163331 3.420850 3.893130 10 C 3.795090 2.523578 1.484703 2.484140 3.774676 11 C 4.295028 3.795986 2.506802 1.498526 2.523378 12 H 3.408863 3.894124 3.421260 2.162181 1.089151 13 H 2.159871 3.410035 3.889924 3.408005 2.157208 14 H 4.845479 4.241524 2.927071 2.169861 3.201735 15 O 4.991478 4.247463 2.923001 2.446834 3.604366 16 S 4.824543 3.772805 2.660792 3.008969 4.268668 17 O 4.552092 3.675060 2.983358 3.400826 4.351164 18 H 4.840234 4.599815 3.438266 2.186289 2.675601 19 H 4.466826 3.259109 2.161592 2.858909 4.186250 6 7 8 9 10 6 C 0.000000 7 H 4.841130 0.000000 8 H 2.159585 4.743056 0.000000 9 H 3.410805 2.431703 2.482395 0.000000 10 C 4.283889 1.102789 4.675157 2.750905 0.000000 11 C 3.801606 3.933979 5.383762 4.667397 2.838115 12 H 2.157144 5.551167 4.306018 4.982210 4.644681 13 H 1.088411 5.910788 2.485563 4.307141 5.371978 14 H 4.429490 4.071005 5.920994 5.027822 2.993821 15 O 4.736369 3.651743 6.039754 4.922927 2.666311 16 S 5.031048 2.450029 5.744498 4.112128 1.844696 17 O 4.846717 2.939934 5.331454 3.947810 2.648123 18 H 4.057717 4.997743 5.907443 5.552949 3.913669 19 H 4.837486 1.766964 5.368964 3.497046 1.103531 11 12 13 14 15 11 C 0.000000 12 H 2.740473 0.000000 13 H 4.677421 2.482852 0.000000 14 H 1.108799 3.396151 5.308410 0.000000 15 O 1.438088 3.909899 5.663106 2.046445 0.000000 16 S 2.738282 4.900765 6.051416 3.223197 1.679312 17 O 3.542009 5.025789 5.776396 4.307555 2.626442 18 H 1.108859 2.445841 4.746095 1.808187 2.004794 19 H 2.880718 4.948969 5.909645 2.611647 2.868852 16 17 18 19 16 S 0.000000 17 O 1.457899 0.000000 18 H 3.546693 4.159573 0.000000 19 H 2.443782 3.576828 3.982750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978744 0.8233785 0.6841005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6635006551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 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) = -0.758724663959E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000639783 0.000191602 0.000764739 2 6 -0.000416672 0.000054091 0.000253850 3 6 -0.000115321 -0.000249739 -0.000408306 4 6 0.000072288 -0.000319700 -0.000657495 5 6 -0.000112113 -0.000266008 -0.000373859 6 6 -0.000426214 0.000094233 0.000413265 7 1 -0.000017571 -0.000037588 -0.000058585 8 1 -0.000057100 0.000057998 0.000124459 9 1 -0.000043078 0.000014990 0.000040611 10 6 -0.000138126 -0.000412124 -0.000377759 11 6 -0.000003245 -0.000117104 -0.000762341 12 1 0.000000870 -0.000037098 -0.000053838 13 1 -0.000039044 0.000021658 0.000069105 14 1 -0.000087167 0.000031285 -0.000170429 15 8 0.000581294 0.000170158 0.001267353 16 16 0.000723829 -0.000040920 0.000535819 17 8 0.000701793 0.001026658 -0.000495020 18 1 0.000045572 -0.000120203 -0.000093580 19 1 -0.000030210 -0.000062186 -0.000017991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267353 RMS 0.000380496 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026121435 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 8.75950 # 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 -2.723642 -1.110288 -0.056269 2 6 0 -1.519170 -1.403514 0.586295 3 6 0 -0.521009 -0.423247 0.681288 4 6 0 -0.736372 0.852537 0.120399 5 6 0 -1.953627 1.141886 -0.507640 6 6 0 -2.944999 0.161956 -0.595872 7 1 0 0.926051 -1.769728 1.574552 8 1 0 -3.491966 -1.877638 -0.143148 9 1 0 -1.349150 -2.396620 0.997412 10 6 0 0.808156 -0.714831 1.275210 11 6 0 0.366541 1.866243 0.165497 12 1 0 -2.123615 2.126052 -0.942200 13 1 0 -3.886032 0.384398 -1.095479 14 1 0 0.500197 2.280977 1.185314 15 8 0 1.644297 1.328561 -0.215991 16 16 0 2.043501 -0.290748 -0.026455 17 8 0 1.707814 -1.109729 -1.184959 18 1 0 0.220125 2.699283 -0.551757 19 1 0 1.006313 -0.110470 2.177268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422315 1.402239 0.000000 4 C 2.798774 2.433023 1.410179 0.000000 5 C 2.422591 2.804374 2.432198 1.399952 0.000000 6 C 1.399562 2.425120 2.801665 2.422391 1.396734 7 H 4.051506 2.662680 2.169081 3.428482 4.594080 8 H 1.089355 2.156109 3.409037 3.888009 3.408353 9 H 2.157342 1.088201 2.163319 3.420770 3.892506 10 C 3.795105 2.522961 1.484737 2.485116 3.775368 11 C 4.296294 3.797932 2.509093 1.498683 2.522099 12 H 3.408636 3.893519 3.420963 2.162267 1.089183 13 H 2.159906 3.409843 3.890061 3.408500 2.157205 14 H 4.841007 4.244072 2.934235 2.168776 3.191375 15 O 5.005236 4.256222 2.926174 2.450988 3.614550 16 S 4.837168 3.782372 2.663675 3.009379 4.273291 17 O 4.572936 3.692841 2.986936 3.395364 4.351400 18 H 4.839845 4.599267 3.438004 2.185669 2.674440 19 H 4.461042 3.252879 2.160671 2.862699 4.187885 6 7 8 9 10 6 C 0.000000 7 H 4.840162 0.000000 8 H 2.159647 4.741414 0.000000 9 H 3.410513 2.429531 2.482313 0.000000 10 C 4.284376 1.102865 4.674923 2.749464 0.000000 11 C 3.801391 3.939387 5.385163 4.669869 2.844017 12 H 2.156916 5.550820 4.305856 4.981611 4.645730 13 H 1.088407 5.909777 2.485765 4.306974 5.372511 14 H 4.419531 4.091586 5.915764 5.033419 3.012937 15 O 4.750465 3.649838 6.055264 4.930522 2.664257 16 S 5.041261 2.449347 5.759621 4.122266 1.843978 17 O 4.859308 2.943069 5.358429 3.970373 2.649106 18 H 4.056844 4.999158 5.907180 5.552546 3.916601 19 H 4.835017 1.767158 5.361131 3.488087 1.103734 11 12 13 14 15 11 C 0.000000 12 H 2.737768 0.000000 13 H 4.676570 2.482532 0.000000 14 H 1.109006 3.381525 5.295096 0.000000 15 O 1.437810 3.919252 5.678863 2.044436 0.000000 16 S 2.738914 4.903506 6.062837 3.234802 1.678526 17 O 3.532584 5.020862 5.790642 4.309689 2.624536 18 H 1.108984 2.444209 4.744982 1.808545 2.004965 19 H 2.892045 4.952733 5.906845 2.638020 2.864529 16 17 18 19 16 S 0.000000 17 O 1.457925 0.000000 18 H 3.541317 4.137962 0.000000 19 H 2.442265 3.577037 3.995045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040491 0.8201729 0.6819075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5606283081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 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) = -0.760749540992E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000565926 0.000184442 0.000685466 2 6 -0.000378645 0.000062066 0.000247318 3 6 -0.000111305 -0.000225898 -0.000350941 4 6 0.000061166 -0.000285569 -0.000568876 5 6 -0.000099900 -0.000239687 -0.000332668 6 6 -0.000363725 0.000089108 0.000354952 7 1 -0.000015454 -0.000034025 -0.000056962 8 1 -0.000047759 0.000055855 0.000111011 9 1 -0.000039409 0.000016018 0.000038825 10 6 -0.000120696 -0.000387185 -0.000350910 11 6 0.000004797 -0.000105745 -0.000684869 12 1 0.000001114 -0.000034368 -0.000047935 13 1 -0.000032466 0.000019713 0.000058291 14 1 -0.000075972 0.000023715 -0.000165677 15 8 0.000459235 0.000152234 0.001140726 16 16 0.000634774 -0.000025515 0.000453432 17 8 0.000670843 0.000912226 -0.000436013 18 1 0.000045077 -0.000116772 -0.000077587 19 1 -0.000025749 -0.000060612 -0.000017581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140726 RMS 0.000339017 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029643368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.02521 # 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 -2.732915 -1.107226 -0.045126 2 6 0 -1.525458 -1.402836 0.590588 3 6 0 -0.522365 -0.426506 0.675730 4 6 0 -0.735496 0.847864 0.111149 5 6 0 -1.954691 1.138583 -0.512973 6 6 0 -2.951319 0.163140 -0.590285 7 1 0 0.922858 -1.777859 1.563831 8 1 0 -3.505754 -1.871047 -0.122285 9 1 0 -1.357403 -2.394738 1.005432 10 6 0 0.806216 -0.721348 1.269431 11 6 0 0.365289 1.864189 0.154224 12 1 0 -2.122747 2.121207 -0.951832 13 1 0 -3.894324 0.387672 -1.085211 14 1 0 0.485179 2.292596 1.170315 15 8 0 1.651187 1.329704 -0.202552 16 16 0 2.047438 -0.290722 -0.023500 17 8 0 1.716118 -1.098963 -1.190801 18 1 0 0.223359 2.687314 -0.575463 19 1 0 1.001674 -0.121546 2.175359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.422714 1.402379 0.000000 4 C 2.799372 2.433013 1.410034 0.000000 5 C 2.422431 2.803729 2.431887 1.400172 0.000000 6 C 1.399547 2.424835 2.801838 2.422959 1.396686 7 H 4.050082 2.661220 2.168766 3.428534 4.593369 8 H 1.089338 2.156150 3.409419 3.888612 3.408270 9 H 2.157172 1.088213 2.163314 3.420669 3.891871 10 C 3.795051 2.522292 1.484770 2.486146 3.776098 11 C 4.297431 3.799840 2.511410 1.498832 2.520707 12 H 3.408402 3.892903 3.420676 2.162359 1.089216 13 H 2.159947 3.409655 3.890232 3.408995 2.157197 14 H 4.836550 4.246759 2.941645 2.167748 3.180908 15 O 5.018342 4.264612 2.929160 2.454961 3.624258 16 S 4.849630 3.792029 2.666692 3.009855 4.277795 17 O 4.594184 3.711267 2.991144 3.390519 4.352115 18 H 4.839354 4.598626 3.437653 2.185043 2.673270 19 H 4.455252 3.246475 2.159764 2.866789 4.189887 6 7 8 9 10 6 C 0.000000 7 H 4.839105 0.000000 8 H 2.159709 4.739649 0.000000 9 H 3.410223 2.427331 2.482219 0.000000 10 C 4.284850 1.102947 4.674588 2.747941 0.000000 11 C 3.801019 3.944919 5.386411 4.672331 2.850106 12 H 2.156681 5.550404 4.305688 4.981003 4.646822 13 H 1.088404 5.908654 2.485966 4.306804 5.373020 14 H 4.409514 4.112788 5.910524 5.039186 3.032614 15 O 4.763850 3.647947 6.070032 4.937844 2.662240 16 S 5.051218 2.448647 5.774524 4.132617 1.843295 17 O 4.872216 2.945871 5.385702 3.993620 2.650142 18 H 4.055891 5.000364 5.906802 5.552052 3.919481 19 H 4.832804 1.767357 5.353208 3.478703 1.103935 11 12 13 14 15 11 C 0.000000 12 H 2.734911 0.000000 13 H 4.675532 2.482220 0.000000 14 H 1.109210 3.366625 5.281684 0.000000 15 O 1.437531 3.928164 5.693786 2.042424 0.000000 16 S 2.739499 4.906083 6.073877 3.246441 1.677753 17 O 3.523365 5.016322 5.805023 4.311931 2.622837 18 H 1.109108 2.442610 4.743786 1.808893 2.005208 19 H 2.903983 4.956942 5.904356 2.665514 2.860499 16 17 18 19 16 S 0.000000 17 O 1.457950 0.000000 18 H 3.535622 4.116170 0.000000 19 H 2.440742 3.577262 4.007804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101099 0.8170014 0.6797416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4571134435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000527 -0.000158 -0.000236 Rot= 1.000000 0.000223 -0.000067 0.000048 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) = -0.762553926221E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000495629 0.000174327 0.000608290 2 6 -0.000338639 0.000066332 0.000233248 3 6 -0.000105358 -0.000203271 -0.000300558 4 6 0.000051856 -0.000252904 -0.000489381 5 6 -0.000090079 -0.000214323 -0.000291548 6 6 -0.000308853 0.000083838 0.000305457 7 1 -0.000013544 -0.000029937 -0.000054511 8 1 -0.000039050 0.000053171 0.000098010 9 1 -0.000035321 0.000016477 0.000036014 10 6 -0.000104788 -0.000358981 -0.000321642 11 6 0.000013914 -0.000094413 -0.000614863 12 1 0.000001013 -0.000031567 -0.000041981 13 1 -0.000026796 0.000017897 0.000049326 14 1 -0.000065387 0.000016413 -0.000161599 15 8 0.000353592 0.000135995 0.001019387 16 16 0.000552859 -0.000015847 0.000384808 17 8 0.000627480 0.000808974 -0.000378736 18 1 0.000044717 -0.000113849 -0.000062437 19 1 -0.000021988 -0.000058332 -0.000017285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019387 RMS 0.000300371 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033961054 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.29093 # 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 -2.742051 -1.104010 -0.034010 2 6 0 -1.531799 -1.402017 0.595094 3 6 0 -0.523767 -0.429750 0.670362 4 6 0 -0.734688 0.843204 0.102157 5 6 0 -1.955733 1.135316 -0.518205 6 6 0 -2.957452 0.164400 -0.584865 7 1 0 0.919696 -1.786360 1.552474 8 1 0 -3.519297 -1.864235 -0.101569 9 1 0 -1.365777 -2.392660 1.013782 10 6 0 0.804321 -0.728126 1.263485 11 6 0 0.364036 1.862070 0.142780 12 1 0 -2.121836 2.116385 -0.961349 13 1 0 -3.902257 0.390986 -1.075397 14 1 0 0.470288 2.304485 1.154597 15 8 0 1.657591 1.330759 -0.189065 16 16 0 2.051312 -0.290641 -0.020623 17 8 0 1.724793 -1.088246 -1.196590 18 1 0 0.226804 2.674827 -0.599507 19 1 0 0.997263 -0.133299 2.173466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423129 1.402532 0.000000 4 C 2.799945 2.432980 1.409879 0.000000 5 C 2.422256 2.803073 2.431595 1.400404 0.000000 6 C 1.399537 2.424552 2.802041 2.423521 1.396625 7 H 4.048571 2.659723 2.168432 3.428558 4.592603 8 H 1.089320 2.156185 3.409813 3.889187 3.408170 9 H 2.156992 1.088226 2.163315 3.420548 3.891227 10 C 3.794936 2.521573 1.484803 2.487229 3.776869 11 C 4.298449 3.801716 2.513758 1.498977 2.519207 12 H 3.408162 3.892276 3.420396 2.162456 1.089248 13 H 2.159995 3.409468 3.890434 3.409491 2.157184 14 H 4.832158 4.249653 2.949351 2.166781 3.170300 15 O 5.030804 4.272608 2.931950 2.458763 3.633544 16 S 4.861901 3.801703 2.669802 3.010394 4.282214 17 O 4.615684 3.730143 2.995855 3.386190 4.353241 18 H 4.838750 4.597871 3.437198 2.184409 2.672110 19 H 4.449460 3.239916 2.158873 2.871155 4.192215 6 7 8 9 10 6 C 0.000000 7 H 4.837971 0.000000 8 H 2.159770 4.737783 0.000000 9 H 3.409935 2.425114 2.482114 0.000000 10 C 4.285316 1.103034 4.674162 2.746333 0.000000 11 C 3.800504 3.950575 5.387517 4.674786 2.856388 12 H 2.156441 5.549923 4.305514 4.980386 4.647959 13 H 1.088402 5.907433 2.486166 4.306632 5.373514 14 H 4.399442 4.134645 5.905334 5.045209 3.052895 15 O 4.776575 3.646077 6.084062 4.944840 2.660259 16 S 5.060943 2.447930 5.789165 4.143063 1.842638 17 O 4.885360 2.948371 5.413105 4.017320 2.651212 18 H 4.054867 5.001331 5.906293 5.551436 3.922290 19 H 4.830816 1.767558 5.345207 3.468939 1.104133 11 12 13 14 15 11 C 0.000000 12 H 2.731911 0.000000 13 H 4.674323 2.481915 0.000000 14 H 1.109412 3.351375 5.268159 0.000000 15 O 1.437254 3.936712 5.707947 2.040407 0.000000 16 S 2.740030 4.908554 6.084582 3.258137 1.676999 17 O 3.514248 5.012140 5.819493 4.314219 2.621298 18 H 1.109233 2.441085 4.742525 1.809232 2.005526 19 H 2.916532 4.961544 5.902141 2.694176 2.856755 16 17 18 19 16 S 0.000000 17 O 1.457974 0.000000 18 H 3.529580 4.094044 0.000000 19 H 2.439221 3.577499 4.021015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160755 0.8138762 0.6776065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3537647333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 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) = -0.764151708038E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-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 -0.000429105 0.000161653 0.000533973 2 6 -0.000297751 0.000067544 0.000213534 3 6 -0.000097866 -0.000181608 -0.000256463 4 6 0.000044072 -0.000221473 -0.000418318 5 6 -0.000082292 -0.000189936 -0.000251142 6 6 -0.000260740 0.000078462 0.000263482 7 1 -0.000011816 -0.000025474 -0.000051381 8 1 -0.000031013 0.000049982 0.000085569 9 1 -0.000030977 0.000016421 0.000032478 10 6 -0.000090269 -0.000328223 -0.000290963 11 6 0.000023881 -0.000082786 -0.000551695 12 1 0.000000629 -0.000028691 -0.000036094 13 1 -0.000021897 0.000016191 0.000041934 14 1 -0.000055450 0.000009241 -0.000158583 15 8 0.000262348 0.000121984 0.000905908 16 16 0.000477466 -0.000010728 0.000326502 17 8 0.000574975 0.000714597 -0.000323799 18 1 0.000044608 -0.000111737 -0.000047835 19 1 -0.000018802 -0.000055418 -0.000017107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905908 RMS 0.000264423 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039403429 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.55665 # 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 -2.751016 -1.100672 -0.022969 2 6 0 -1.538130 -1.401084 0.599728 3 6 0 -0.525193 -0.432973 0.665158 4 6 0 -0.733940 0.838568 0.093406 5 6 0 -1.956782 1.132105 -0.523282 6 6 0 -2.963421 0.165737 -0.579554 7 1 0 0.916562 -1.795172 1.540562 8 1 0 -3.532535 -1.857260 -0.081091 9 1 0 -1.374165 -2.390431 1.022311 10 6 0 0.802469 -0.735129 1.257406 11 6 0 0.362803 1.859889 0.131083 12 1 0 -2.120947 2.111618 -0.970648 13 1 0 -3.909892 0.394349 -1.065911 14 1 0 0.455514 2.316747 1.138021 15 8 0 1.663548 1.331719 -0.175508 16 16 0 2.055121 -0.290522 -0.017799 17 8 0 1.733732 -1.077561 -1.202300 18 1 0 0.230506 2.661731 -0.624048 19 1 0 0.993050 -0.145653 2.171596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.423557 1.402698 0.000000 4 C 2.800498 2.432925 1.409713 0.000000 5 C 2.422067 2.802404 2.431318 1.400647 0.000000 6 C 1.399533 2.424271 2.802271 2.424080 1.396551 7 H 4.046985 2.658192 2.168081 3.428557 4.591787 8 H 1.089301 2.156215 3.410218 3.889739 3.408054 9 H 2.156804 1.088240 2.163320 3.420407 3.890572 10 C 3.794765 2.520802 1.484837 2.488367 3.777682 11 C 4.299362 3.803567 2.516146 1.499120 2.517606 12 H 3.407915 3.891637 3.420122 2.162558 1.089281 13 H 2.160048 3.409280 3.890662 3.409988 2.157166 14 H 4.827886 4.252840 2.957422 2.165880 3.159506 15 O 5.042635 4.280181 2.934526 2.462410 3.642470 16 S 4.873943 3.811318 2.672965 3.010992 4.286578 17 O 4.637275 3.749274 3.000939 3.382278 4.354720 18 H 4.838020 4.596974 3.436615 2.183763 2.670981 19 H 4.443670 3.233225 2.158001 2.875771 4.194823 6 7 8 9 10 6 C 0.000000 7 H 4.836768 0.000000 8 H 2.159832 4.735829 0.000000 9 H 3.409648 2.422880 2.482000 0.000000 10 C 4.285781 1.103126 4.673651 2.744637 0.000000 11 C 3.799858 3.956357 5.388494 4.677239 2.862871 12 H 2.156194 5.549383 4.305332 4.979760 4.649146 13 H 1.088399 5.906129 2.486365 4.306458 5.374000 14 H 4.389309 4.157221 5.900263 5.051598 3.073854 15 O 4.788697 3.644220 6.097359 4.951452 2.658300 16 S 5.070455 2.447198 5.803497 4.153487 1.841999 17 O 4.898658 2.950598 5.440460 4.041231 2.652294 18 H 4.053780 5.002020 5.905638 5.550658 3.925006 19 H 4.829022 1.767758 5.337145 3.458842 1.104330 11 12 13 14 15 11 C 0.000000 12 H 2.728771 0.000000 13 H 4.672956 2.481615 0.000000 14 H 1.109612 3.335673 5.254493 0.000000 15 O 1.436976 3.944983 5.721426 2.038378 0.000000 16 S 2.740507 4.910982 6.094996 3.269941 1.676266 17 O 3.505135 5.008301 5.834005 4.316511 2.619897 18 H 1.109358 2.439689 4.741219 1.809566 2.005924 19 H 2.929694 4.966482 5.900160 2.724085 2.853260 16 17 18 19 16 S 0.000000 17 O 1.458000 0.000000 18 H 3.523146 4.071409 0.000000 19 H 2.437710 3.577741 4.034663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219612 0.8108097 0.6755056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2513670308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 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) = -0.765556586392E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000366715 0.000146964 0.000463258 2 6 -0.000257075 0.000066298 0.000190034 3 6 -0.000089239 -0.000160907 -0.000217932 4 6 0.000037629 -0.000191205 -0.000355031 5 6 -0.000075970 -0.000166623 -0.000212141 6 6 -0.000218604 0.000073016 0.000227789 7 1 -0.000010245 -0.000020808 -0.000047724 8 1 -0.000023709 0.000046347 0.000073802 9 1 -0.000026546 0.000015909 0.000028498 10 6 -0.000077052 -0.000295806 -0.000259703 11 6 0.000034635 -0.000070775 -0.000494703 12 1 0.000000048 -0.000025752 -0.000030399 13 1 -0.000017648 0.000014590 0.000035850 14 1 -0.000046130 0.000001981 -0.000156986 15 8 0.000183333 0.000110542 0.000801504 16 16 0.000408269 -0.000008997 0.000276233 17 8 0.000516269 0.000627931 -0.000271913 18 1 0.000044845 -0.000110722 -0.000033416 19 1 -0.000016095 -0.000051982 -0.000017020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801504 RMS 0.000231155 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 = 0.000000064 at pt 43 Maximum DWI gradient std dev = 0.046549862 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.82237 # 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 -2.759768 -1.097247 -0.012055 2 6 0 -1.544388 -1.400064 0.604406 3 6 0 -0.526620 -0.436162 0.660092 4 6 0 -0.733246 0.833971 0.084882 5 6 0 -1.957867 1.128969 -0.528146 6 6 0 -2.969247 0.167149 -0.574298 7 1 0 0.913451 -1.804232 1.528187 8 1 0 -3.545401 -1.850190 -0.060950 9 1 0 -1.382460 -2.388097 1.030868 10 6 0 0.800666 -0.742314 1.251225 11 6 0 0.361609 1.857649 0.119038 12 1 0 -2.120146 2.106947 -0.979618 13 1 0 -3.917286 0.397770 -1.056629 14 1 0 0.440846 2.329509 1.120412 15 8 0 1.669096 1.332583 -0.161839 16 16 0 2.058861 -0.290384 -0.015008 17 8 0 1.742825 -1.066894 -1.207906 18 1 0 0.234520 2.647908 -0.649271 19 1 0 0.989012 -0.158526 2.169751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.423998 1.402876 0.000000 4 C 2.801034 2.432853 1.409539 0.000000 5 C 2.421866 2.801723 2.431052 1.400901 0.000000 6 C 1.399534 2.423989 2.802522 2.424638 1.396465 7 H 4.045332 2.656632 2.167719 3.428536 4.590930 8 H 1.089282 2.156239 3.410633 3.890271 3.407921 9 H 2.156608 1.088255 2.163328 3.420248 3.889907 10 C 3.794541 2.519978 1.484875 2.489562 3.778540 11 C 4.300185 3.805405 2.518583 1.499264 2.515908 12 H 3.407661 3.890985 3.419851 2.162665 1.089313 13 H 2.160106 3.409090 3.890911 3.410488 2.157144 14 H 4.823802 4.256423 2.965944 2.165052 3.148470 15 O 5.053844 4.287304 2.936868 2.465914 3.651096 16 S 4.885716 3.820794 2.676139 3.011647 4.290919 17 O 4.658790 3.768454 3.006263 3.378686 4.356491 18 H 4.837147 4.595901 3.435877 2.183098 2.669908 19 H 4.437885 3.226428 2.157149 2.880608 4.197665 6 7 8 9 10 6 C 0.000000 7 H 4.835507 0.000000 8 H 2.159893 4.733796 0.000000 9 H 3.409359 2.420626 2.481879 0.000000 10 C 4.286245 1.103222 4.673060 2.742845 0.000000 11 C 3.799093 3.962272 5.389360 4.679698 2.869569 12 H 2.155939 5.548794 4.305141 4.979122 4.650386 13 H 1.088397 5.904753 2.486564 4.306279 5.374481 14 H 4.379107 4.180604 5.895394 5.058485 3.095590 15 O 4.800268 3.642361 6.109927 4.957621 2.656335 16 S 5.079764 2.446456 5.817462 4.163766 1.841369 17 O 4.912020 2.952580 5.467577 4.065107 2.653364 18 H 4.052642 5.002382 5.904813 5.549670 3.927596 19 H 4.827388 1.767955 5.329039 3.448467 1.104524 11 12 13 14 15 11 C 0.000000 12 H 2.725492 0.000000 13 H 4.671444 2.481316 0.000000 14 H 1.109811 3.319389 5.240653 0.000000 15 O 1.436700 3.953069 5.734299 2.036327 0.000000 16 S 2.740927 4.913428 6.105150 3.281919 1.675559 17 O 3.495925 5.004791 5.848503 4.318770 2.618623 18 H 1.109487 2.438487 4.739890 1.809897 2.006409 19 H 2.943471 4.971696 5.898369 2.755343 2.849953 16 17 18 19 16 S 0.000000 17 O 1.458030 0.000000 18 H 3.516258 4.048063 0.000000 19 H 2.436214 3.577979 4.048730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277786 0.8078159 0.6734437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1507367288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 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) = -0.766782518950E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308865 0.000130833 0.000396974 2 6 -0.000217821 0.000063124 0.000164515 3 6 -0.000079840 -0.000141182 -0.000184295 4 6 0.000032476 -0.000162222 -0.000298883 5 6 -0.000070600 -0.000144584 -0.000175311 6 6 -0.000181718 0.000067653 0.000197205 7 1 -0.000008811 -0.000016119 -0.000043702 8 1 -0.000017217 0.000042351 0.000062828 9 1 -0.000022201 0.000015007 0.000024342 10 6 -0.000065089 -0.000262729 -0.000228605 11 6 0.000046145 -0.000058445 -0.000443194 12 1 -0.000000626 -0.000022785 -0.000025026 13 1 -0.000013943 0.000013090 0.000030826 14 1 -0.000037346 -0.000005653 -0.000157116 15 8 0.000114436 0.000101927 0.000706498 16 16 0.000345186 -0.000009608 0.000232570 17 8 0.000454117 0.000548562 -0.000223888 18 1 0.000045505 -0.000111060 -0.000018754 19 1 -0.000013787 -0.000048160 -0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706498 RMS 0.000200662 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056081490 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.08809 # 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 -2.768264 -1.093777 -0.001322 2 6 0 -1.550510 -1.398985 0.609047 3 6 0 -0.528024 -0.439303 0.655144 4 6 0 -0.732599 0.829432 0.076577 5 6 0 -1.959014 1.125934 -0.532736 6 6 0 -2.974941 0.168637 -0.569044 7 1 0 0.910361 -1.813473 1.515445 8 1 0 -3.557827 -1.843101 -0.041251 9 1 0 -1.390557 -2.385708 1.039310 10 6 0 0.798913 -0.749640 1.244979 11 6 0 0.360481 1.855351 0.106547 12 1 0 -2.119495 2.102417 -0.988147 13 1 0 -3.924483 0.401255 -1.047440 14 1 0 0.426272 2.342908 1.101574 15 8 0 1.674267 1.333347 -0.148003 16 16 0 2.062523 -0.290246 -0.012232 17 8 0 1.751950 -1.056235 -1.213385 18 1 0 0.238915 2.633218 -0.675373 19 1 0 0.985128 -0.171826 2.167937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424450 1.403065 0.000000 4 C 2.801559 2.432765 1.409354 0.000000 5 C 2.421653 2.801028 2.430794 1.401167 0.000000 6 C 1.399540 2.423704 2.802790 2.425196 1.396368 7 H 4.043616 2.655042 2.167352 3.428499 4.590041 8 H 1.089261 2.156258 3.411058 3.890787 3.407774 9 H 2.156404 1.088271 2.163340 3.420072 3.889229 10 C 3.794265 2.519096 1.484916 2.490815 3.779445 11 C 4.300934 3.807242 2.521079 1.499410 2.514118 12 H 3.407401 3.890320 3.419580 2.162778 1.089345 13 H 2.160169 3.408895 3.891178 3.410993 2.157116 14 H 4.819984 4.260518 2.975009 2.164304 3.137130 15 O 5.064438 4.293944 2.938949 2.469286 3.659477 16 S 4.897170 3.830052 2.679280 3.012353 4.295259 17 O 4.680047 3.787477 3.011693 3.375312 4.358486 18 H 4.836110 4.594610 3.434947 2.182410 2.668921 19 H 4.432114 3.219553 2.156320 2.885635 4.200689 6 7 8 9 10 6 C 0.000000 7 H 4.834194 0.000000 8 H 2.159956 4.731690 0.000000 9 H 3.409070 2.418343 2.481752 0.000000 10 C 4.286710 1.103320 4.672390 2.740948 0.000000 11 C 3.798219 3.968329 5.390132 4.682175 2.876495 12 H 2.155676 5.548171 4.304941 4.978474 4.651686 13 H 1.088395 5.903315 2.486762 4.306097 5.374962 14 H 4.368830 4.204894 5.890820 5.066020 3.118217 15 O 4.811337 3.640479 6.121767 4.963289 2.654332 16 S 5.088875 2.445709 5.830997 4.173783 1.840742 17 O 4.925342 2.954352 5.494251 4.088703 2.654399 18 H 4.051461 5.002358 5.903794 5.548418 3.930023 19 H 4.825881 1.768146 5.320913 3.437871 1.104716 11 12 13 14 15 11 C 0.000000 12 H 2.722072 0.000000 13 H 4.669796 2.481017 0.000000 14 H 1.110009 3.302378 5.226600 0.000000 15 O 1.436426 3.961053 5.746633 2.034244 0.000000 16 S 2.741285 4.915945 6.115069 3.294144 1.674882 17 O 3.486508 5.001590 5.862910 4.320953 2.617475 18 H 1.109619 2.437555 4.738562 1.810228 2.006993 19 H 2.957864 4.977121 5.896724 2.788070 2.846760 16 17 18 19 16 S 0.000000 17 O 1.458068 0.000000 18 H 3.508838 4.023779 0.000000 19 H 2.434736 3.578203 4.063191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335352 0.8049099 0.6714269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0527590283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000065 0.000052 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) = -0.767844116021E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256136 0.000114041 0.000335902 2 6 -0.000181005 0.000058579 0.000138693 3 6 -0.000070106 -0.000122678 -0.000154941 4 6 0.000028516 -0.000134614 -0.000249441 5 6 -0.000065529 -0.000124031 -0.000141389 6 6 -0.000149558 0.000062337 0.000170733 7 1 -0.000007497 -0.000011588 -0.000039481 8 1 -0.000011616 0.000038100 0.000052769 9 1 -0.000018104 0.000013801 0.000020254 10 6 -0.000054361 -0.000230026 -0.000198409 11 6 0.000058362 -0.000045945 -0.000396487 12 1 -0.000001293 -0.000019839 -0.000020103 13 1 -0.000010699 0.000011688 0.000026643 14 1 -0.000028999 -0.000013989 -0.000159217 15 8 0.000053751 0.000096267 0.000620735 16 16 0.000288248 -0.000011651 0.000194493 17 8 0.000391218 0.000476611 -0.000180407 18 1 0.000046626 -0.000112956 -0.000003398 19 1 -0.000011820 -0.000044106 -0.000016948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620735 RMS 0.000173145 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069001718 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 10.35381 # 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 -2.776457 -1.090305 0.009172 2 6 0 -1.556435 -1.397874 0.613576 3 6 0 -0.529383 -0.442382 0.650303 4 6 0 -0.731990 0.824968 0.068487 5 6 0 -1.960241 1.123023 -0.536996 6 6 0 -2.980509 0.170197 -0.563753 7 1 0 0.907296 -1.822827 1.502444 8 1 0 -3.569740 -1.836072 -0.022106 9 1 0 -1.398358 -2.383313 1.047505 10 6 0 0.797217 -0.757060 1.238708 11 6 0 0.359446 1.852992 0.093509 12 1 0 -2.119048 2.098073 -0.996124 13 1 0 -3.931514 0.404808 -1.038250 14 1 0 0.411792 2.357076 1.081295 15 8 0 1.679089 1.334011 -0.133948 16 16 0 2.066096 -0.290125 -0.009459 17 8 0 1.760981 -1.045568 -1.218720 18 1 0 0.243767 2.617503 -0.702544 19 1 0 0.981385 -0.185455 2.166159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395836 0.000000 3 C 2.424912 1.403264 0.000000 4 C 2.802077 2.432665 1.409161 0.000000 5 C 2.421431 2.800321 2.430540 1.401445 0.000000 6 C 1.399551 2.423414 2.803070 2.425756 1.396260 7 H 4.041842 2.653421 2.166984 3.428455 4.589130 8 H 1.089240 2.156271 3.411491 3.891293 3.407615 9 H 2.156192 1.088289 2.163353 3.419881 3.888540 10 C 3.793937 2.518156 1.484962 2.492128 3.780398 11 C 4.301627 3.809094 2.523644 1.499564 2.512238 12 H 3.407133 3.889641 3.419308 2.162897 1.089376 13 H 2.160234 3.408693 3.891457 3.411503 2.157083 14 H 4.816515 4.265247 2.984716 2.163648 3.125427 15 O 5.074415 4.300071 2.940744 2.472531 3.667654 16 S 4.908254 3.839012 2.682346 3.013103 4.299613 17 O 4.700858 3.806137 3.017093 3.372049 4.360622 18 H 4.834887 4.593055 3.433781 2.181691 2.668057 19 H 4.426368 3.212632 2.155517 2.890819 4.203846 6 7 8 9 10 6 C 0.000000 7 H 4.832840 0.000000 8 H 2.160020 4.729511 0.000000 9 H 3.408778 2.416020 2.481621 0.000000 10 C 4.287177 1.103418 4.671641 2.738942 0.000000 11 C 3.797248 3.974529 5.390831 4.684683 2.883660 12 H 2.155404 5.547526 4.304731 4.977814 4.653048 13 H 1.088393 5.901827 2.486960 4.305911 5.375442 14 H 4.358478 4.230187 5.886644 5.074354 3.141843 15 O 4.821935 3.638553 6.132874 4.968401 2.652256 16 S 5.097780 2.444963 5.844036 4.183425 1.840110 17 O 4.938501 2.955951 5.520268 4.111783 2.655378 18 H 4.050251 5.001877 5.902555 5.546837 3.932231 19 H 4.824470 1.768331 5.312794 3.427119 1.104906 11 12 13 14 15 11 C 0.000000 12 H 2.718510 0.000000 13 H 4.668024 2.480716 0.000000 14 H 1.110208 3.284494 5.212305 0.000000 15 O 1.436154 3.969003 5.758476 2.032122 0.000000 16 S 2.741570 4.918579 6.124758 3.306681 1.674242 17 O 3.476765 4.998664 5.877130 4.323004 2.616454 18 H 1.109757 2.436984 4.737266 1.810561 2.007686 19 H 2.972869 4.982692 5.895187 2.822380 2.843600 16 17 18 19 16 S 0.000000 17 O 1.458116 0.000000 18 H 3.500792 3.998308 0.000000 19 H 2.433284 3.578404 4.078003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392339 0.8021085 0.6694642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9584105575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 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) = -0.768756933777E-01 A.U. after 14 cycles NFock= 13 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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000209067 0.000097355 0.000280859 2 6 -0.000147645 0.000053193 0.000114107 3 6 -0.000060434 -0.000105585 -0.000129423 4 6 0.000025741 -0.000108579 -0.000206355 5 6 -0.000060348 -0.000105263 -0.000111123 6 6 -0.000121711 0.000057163 0.000147563 7 1 -0.000006301 -0.000007386 -0.000035233 8 1 -0.000006982 0.000033722 0.000043748 9 1 -0.000014400 0.000012394 0.000016445 10 6 -0.000044878 -0.000198753 -0.000169849 11 6 0.000071124 -0.000033490 -0.000353940 12 1 -0.000001857 -0.000016985 -0.000015749 13 1 -0.000007854 0.000010374 0.000023117 14 1 -0.000020986 -0.000023340 -0.000163432 15 8 -0.000000304 0.000093595 0.000543838 16 16 0.000237653 -0.000014288 0.000161335 17 8 0.000330188 0.000412389 -0.000142097 18 1 0.000048205 -0.000116533 0.000013062 19 1 -0.000010143 -0.000039984 -0.000016874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543838 RMS 0.000148892 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086549466 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.61952 # 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 -2.784303 -1.086872 0.019370 2 6 0 -1.562110 -1.396757 0.617934 3 6 0 -0.530675 -0.445384 0.645566 4 6 0 -0.731408 0.820597 0.060619 5 6 0 -1.961557 1.120259 -0.540875 6 6 0 -2.985945 0.171823 -0.558397 7 1 0 0.904259 -1.832227 1.489296 8 1 0 -3.581072 -1.829183 -0.003627 9 1 0 -1.405780 -2.380955 1.055347 10 6 0 0.795585 -0.764531 1.232457 11 6 0 0.358538 1.850561 0.079843 12 1 0 -2.118838 2.093957 -1.003456 13 1 0 -3.938389 0.408425 -1.028998 14 1 0 0.397426 2.372117 1.059367 15 8 0 1.683578 1.334575 -0.119624 16 16 0 2.069567 -0.290036 -0.006681 17 8 0 1.769785 -1.034877 -1.223899 18 1 0 0.249159 2.600601 -0.730930 19 1 0 0.977776 -0.199312 2.164426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.425380 1.403471 0.000000 4 C 2.802592 2.432556 1.408959 0.000000 5 C 2.421201 2.799601 2.430289 1.401733 0.000000 6 C 1.399567 2.423118 2.803359 2.426319 1.396141 7 H 4.040016 2.651770 2.166621 3.428411 4.588210 8 H 1.089217 2.156279 3.411931 3.891792 3.407444 9 H 2.155974 1.088308 2.163369 3.419678 3.887841 10 C 3.793559 2.517156 1.485013 2.493501 3.781398 11 C 4.302282 3.810972 2.526284 1.499726 2.510273 12 H 3.406860 3.888951 3.419033 2.163021 1.089407 13 H 2.160302 3.408485 3.891744 3.412019 2.157044 14 H 4.813481 4.270721 2.995149 2.163095 3.113313 15 O 5.083767 4.305654 2.942225 2.475645 3.675648 16 S 4.918911 3.847603 2.685297 3.013884 4.303981 17 O 4.721032 3.824242 3.022337 3.368789 4.362802 18 H 4.833457 4.591188 3.432333 2.180935 2.667358 19 H 4.420663 3.205703 2.154741 2.896123 4.207088 6 7 8 9 10 6 C 0.000000 7 H 4.831454 0.000000 8 H 2.160086 4.727264 0.000000 9 H 3.408484 2.413648 2.481485 0.000000 10 C 4.287643 1.103517 4.670815 2.736824 0.000000 11 C 3.796193 3.980866 5.391476 4.687233 2.891062 12 H 2.155123 5.546877 4.304511 4.977144 4.654474 13 H 1.088392 5.900302 2.487157 4.305722 5.375920 14 H 4.348063 4.256551 5.882969 5.083627 3.166552 15 O 4.832076 3.636563 6.143237 4.972912 2.650076 16 S 5.106457 2.444225 5.856509 4.192599 1.839467 17 O 4.951362 2.957419 5.545418 4.134139 2.656282 18 H 4.049028 5.000852 5.901070 5.544864 3.934157 19 H 4.823130 1.768507 5.304717 3.416279 1.105094 11 12 13 14 15 11 C 0.000000 12 H 2.714806 0.000000 13 H 4.666141 2.480411 0.000000 14 H 1.110405 3.265608 5.197754 0.000000 15 O 1.435883 3.976957 5.769855 2.029951 0.000000 16 S 2.741763 4.921353 6.134209 3.319574 1.673650 17 O 3.466571 4.995957 5.891041 4.324844 2.615560 18 H 1.109900 2.436876 4.736036 1.810898 2.008501 19 H 2.988465 4.988344 5.893723 2.858357 2.840396 16 17 18 19 16 S 0.000000 17 O 1.458175 0.000000 18 H 3.492020 3.971400 0.000000 19 H 2.431860 3.578574 4.093102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448728 0.7994289 0.6675665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8687390656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 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) = -0.769537605063E-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-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 -0.000168204 0.000081575 0.000232586 2 6 -0.000118543 0.000047484 0.000092008 3 6 -0.000051186 -0.000090124 -0.000107420 4 6 0.000024080 -0.000084385 -0.000169419 5 6 -0.000054774 -0.000088532 -0.000085108 6 6 -0.000097909 0.000052155 0.000127131 7 1 -0.000005222 -0.000003669 -0.000031145 8 1 -0.000003353 0.000029385 0.000035877 9 1 -0.000011202 0.000010897 0.000013089 10 6 -0.000036682 -0.000169908 -0.000143667 11 6 0.000084172 -0.000021284 -0.000315172 12 1 -0.000002253 -0.000014311 -0.000012041 13 1 -0.000005395 0.000009152 0.000020108 14 1 -0.000013222 -0.000033955 -0.000169704 15 8 -0.000048963 0.000093868 0.000475407 16 16 0.000193735 -0.000016873 0.000132766 17 8 0.000273468 0.000356219 -0.000109464 18 1 0.000050173 -0.000121734 0.000030891 19 1 -0.000008720 -0.000035957 -0.000016724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475407 RMS 0.000128256 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110054614 at pt 142 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.88523 # 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 -2.791763 -1.083517 0.029224 2 6 0 -1.567492 -1.395657 0.622080 3 6 0 -0.531882 -0.448297 0.640941 4 6 0 -0.730843 0.816336 0.052982 5 6 0 -1.962956 1.117661 -0.544339 6 6 0 -2.991231 0.173506 -0.552969 7 1 0 0.901263 -1.841610 1.476108 8 1 0 -3.591770 -1.822505 0.014092 9 1 0 -1.412767 -2.378671 1.062763 10 6 0 0.794026 -0.772010 1.226272 11 6 0 0.357796 1.848041 0.065494 12 1 0 -2.118876 2.090105 -1.010078 13 1 0 -3.945101 0.412096 -1.019659 14 1 0 0.383217 2.388078 1.035621 15 8 0 1.687737 1.335041 -0.105004 16 16 0 2.072923 -0.289993 -0.003892 17 8 0 1.778241 -1.024139 -1.228916 18 1 0 0.255169 2.582363 -0.760608 19 1 0 0.974299 -0.213300 2.162748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.425853 1.403686 0.000000 4 C 2.803105 2.432441 1.408751 0.000000 5 C 2.420967 2.798873 2.430038 1.402031 0.000000 6 C 1.399587 2.422817 2.803651 2.426883 1.396013 7 H 4.038145 2.650092 2.166271 3.428372 4.587291 8 H 1.089194 2.156281 3.412374 3.892287 3.407264 9 H 2.155749 1.088328 2.163385 3.419466 3.887135 10 C 3.793131 2.516099 1.485070 2.494930 3.782442 11 C 4.302914 3.812886 2.528999 1.499902 2.508235 12 H 3.406583 3.888252 3.418757 2.163150 1.089437 13 H 2.160372 3.408269 3.892035 3.412539 2.157000 14 H 4.810957 4.277024 3.006360 2.162656 3.100769 15 O 5.092481 4.310671 2.943372 2.478617 3.683454 16 S 4.929091 3.855769 2.688100 3.014681 4.308352 17 O 4.740398 3.841633 3.027314 3.365430 4.364918 18 H 4.831802 4.588961 3.430553 2.180137 2.666872 19 H 4.415022 3.198801 2.153996 2.901512 4.210374 6 7 8 9 10 6 C 0.000000 7 H 4.830047 0.000000 8 H 2.160153 4.724955 0.000000 9 H 3.408188 2.411228 2.481347 0.000000 10 C 4.288108 1.103614 4.669917 2.734599 0.000000 11 C 3.795069 3.987319 5.392088 4.689832 2.898684 12 H 2.154833 5.546237 4.304284 4.976467 4.655959 13 H 1.088390 5.898753 2.487353 4.305529 5.376396 14 H 4.337609 4.284000 5.879885 5.093937 3.192376 15 O 4.841754 3.634497 6.152843 4.976792 2.647768 16 S 5.114878 2.443502 5.868361 4.201233 1.838809 17 O 4.963781 2.958802 5.569513 4.155608 2.657103 18 H 4.047817 4.999187 5.899318 5.542432 3.935718 19 H 4.821843 1.768672 5.296720 3.405419 1.105279 11 12 13 14 15 11 C 0.000000 12 H 2.710969 0.000000 13 H 4.664163 2.480102 0.000000 14 H 1.110600 3.245634 5.182955 0.000000 15 O 1.435612 3.984919 5.780769 2.027729 0.000000 16 S 2.741836 4.924272 6.143397 3.332830 1.673119 17 O 3.455805 4.993389 5.904507 4.326367 2.614786 18 H 1.110048 2.437343 4.734916 1.811238 2.009448 19 H 3.004609 4.994020 5.892311 2.896025 2.837086 16 17 18 19 16 S 0.000000 17 O 1.458250 0.000000 18 H 3.482424 3.942831 0.000000 19 H 2.430470 3.578711 4.108393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504460 0.7968868 0.6657466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7847793245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000420 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 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) = -0.770203747077E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 -0.000133913 0.000067418 0.000191630 2 6 -0.000094233 0.000041914 0.000073276 3 6 -0.000042686 -0.000076483 -0.000088752 4 6 0.000023454 -0.000062347 -0.000138493 5 6 -0.000048822 -0.000074051 -0.000063686 6 6 -0.000077982 0.000047410 0.000109168 7 1 -0.000004274 -0.000000545 -0.000027416 8 1 -0.000000713 0.000025272 0.000029236 9 1 -0.000008580 0.000009427 0.000010295 10 6 -0.000029783 -0.000144356 -0.000120594 11 6 0.000097046 -0.000009596 -0.000280086 12 1 -0.000002448 -0.000011906 -0.000009018 13 1 -0.000003325 0.000008027 0.000017519 14 1 -0.000005667 -0.000045907 -0.000177708 15 8 -0.000092854 0.000096698 0.000415086 16 16 0.000156620 -0.000019020 0.000108376 17 8 0.000223297 0.000308502 -0.000082428 18 1 0.000052377 -0.000128270 0.000050080 19 1 -0.000007515 -0.000032188 -0.000016484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415086 RMS 0.000111563 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140459991 at pt 188 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 11.15093 # 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 -2.798811 -1.080266 0.038698 2 6 0 -1.572561 -1.394586 0.625999 3 6 0 -0.532994 -0.451112 0.636444 4 6 0 -0.730283 0.812196 0.045592 5 6 0 -1.964423 1.115238 -0.547378 6 6 0 -2.996347 0.175235 -0.547481 7 1 0 0.898317 -1.850928 1.462969 8 1 0 -3.601806 -1.816085 0.030987 9 1 0 -1.419293 -2.376482 1.069727 10 6 0 0.792546 -0.779461 1.220189 11 6 0 0.357254 1.845402 0.050452 12 1 0 -2.119147 2.086537 -1.015966 13 1 0 -3.951627 0.415807 -1.010250 14 1 0 0.369234 2.404926 1.009954 15 8 0 1.691556 1.335417 -0.090086 16 16 0 2.076152 -0.290001 -0.001093 17 8 0 1.786254 -1.013334 -1.233777 18 1 0 0.261861 2.562677 -0.791546 19 1 0 0.970958 -0.227340 2.161136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.426327 1.403906 0.000000 4 C 2.803617 2.432323 1.408537 0.000000 5 C 2.420729 2.798140 2.429789 1.402337 0.000000 6 C 1.399611 2.422511 2.803943 2.427447 1.395877 7 H 4.036238 2.648397 2.165936 3.428341 4.586383 8 H 1.089169 2.156278 3.412819 3.892777 3.407079 9 H 2.155520 1.088350 2.163403 3.419248 3.886426 10 C 3.792657 2.514990 1.485136 2.496409 3.783524 11 C 4.303536 3.814835 2.531779 1.500092 2.506137 12 H 3.406303 3.887548 3.418480 2.163283 1.089466 13 H 2.160442 3.408047 3.892325 3.413060 2.156950 14 H 4.808993 4.284190 3.018357 2.162342 3.087804 15 O 5.100539 4.315107 2.944172 2.481425 3.691039 16 S 4.938762 3.863478 2.690735 3.015477 4.312699 17 O 4.758833 3.858206 3.031951 3.361890 4.366868 18 H 4.829913 4.586336 3.428392 2.179297 2.666653 19 H 4.409466 3.191959 2.153285 2.906955 4.213672 6 7 8 9 10 6 C 0.000000 7 H 4.828628 0.000000 8 H 2.160223 4.722594 0.000000 9 H 3.407891 2.408768 2.481207 0.000000 10 C 4.288568 1.103708 4.668953 2.732279 0.000000 11 C 3.793892 3.993846 5.392682 4.692478 2.906488 12 H 2.154538 5.545614 4.304050 4.975787 4.657498 13 H 1.088388 5.897190 2.487547 4.305333 5.376867 14 H 4.327154 4.312475 5.877454 5.105318 3.219272 15 O 4.850944 3.632354 6.161680 4.980034 2.645325 16 S 5.123010 2.442798 5.879555 4.209299 1.838137 17 O 4.975638 2.960140 5.592426 4.176103 2.657838 18 H 4.046649 4.996781 5.897291 5.539487 3.936825 19 H 4.820600 1.768827 5.288839 3.394596 1.105463 11 12 13 14 15 11 C 0.000000 12 H 2.707019 0.000000 13 H 4.662111 2.479789 0.000000 14 H 1.110790 3.224557 5.167945 0.000000 15 O 1.435339 3.992855 5.791191 2.025456 0.000000 16 S 2.741755 4.927316 6.152291 3.346404 1.672668 17 O 3.444366 4.990871 5.917405 4.327445 2.614121 18 H 1.110200 2.438498 4.733959 1.811579 2.010532 19 H 3.021239 4.999676 5.890940 2.935323 2.833632 16 17 18 19 16 S 0.000000 17 O 1.458342 0.000000 18 H 3.471922 3.912441 0.000000 19 H 2.429119 3.578817 4.123754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559466 0.7944936 0.6640162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7074115402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 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) = -0.770773617268E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106358 0.000055525 0.000158158 2 6 -0.000074788 0.000036879 0.000058358 3 6 -0.000035267 -0.000064975 -0.000073339 4 6 0.000023654 -0.000042684 -0.000113487 5 6 -0.000042669 -0.000061895 -0.000046833 6 6 -0.000061877 0.000043003 0.000093726 7 1 -0.000003470 0.000001954 -0.000024143 8 1 0.000001030 0.000021561 0.000023842 9 1 -0.000006540 0.000008093 0.000008089 10 6 -0.000024184 -0.000122789 -0.000101136 11 6 0.000109088 0.000001190 -0.000248910 12 1 -0.000002450 -0.000009841 -0.000006670 13 1 -0.000001658 0.000007018 0.000015310 14 1 0.000001647 -0.000058979 -0.000186805 15 8 -0.000131973 0.000101448 0.000362582 16 16 0.000126474 -0.000020322 0.000088171 17 8 0.000181303 0.000269213 -0.000060935 18 1 0.000054575 -0.000135560 0.000070226 19 1 -0.000006539 -0.000028837 -0.000016205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362582 RMS 0.000098976 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177550531 at pt 186 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 11.41663 # 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 -2.805449 -1.077128 0.047784 2 6 0 -1.577320 -1.393551 0.629702 3 6 0 -0.534009 -0.453830 0.632087 4 6 0 -0.729723 0.808181 0.038460 5 6 0 -1.965931 1.112995 -0.550003 6 6 0 -3.001273 0.177003 -0.541956 7 1 0 0.895435 -1.860148 1.449929 8 1 0 -3.611191 -1.809940 0.047046 9 1 0 -1.425375 -2.374395 1.076258 10 6 0 0.791149 -0.786863 1.214232 11 6 0 0.356943 1.842608 0.034755 12 1 0 -2.119612 2.083257 -1.021142 13 1 0 -3.957940 0.419544 -1.000812 14 1 0 0.355562 2.422537 0.982352 15 8 0 1.695009 1.335710 -0.074905 16 16 0 2.079252 -0.290059 0.001713 17 8 0 1.793783 -1.002441 -1.238487 18 1 0 0.269275 2.541487 -0.823595 19 1 0 0.967755 -0.241382 2.159596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395369 0.000000 3 C 2.426798 1.404129 0.000000 4 C 2.804124 2.432203 1.408321 0.000000 5 C 2.420491 2.797409 2.429543 1.402645 0.000000 6 C 1.399638 2.422203 2.804233 2.428006 1.395736 7 H 4.034312 2.646696 2.165620 3.428318 4.585491 8 H 1.089144 2.156270 3.413262 3.893262 3.406890 9 H 2.155288 1.088372 2.163421 3.419027 3.885720 10 C 3.792146 2.513840 1.485210 2.497930 3.784637 11 C 4.304155 3.816813 2.534606 1.500298 2.504001 12 H 3.406025 3.886845 3.418203 2.163416 1.089494 13 H 2.160513 3.407821 3.892614 3.413577 2.156896 14 H 4.807604 4.292193 3.031090 2.162156 3.074466 15 O 5.107931 4.318967 2.944625 2.484042 3.698352 16 S 4.947919 3.870734 2.693200 3.016260 4.316997 17 O 4.776296 3.873942 3.036221 3.358128 4.368584 18 H 4.827795 4.583286 3.425814 2.178414 2.666756 19 H 4.404009 3.185197 2.152607 2.912427 4.216964 6 7 8 9 10 6 C 0.000000 7 H 4.827207 0.000000 8 H 2.160293 4.720199 0.000000 9 H 3.407595 2.406291 2.481065 0.000000 10 C 4.289021 1.103799 4.667935 2.729885 0.000000 11 C 3.792684 4.000387 5.393269 4.695157 2.914415 12 H 2.154240 5.545011 4.303814 4.975109 4.659079 13 H 1.088387 5.895623 2.487738 4.305136 5.377330 14 H 4.316744 4.341830 5.875695 5.117725 3.247114 15 O 4.859610 3.630145 6.169745 4.982655 2.642755 16 S 5.130835 2.442117 5.890097 4.216813 1.837451 17 O 4.986864 2.961465 5.614124 4.195626 2.658492 18 H 4.045565 4.993535 5.894994 5.535989 3.937386 19 H 4.819400 1.768972 5.281098 3.383850 1.105646 11 12 13 14 15 11 C 0.000000 12 H 2.702990 0.000000 13 H 4.660013 2.479476 0.000000 14 H 1.110972 3.202435 5.152787 0.000000 15 O 1.435058 4.000691 5.801077 2.023142 0.000000 16 S 2.741479 4.930449 6.160867 3.360199 1.672315 17 O 3.432194 4.988330 5.929658 4.327942 2.613548 18 H 1.110353 2.440447 4.733222 1.811916 2.011754 19 H 3.038265 5.005285 5.889607 2.976096 2.830038 16 17 18 19 16 S 0.000000 17 O 1.458451 0.000000 18 H 3.460464 3.880166 0.000000 19 H 2.427809 3.578897 4.139042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613717 0.7922523 0.6623826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6371543477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 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) = -0.771265545707E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.06D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085161 0.000046070 0.000132077 2 6 -0.000060139 0.000032565 0.000047089 3 6 -0.000029050 -0.000055535 -0.000061142 4 6 0.000024529 -0.000025816 -0.000094084 5 6 -0.000036918 -0.000052064 -0.000034162 6 6 -0.000049392 0.000039291 0.000080947 7 1 -0.000002823 0.000003857 -0.000021462 8 1 0.000002032 0.000018397 0.000019650 9 1 -0.000005043 0.000006965 0.000006441 10 6 -0.000019832 -0.000105553 -0.000085611 11 6 0.000119630 0.000010708 -0.000222229 12 1 -0.000002312 -0.000008148 -0.000004919 13 1 -0.000000406 0.000006157 0.000013479 14 1 0.000008627 -0.000072667 -0.000196037 15 8 -0.000165945 0.000107215 0.000317653 16 16 0.000103093 -0.000020815 0.000072117 17 8 0.000148399 0.000238177 -0.000044354 18 1 0.000056486 -0.000142781 0.000090484 19 1 -0.000005775 -0.000026024 -0.000015939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317653 RMS 0.000090324 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219298427 at pt 276 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 11.68233 # 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 -2.811704 -1.074092 0.056499 2 6 0 -1.581796 -1.392549 0.633214 3 6 0 -0.534937 -0.456459 0.627876 4 6 0 -0.729161 0.804285 0.031589 5 6 0 -1.967459 1.110929 -0.552244 6 6 0 -3.006006 0.178810 -0.536417 7 1 0 0.892622 -1.869265 1.436993 8 1 0 -3.619979 -1.804051 0.062309 9 1 0 -1.431062 -2.372405 1.082400 10 6 0 0.789832 -0.794210 1.208400 11 6 0 0.356882 1.839613 0.018480 12 1 0 -2.120226 2.080259 -1.025657 13 1 0 -3.964027 0.423306 -0.991388 14 1 0 0.342295 2.440703 0.952889 15 8 0 1.698065 1.335932 -0.059534 16 16 0 2.082231 -0.290156 0.004528 17 8 0 1.800858 -0.991452 -1.243053 18 1 0 0.277414 2.518801 -0.856510 19 1 0 0.964682 -0.255412 2.158124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427264 1.404353 0.000000 4 C 2.804623 2.432082 1.408104 0.000000 5 C 2.420256 2.796686 2.429302 1.402952 0.000000 6 C 1.399667 2.421896 2.804519 2.428554 1.395592 7 H 4.032381 2.645007 2.165322 3.428296 4.584615 8 H 1.089120 2.156259 3.413701 3.893737 3.406701 9 H 2.155055 1.088395 2.163441 3.418805 3.885022 10 C 3.791606 2.512662 1.485294 2.499482 3.785773 11 C 4.304772 3.818801 2.537450 1.500521 2.501852 12 H 3.405751 3.886150 3.417931 2.163548 1.089522 13 H 2.160582 3.407592 3.892898 3.414087 2.156840 14 H 4.806767 4.300946 3.044456 2.162099 3.060831 15 O 5.114655 4.322267 2.944740 2.486438 3.705328 16 S 4.956598 3.877578 2.695513 3.017028 4.321230 17 O 4.792849 3.888908 3.040154 3.354159 4.370062 18 H 4.825466 4.579804 3.422790 2.177494 2.667234 19 H 4.398654 3.178519 2.151961 2.917912 4.220241 6 7 8 9 10 6 C 0.000000 7 H 4.825791 0.000000 8 H 2.160364 4.717793 0.000000 9 H 3.407303 2.403829 2.480921 0.000000 10 C 4.289468 1.103886 4.666876 2.727443 0.000000 11 C 3.791463 4.006866 5.393851 4.697846 2.922393 12 H 2.153943 5.544425 4.303580 4.974441 4.660689 13 H 1.088385 5.894061 2.487924 4.304939 5.377786 14 H 4.306426 4.371847 5.874579 5.131040 3.275704 15 O 4.867713 3.627894 6.177048 4.984696 2.640084 16 S 5.138356 2.441457 5.900035 4.223836 1.836756 17 O 4.997479 2.962785 5.634693 4.214269 2.659079 18 H 4.044610 4.989365 5.892449 5.531921 3.937317 19 H 4.818242 1.769109 5.273503 3.373193 1.105827 11 12 13 14 15 11 C 0.000000 12 H 2.698924 0.000000 13 H 4.657898 2.479168 0.000000 14 H 1.111144 3.179398 5.137559 0.000000 15 O 1.434766 4.008336 5.810380 2.020799 0.000000 16 S 2.740975 4.933639 6.169126 3.374071 1.672079 17 O 3.419279 4.985737 5.941277 4.327731 2.613044 18 H 1.110504 2.443278 4.732771 1.812245 2.013107 19 H 3.055590 5.010836 5.888315 3.018110 2.826346 16 17 18 19 16 S 0.000000 17 O 1.458577 0.000000 18 H 3.448042 3.846060 0.000000 19 H 2.426541 3.578960 4.154108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667266 0.7901553 0.6608452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5739986412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000062 0.000049 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) = -0.771697253698E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-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 -0.000069793 0.000039156 0.000112693 2 6 -0.000049578 0.000029132 0.000039019 3 6 -0.000024145 -0.000048335 -0.000051969 4 6 0.000025640 -0.000011819 -0.000079988 5 6 -0.000031837 -0.000044298 -0.000024877 6 6 -0.000040355 0.000036316 0.000071097 7 1 -0.000002339 0.000005273 -0.000019431 8 1 0.000002492 0.000015856 0.000016547 9 1 -0.000004007 0.000006063 0.000005263 10 6 -0.000016603 -0.000092657 -0.000074004 11 6 0.000128116 0.000018569 -0.000200760 12 1 -0.000002102 -0.000006816 -0.000003651 13 1 0.000000453 0.000005478 0.000012046 14 1 0.000015129 -0.000086258 -0.000204393 15 8 -0.000194241 0.000112996 0.000280099 16 16 0.000085949 -0.000020618 0.000060211 17 8 0.000124597 0.000214877 -0.000031917 18 1 0.000057846 -0.000149076 0.000109791 19 1 -0.000005220 -0.000023837 -0.000015776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280099 RMS 0.000085021 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261791941 at pt 273 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 11.94803 # 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 -2.817629 -1.071134 0.064884 2 6 0 -1.586035 -1.391576 0.636563 3 6 0 -0.535796 -0.459017 0.623800 4 6 0 -0.728605 0.800499 0.024969 5 6 0 -1.968995 1.109038 -0.554135 6 6 0 -3.010560 0.180667 -0.530869 7 1 0 0.889881 -1.878292 1.424113 8 1 0 -3.628252 -1.798371 0.076864 9 1 0 -1.436424 -2.370501 1.088201 10 6 0 0.788586 -0.801512 1.202666 11 6 0 0.357073 1.836376 0.001727 12 1 0 -2.120947 2.077535 -1.029572 13 1 0 -3.969898 0.427109 -0.981993 14 1 0 0.329519 2.459170 0.921705 15 8 0 1.700683 1.336092 -0.044072 16 16 0 2.085109 -0.290272 0.007358 17 8 0 1.807583 -0.980373 -1.247475 18 1 0 0.286251 2.494680 -0.889992 19 1 0 0.961716 -0.269455 2.156707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395106 0.000000 3 C 2.427722 1.404575 0.000000 4 C 2.805107 2.431959 1.407889 0.000000 5 C 2.420024 2.795978 2.429070 1.403255 0.000000 6 C 1.399697 2.421594 2.804801 2.429087 1.395447 7 H 4.030464 2.643349 2.165041 3.428268 4.583752 8 H 1.089095 2.156246 3.414131 3.894197 3.406513 9 H 2.154822 1.088419 2.163463 3.418583 3.884340 10 C 3.791046 2.511469 1.485388 2.501056 3.786925 11 C 4.305384 3.820780 2.540279 1.500759 2.499718 12 H 3.405483 3.885468 3.417665 2.163676 1.089548 13 H 2.160650 3.407366 3.893179 3.414582 2.156781 14 H 4.806426 4.310325 3.058322 2.162164 3.046986 15 O 5.120718 4.325038 2.944539 2.488588 3.711907 16 S 4.964866 3.884079 2.697707 3.017794 4.325402 17 O 4.808650 3.903246 3.043831 3.350055 4.371373 18 H 4.822955 4.575895 3.419306 2.176543 2.668134 19 H 4.393388 3.171912 2.151344 2.923404 4.223502 6 7 8 9 10 6 C 0.000000 7 H 4.824387 0.000000 8 H 2.160435 4.715400 0.000000 9 H 3.407015 2.401417 2.480775 0.000000 10 C 4.289910 1.103972 4.665793 2.724977 0.000000 11 C 3.790248 4.013206 5.394428 4.700518 2.930343 12 H 2.153653 5.543846 4.303350 4.973787 4.662315 13 H 1.088383 5.892511 2.488105 4.304744 5.378236 14 H 4.296239 4.402272 5.874042 5.145095 3.304804 15 O 4.875222 3.625636 6.183611 4.986213 2.637353 16 S 5.145611 2.440814 5.909458 4.230458 1.836056 17 O 5.007598 2.964088 5.654317 4.232189 2.659612 18 H 4.043833 4.984209 5.889689 5.527282 3.936552 19 H 4.817120 1.769239 5.266036 3.362614 1.106007 11 12 13 14 15 11 C 0.000000 12 H 2.694869 0.000000 13 H 4.655794 2.478868 0.000000 14 H 1.111302 3.155616 5.122336 0.000000 15 O 1.434458 4.015695 5.819058 2.018445 0.000000 16 S 2.740214 4.936866 6.177100 3.387855 1.671972 17 O 3.405666 4.983135 5.952376 4.326716 2.612588 18 H 1.110650 2.447059 4.732666 1.812561 2.014578 19 H 3.073118 5.016328 5.887058 3.061094 2.822638 16 17 18 19 16 S 0.000000 17 O 1.458720 0.000000 18 H 3.434689 3.810280 0.000000 19 H 2.425314 3.579015 4.168821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720274 0.7881848 0.6593943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5173818321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 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) = -0.772085201772E-01 A.U. after 15 cycles NFock= 14 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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059270 0.000034464 0.000099186 2 6 -0.000042514 0.000026525 0.000033443 3 6 -0.000020451 -0.000043142 -0.000045577 4 6 0.000026744 -0.000000761 -0.000070580 5 6 -0.000027814 -0.000038326 -0.000018135 6 6 -0.000034350 0.000034343 0.000064209 7 1 -0.000002008 0.000006335 -0.000018043 8 1 0.000002588 0.000013926 0.000014377 9 1 -0.000003341 0.000005368 0.000004451 10 6 -0.000014327 -0.000083826 -0.000066021 11 6 0.000134265 0.000024461 -0.000185027 12 1 -0.000001883 -0.000005793 -0.000002744 13 1 0.000000986 0.000004993 0.000011029 14 1 0.000021013 -0.000099054 -0.000211098 15 8 -0.000216621 0.000117961 0.000249638 16 16 0.000074247 -0.000019888 0.000052364 17 8 0.000109105 0.000198537 -0.000022845 18 1 0.000058496 -0.000153813 0.000127172 19 1 -0.000004865 -0.000022310 -0.000015799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249638 RMS 0.000082211 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 = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300390099 at pt 359 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 12.21374 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 -2.556604 -1.162981 -0.211465 2 6 0 -1.470007 -1.393676 0.560481 3 6 0 -0.531256 -0.326015 0.904027 4 6 0 -0.805971 1.011839 0.374672 5 6 0 -1.980090 1.183196 -0.479166 6 6 0 -2.820333 0.158456 -0.747988 7 1 0 0.860342 -1.616460 1.904265 8 1 0 -3.260884 -1.957660 -0.457867 9 1 0 -1.256331 -2.385555 0.957870 10 6 0 0.625303 -0.610776 1.580027 11 6 0 0.070781 2.040168 0.556325 12 1 0 -2.154164 2.181271 -0.882389 13 1 0 -3.703071 0.286462 -1.370799 14 1 0 0.847633 2.051280 1.312996 15 8 0 1.741647 1.136388 -0.436825 16 16 0 2.028612 -0.271013 -0.276226 17 8 0 1.777338 -1.375454 -1.139729 18 1 0 -0.006895 2.972591 0.010920 19 1 0 1.205131 0.141106 2.102416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352705 0.000000 3 C 2.459037 1.462592 0.000000 4 C 2.852738 2.502393 1.464765 0.000000 5 C 2.430757 2.825123 2.507999 1.461834 0.000000 6 C 1.450382 2.438151 2.864216 2.458919 1.352171 7 H 4.044438 2.699244 2.145291 3.467594 4.646168 8 H 1.090064 2.135966 3.459463 3.941782 3.392030 9 H 2.133715 1.089679 2.184110 3.476382 3.914701 10 C 3.693089 2.458197 1.369561 2.476753 3.774478 11 C 4.213409 3.763686 2.466205 1.363507 2.452083 12 H 3.434548 3.915379 3.480172 2.182980 1.090433 13 H 2.181589 3.396951 3.950995 3.459195 2.137243 14 H 4.923848 4.219651 2.778511 2.166863 3.458530 15 O 4.879841 4.208392 3.017051 2.676639 3.722272 16 S 4.671617 3.768393 2.819388 3.178716 4.269145 17 O 4.437326 3.665556 3.256972 3.829629 4.593614 18 H 4.863479 4.637564 3.457368 2.148345 2.708434 19 H 4.604925 3.448113 2.160875 2.790664 4.230384 6 7 8 9 10 6 C 0.000000 7 H 4.871565 0.000000 8 H 2.180873 4.762414 0.000000 9 H 3.439193 2.442842 2.491112 0.000000 10 C 4.228922 1.082486 4.590159 2.660351 0.000000 11 C 3.687900 3.976340 5.302000 4.637833 2.895335 12 H 2.133922 5.592446 4.305323 5.004854 4.645908 13 H 1.087891 5.930590 2.462734 4.306845 5.314813 14 H 4.613503 3.715114 6.007285 4.923239 2.684637 15 O 4.675985 3.719620 5.882082 4.830851 2.892489 16 S 4.890733 2.815959 5.554866 4.096966 2.351678 17 O 4.862603 3.188239 5.117380 3.824051 3.051064 18 H 4.051015 5.039468 5.925840 5.582789 3.962611 19 H 4.932491 1.801994 5.559241 3.708477 1.083705 11 12 13 14 15 11 C 0.000000 12 H 2.653335 0.000000 13 H 4.585984 2.495588 0.000000 14 H 1.084516 3.721210 5.570121 0.000000 15 O 2.143586 4.058036 5.589243 2.167524 0.000000 16 S 3.141306 4.886384 5.861830 3.051783 1.445309 17 O 4.177967 5.307845 5.731512 4.315404 2.608581 18 H 1.083010 2.456614 4.773484 1.809540 2.574784 19 H 2.698812 4.935200 6.014549 2.097558 2.779601 16 17 18 19 16 S 0.000000 17 O 1.424278 0.000000 18 H 3.840144 4.838695 0.000000 19 H 2.550667 3.624760 3.722992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487082 0.8073773 0.6867532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6962925694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= 0.012928 0.005898 0.008276 Rot= 0.999984 -0.005552 -0.000731 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553598910881E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049609 -0.000014277 -0.000111612 2 6 0.000062166 -0.000032081 0.000014573 3 6 -0.000355143 0.000118944 0.000078208 4 6 -0.000466171 -0.000015210 0.000174141 5 6 -0.000113828 0.000091097 0.000047189 6 6 -0.000066733 -0.000146403 -0.000079187 7 1 -0.000089164 0.000012091 0.000134431 8 1 0.000004564 -0.000004699 -0.000012638 9 1 0.000001675 -0.000007784 -0.000009496 10 6 -0.000619247 0.000090210 0.001219137 11 6 -0.000876014 0.000846163 0.000975243 12 1 -0.000020034 -0.000000477 -0.000010423 13 1 0.000004636 -0.000016463 -0.000018505 14 1 -0.000146385 0.000058914 -0.000109826 15 8 0.001661817 -0.000082349 -0.000838792 16 16 0.001143329 -0.000570085 -0.001537635 17 8 0.000206223 -0.000367713 -0.000122490 18 1 -0.000209642 0.000093138 0.000211743 19 1 -0.000072437 -0.000053016 -0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661817 RMS 0.000470422 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 = 0.000002526 at pt 19 Maximum DWI gradient std dev = 0.073496199 at pt 26 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.26567 # 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 -2.556260 -1.164223 -0.212135 2 6 0 -1.470670 -1.394445 0.559756 3 6 0 -0.532279 -0.325709 0.907204 4 6 0 -0.808593 1.015346 0.377289 5 6 0 -1.983127 1.183538 -0.479308 6 6 0 -2.820762 0.158198 -0.749151 7 1 0 0.850443 -1.614241 1.919574 8 1 0 -3.260223 -1.958723 -0.459807 9 1 0 -1.256093 -2.386375 0.956700 10 6 0 0.613979 -0.609564 1.593966 11 6 0 0.054978 2.048616 0.567919 12 1 0 -2.157433 2.181414 -0.883042 13 1 0 -3.702784 0.284256 -1.373486 14 1 0 0.847714 2.052802 1.307342 15 8 0 1.757727 1.132541 -0.444168 16 16 0 2.033742 -0.272241 -0.283493 17 8 0 1.779285 -1.378835 -1.140931 18 1 0 -0.031780 2.986544 0.033829 19 1 0 1.204551 0.143589 2.101611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351786 0.000000 3 C 2.460188 1.464068 0.000000 4 C 2.855221 2.505741 1.468192 0.000000 5 C 2.431428 2.826352 2.511016 1.463414 0.000000 6 C 1.451601 2.438583 2.866152 2.460162 1.351210 7 H 4.043801 2.699070 2.144092 3.470702 4.648798 8 H 1.090016 2.135514 3.460799 3.944149 3.391925 9 H 2.133135 1.089740 2.184651 3.479610 3.915990 10 C 3.690537 2.455889 1.366062 2.478779 3.776062 11 C 4.213001 3.765944 2.469292 1.360051 2.449269 12 H 3.435472 3.916642 3.483069 2.183465 1.090477 13 H 2.182050 3.396733 3.952936 3.460643 2.136699 14 H 4.923931 4.221055 2.778814 2.164409 3.458526 15 O 4.892795 4.220908 3.032627 2.697132 3.741367 16 S 4.676414 3.775091 2.829326 3.189574 4.277017 17 O 4.439107 3.668076 3.263014 3.838516 4.599918 18 H 4.864398 4.641128 3.461835 2.146397 2.705901 19 H 4.605159 3.449590 2.159497 2.790339 4.231304 6 7 8 9 10 6 C 0.000000 7 H 4.872512 0.000000 8 H 2.181330 4.762111 0.000000 9 H 3.439908 2.441478 2.491168 0.000000 10 C 4.228132 1.082271 4.587773 2.657129 0.000000 11 C 3.684865 3.984502 5.301466 4.641035 2.903648 12 H 2.133386 5.595442 4.305346 5.006173 4.648210 13 H 1.087956 5.931308 2.462036 4.306778 5.314050 14 H 4.612635 3.717800 6.007520 4.924962 2.687932 15 O 4.690940 3.735672 5.893724 4.840280 2.914975 16 S 4.895745 2.838074 5.558901 4.102519 2.377891 17 O 4.865839 3.207000 5.118285 3.824750 3.070729 18 H 4.048582 5.049908 5.926397 5.587387 3.972785 19 H 4.932565 1.802358 5.560106 3.710297 1.083382 11 12 13 14 15 11 C 0.000000 12 H 2.649092 0.000000 13 H 4.582881 2.495567 0.000000 14 H 1.084064 3.720918 5.569706 0.000000 15 O 2.182399 4.076913 5.603606 2.177795 0.000000 16 S 3.166510 4.893448 5.865621 3.056672 1.440630 17 O 4.200097 5.314097 5.733501 4.317174 2.606329 18 H 1.082815 2.450978 4.770657 1.807544 2.620714 19 H 2.702380 4.935973 6.014817 2.098403 2.786579 16 17 18 19 16 S 0.000000 17 O 1.422848 0.000000 18 H 3.871273 4.869963 0.000000 19 H 2.559140 3.627970 3.726477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395721 0.8037537 0.6844408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3037378092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -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) = -0.585340199058E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-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 -0.000010804 -0.000095431 -0.000142156 2 6 -0.000001545 -0.000061978 -0.000033438 3 6 -0.000348117 0.000140112 0.000272505 4 6 -0.000534001 0.000216043 0.000316714 5 6 -0.000306856 0.000087252 0.000049080 6 6 -0.000083954 -0.000131811 -0.000139066 7 1 -0.000126333 0.000025280 0.000192150 8 1 0.000008880 -0.000011013 -0.000022857 9 1 0.000003525 -0.000008992 -0.000014328 10 6 -0.001198197 0.000187124 0.001786447 11 6 -0.001668210 0.001155555 0.001451415 12 1 -0.000035900 0.000000232 -0.000007892 13 1 0.000005761 -0.000024945 -0.000028986 14 1 -0.000112442 0.000059313 -0.000098272 15 8 0.002654881 -0.000390663 -0.001231733 16 16 0.001774650 -0.000644799 -0.002450069 17 8 0.000331181 -0.000594069 -0.000202970 18 1 -0.000288976 0.000115522 0.000298963 19 1 -0.000063546 -0.000022730 0.000004494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654881 RMS 0.000734852 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 = 0.000001787 at pt 14 Maximum DWI gradient std dev = 0.039600700 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53131 # 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 -2.555926 -1.165465 -0.213016 2 6 0 -1.471313 -1.395046 0.559099 3 6 0 -0.533712 -0.325114 0.910347 4 6 0 -0.811655 1.018678 0.380065 5 6 0 -1.986383 1.183905 -0.479139 6 6 0 -2.821302 0.157759 -0.750359 7 1 0 0.839785 -1.611472 1.935759 8 1 0 -3.259263 -1.960007 -0.462125 9 1 0 -1.255700 -2.387046 0.955449 10 6 0 0.602808 -0.607896 1.607791 11 6 0 0.039671 2.056744 0.579404 12 1 0 -2.161080 2.181564 -0.883335 13 1 0 -3.702449 0.281928 -1.376411 14 1 0 0.846591 2.055052 1.302805 15 8 0 1.773935 1.129154 -0.451293 16 16 0 2.039071 -0.273677 -0.290932 17 8 0 1.781301 -1.382521 -1.142236 18 1 0 -0.057039 3.000214 0.057285 19 1 0 1.202944 0.146273 2.101899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351019 0.000000 3 C 2.461195 1.465342 0.000000 4 C 2.857395 2.508638 1.471131 0.000000 5 C 2.432023 2.827405 2.513575 1.464759 0.000000 6 C 1.452613 2.438925 2.867783 2.461244 1.350417 7 H 4.043144 2.698743 2.143055 3.473489 4.651139 8 H 1.089971 2.135145 3.461962 3.946218 3.391857 9 H 2.132641 1.089792 2.185146 3.482413 3.917095 10 C 3.688335 2.453842 1.363111 2.480677 3.777530 11 C 4.212800 3.768069 2.472153 1.357230 2.446888 12 H 3.436253 3.917721 3.485550 2.183903 1.090513 13 H 2.182418 3.396529 3.954574 3.461893 2.136245 14 H 4.924080 4.222435 2.779290 2.162244 3.458318 15 O 4.906092 4.233688 3.048638 2.718204 3.760820 16 S 4.681384 3.781907 2.839883 3.201103 4.285353 17 O 4.440957 3.670722 3.269632 3.847932 4.606700 18 H 4.865221 4.644384 3.465940 2.144788 2.703535 19 H 4.605278 3.450732 2.158234 2.790056 4.232049 6 7 8 9 10 6 C 0.000000 7 H 4.873292 0.000000 8 H 2.181702 4.761672 0.000000 9 H 3.440483 2.439996 2.491213 0.000000 10 C 4.227485 1.082076 4.585668 2.654238 0.000000 11 C 3.682334 3.991954 5.301136 4.643993 2.911187 12 H 2.132924 5.598179 4.305350 5.007299 4.650362 13 H 1.088016 5.931891 2.461423 4.306690 5.313425 14 H 4.611794 3.720763 6.007805 4.926715 2.691419 15 O 4.706299 3.752557 5.905600 4.849873 2.937465 16 S 4.901065 2.861143 5.562856 4.107957 2.404101 17 O 4.869291 3.226906 5.118919 3.825275 3.090556 18 H 4.046355 5.059704 5.926873 5.591606 3.982200 19 H 4.932551 1.802541 5.560748 3.711736 1.083086 11 12 13 14 15 11 C 0.000000 12 H 2.645466 0.000000 13 H 4.580246 2.495509 0.000000 14 H 1.083712 3.720389 5.569195 0.000000 15 O 2.220457 4.096165 5.618222 2.189546 0.000000 16 S 3.191544 4.901063 5.869584 3.063493 1.436645 17 O 4.222069 5.320912 5.735569 4.320743 2.604989 18 H 1.082634 2.445801 4.767975 1.805878 2.666830 19 H 2.705752 4.936668 6.014975 2.099757 2.794794 16 17 18 19 16 S 0.000000 17 O 1.421513 0.000000 18 H 3.902986 4.901705 0.000000 19 H 2.569262 3.632646 3.730011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304453 0.8000293 0.6820499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9039044335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -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) = -0.627952327903E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-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 0.000008177 -0.000141252 -0.000188020 2 6 -0.000034083 -0.000057217 -0.000050547 3 6 -0.000400728 0.000183157 0.000373950 4 6 -0.000632138 0.000321455 0.000416038 5 6 -0.000443458 0.000090003 0.000093328 6 6 -0.000109779 -0.000149365 -0.000178289 7 1 -0.000153232 0.000040131 0.000229998 8 1 0.000014661 -0.000016813 -0.000032532 9 1 0.000005906 -0.000007834 -0.000017065 10 6 -0.001494104 0.000303403 0.002087412 11 6 -0.002031902 0.001286319 0.001705754 12 1 -0.000049156 0.000000981 -0.000002154 13 1 0.000007010 -0.000031109 -0.000037640 14 1 -0.000110327 0.000065004 -0.000081736 15 8 0.003223325 -0.000469914 -0.001407730 16 16 0.002191642 -0.000767406 -0.003008420 17 8 0.000412141 -0.000772577 -0.000268033 18 1 -0.000333067 0.000126402 0.000346748 19 1 -0.000070890 -0.000003367 0.000018937 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223325 RMS 0.000888134 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 = 0.000001221 at pt 14 Maximum DWI gradient std dev = 0.022545037 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79698 # 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 -2.555577 -1.166739 -0.214150 2 6 0 -1.471960 -1.395471 0.558512 3 6 0 -0.535588 -0.324211 0.913503 4 6 0 -0.815205 1.021874 0.383038 5 6 0 -1.989947 1.184305 -0.478599 6 6 0 -2.821978 0.157135 -0.751621 7 1 0 0.828554 -1.608023 1.952642 8 1 0 -3.257942 -1.961563 -0.464910 9 1 0 -1.255168 -2.387539 0.954171 10 6 0 0.591785 -0.605658 1.621439 11 6 0 0.024891 2.064474 0.590753 12 1 0 -2.165253 2.181762 -0.883107 13 1 0 -3.702091 0.279456 -1.379583 14 1 0 0.844254 2.057855 1.299526 15 8 0 1.790319 1.126183 -0.458121 16 16 0 2.044611 -0.275323 -0.298561 17 8 0 1.783406 -1.386519 -1.143663 18 1 0 -0.082198 3.013342 0.080910 19 1 0 1.200287 0.149376 2.103198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350389 0.000000 3 C 2.462075 1.466428 0.000000 4 C 2.859293 2.511110 1.473609 0.000000 5 C 2.432545 2.828277 2.515697 1.465886 0.000000 6 C 1.453439 2.439176 2.869131 2.462187 1.349776 7 H 4.042532 2.698360 2.142164 3.475911 4.653168 8 H 1.089928 2.134849 3.462969 3.948021 3.391826 9 H 2.132227 1.089837 2.185583 3.484804 3.918009 10 C 3.686474 2.452073 1.360645 2.482361 3.778818 11 C 4.212769 3.769989 2.474696 1.354962 2.444951 12 H 3.436904 3.918611 3.487624 2.184284 1.090541 13 H 2.182706 3.396332 3.955933 3.462965 2.135875 14 H 4.924233 4.223673 2.779787 2.160327 3.457964 15 O 4.919739 4.246734 3.065101 2.739925 3.780768 16 S 4.686521 3.788876 2.851126 3.213386 4.294250 17 O 4.442867 3.673539 3.276913 3.857973 4.614069 18 H 4.865977 4.647275 3.469587 2.143484 2.701468 19 H 4.605298 3.451596 2.157062 2.789697 4.232534 6 7 8 9 10 6 C 0.000000 7 H 4.873932 0.000000 8 H 2.182005 4.761197 0.000000 9 H 3.440928 2.438543 2.491254 0.000000 10 C 4.226943 1.081892 4.583855 2.651713 0.000000 11 C 3.680296 3.998481 5.300980 4.646616 2.917754 12 H 2.132532 5.600609 4.305345 5.008229 4.652281 13 H 1.088070 5.932373 2.460906 4.306588 5.312902 14 H 4.610987 3.723636 6.008075 4.928323 2.694748 15 O 4.722128 3.769968 5.917699 4.859610 2.959785 16 S 4.906728 2.884927 5.566700 4.113313 2.430273 17 O 4.873000 3.247755 5.119235 3.825687 3.110545 18 H 4.044431 5.068517 5.927305 5.595351 3.990569 19 H 4.932410 1.802582 5.561209 3.712878 1.082794 11 12 13 14 15 11 C 0.000000 12 H 2.642490 0.000000 13 H 4.578090 2.495421 0.000000 14 H 1.083402 3.719728 5.568625 0.000000 15 O 2.257712 4.115995 5.633171 2.202811 0.000000 16 S 3.216333 4.909370 5.873753 3.072207 1.433298 17 O 4.243811 5.328454 5.737753 4.326071 2.604552 18 H 1.082478 2.441305 4.765584 1.804521 2.712608 19 H 2.708624 4.937152 6.014981 2.101175 2.804041 16 17 18 19 16 S 0.000000 17 O 1.420276 0.000000 18 H 3.934797 4.933440 0.000000 19 H 2.581027 3.638833 3.733191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213854 0.7961965 0.6795763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4980049530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -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) = -0.676064231953E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-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 0.000025800 -0.000170708 -0.000232635 2 6 -0.000054772 -0.000037989 -0.000054483 3 6 -0.000451819 0.000226283 0.000434940 4 6 -0.000711609 0.000375666 0.000483217 5 6 -0.000546803 0.000091391 0.000148663 6 6 -0.000133536 -0.000166668 -0.000201011 7 1 -0.000167117 0.000053560 0.000247749 8 1 0.000020899 -0.000021736 -0.000041140 9 1 0.000008144 -0.000005428 -0.000018086 10 6 -0.001623105 0.000414945 0.002183791 11 6 -0.002163499 0.001290951 0.001794753 12 1 -0.000060237 0.000002027 0.000005932 13 1 0.000007477 -0.000034844 -0.000043017 14 1 -0.000110101 0.000068478 -0.000058590 15 8 0.003500865 -0.000481472 -0.001437748 16 16 0.002422947 -0.000856373 -0.003294322 17 8 0.000460201 -0.000884431 -0.000314182 18 1 -0.000345224 0.000122615 0.000362603 19 1 -0.000078511 0.000013730 0.000033566 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500865 RMS 0.000959496 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 = 0.000000837 at pt 33 Maximum DWI gradient std dev = 0.015853376 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.06267 # 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 -2.555178 -1.168061 -0.215551 2 6 0 -1.472616 -1.395725 0.557994 3 6 0 -0.537884 -0.323007 0.916721 4 6 0 -0.819242 1.024984 0.386224 5 6 0 -1.993862 1.184748 -0.477686 6 6 0 -2.822796 0.156349 -0.752931 7 1 0 0.816984 -1.603892 1.969925 8 1 0 -3.256217 -1.963397 -0.468207 9 1 0 -1.254507 -2.387848 0.952898 10 6 0 0.580917 -0.602840 1.634835 11 6 0 0.010582 2.071792 0.601935 12 1 0 -2.170028 2.182041 -0.882282 13 1 0 -3.701751 0.276847 -1.382947 14 1 0 0.840824 2.061050 1.297467 15 8 0 1.806905 1.123508 -0.464639 16 16 0 2.050344 -0.277158 -0.306343 17 8 0 1.785602 -1.390766 -1.145218 18 1 0 -0.106891 3.025753 0.104326 19 1 0 1.196693 0.152984 2.105352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349868 0.000000 3 C 2.462850 1.467355 0.000000 4 C 2.860953 2.513212 1.475693 0.000000 5 C 2.433002 2.828988 2.517453 1.466832 0.000000 6 C 1.454118 2.439353 2.870251 2.463012 1.349258 7 H 4.041995 2.697989 2.141395 3.477978 4.654908 8 H 1.089886 2.134614 3.463848 3.949598 3.391821 9 H 2.131877 1.089875 2.185961 3.486832 3.918757 10 C 3.684901 2.450561 1.358569 2.483805 3.779908 11 C 4.212845 3.771668 2.476887 1.353125 2.443405 12 H 3.437449 3.919335 3.489351 2.184608 1.090562 13 H 2.182935 3.396145 3.957064 3.463890 2.135572 14 H 4.924348 4.224703 2.780203 2.158614 3.457530 15 O 4.933670 4.259996 3.081980 2.762304 3.801282 16 S 4.691778 3.795987 2.863025 3.226413 4.303734 17 O 4.444800 3.676539 3.284858 3.868639 4.622036 18 H 4.866673 4.649783 3.472741 2.142425 2.699759 19 H 4.605246 3.452249 2.155961 2.789226 4.232761 6 7 8 9 10 6 C 0.000000 7 H 4.874463 0.000000 8 H 2.182257 4.760745 0.000000 9 H 3.441267 2.437212 2.491293 0.000000 10 C 4.226471 1.081720 4.582303 2.649542 0.000000 11 C 3.678671 4.004040 5.300938 4.648872 2.923324 12 H 2.132197 5.602732 4.305337 5.008987 4.653938 13 H 1.088119 5.932782 2.460477 4.306481 5.312448 14 H 4.610220 3.726200 6.008288 4.929688 2.697717 15 O 4.738421 3.787579 5.929941 4.869422 2.981797 16 S 4.912724 2.909089 5.570386 4.118584 2.456309 17 O 4.876965 3.269213 5.119199 3.826032 3.130620 18 H 4.042834 5.076181 5.927703 5.598586 3.997777 19 H 4.932148 1.802535 5.561536 3.713806 1.082514 11 12 13 14 15 11 C 0.000000 12 H 2.640098 0.000000 13 H 4.576353 2.495317 0.000000 14 H 1.083135 3.719029 5.568033 0.000000 15 O 2.294253 4.136534 5.648488 2.217502 0.000000 16 S 3.240858 4.918425 5.878146 3.082589 1.430449 17 O 4.265272 5.336768 5.740078 4.332937 2.604844 18 H 1.082338 2.437577 4.763558 1.803442 2.757692 19 H 2.710894 4.937392 6.014843 2.102388 2.814096 16 17 18 19 16 S 0.000000 17 O 1.419127 0.000000 18 H 3.966299 4.964728 0.000000 19 H 2.594228 3.646393 3.735805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124600 0.7922657 0.6770267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0885485912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -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) = -0.726065554267E-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-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 0.000043986 -0.000188804 -0.000272692 2 6 -0.000066891 -0.000013882 -0.000050514 3 6 -0.000495837 0.000264262 0.000469551 4 6 -0.000771969 0.000397550 0.000525434 5 6 -0.000623692 0.000092919 0.000204496 6 6 -0.000154236 -0.000179830 -0.000210518 7 1 -0.000170080 0.000064451 0.000249694 8 1 0.000027089 -0.000025599 -0.000048514 9 1 0.000009967 -0.000002590 -0.000017798 10 6 -0.001640159 0.000510351 0.002146584 11 6 -0.002151128 0.001223180 0.001776077 12 1 -0.000069462 0.000003342 0.000014988 13 1 0.000007090 -0.000036722 -0.000045430 14 1 -0.000110597 0.000069237 -0.000034749 15 8 0.003583329 -0.000465221 -0.001380329 16 16 0.002518669 -0.000914319 -0.003380593 17 8 0.000484016 -0.000937718 -0.000346185 18 1 -0.000335424 0.000111315 0.000355012 19 1 -0.000084673 0.000028078 0.000045488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583329 RMS 0.000975601 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= -0.0002760544 Current lowest Hessian eigenvalue = 0.0000119695 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 67 Maximum DWI gradient std dev = 0.012432567 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.32836 # 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 -2.554695 -1.169446 -0.217231 2 6 0 -1.473282 -1.395820 0.557545 3 6 0 -0.540591 -0.321510 0.920044 4 6 0 -0.823769 1.028048 0.389632 5 6 0 -1.998171 1.185245 -0.476394 6 6 0 -2.823764 0.155422 -0.754276 7 1 0 0.805295 -1.599102 1.987322 8 1 0 -3.254048 -1.965518 -0.472060 9 1 0 -1.253723 -2.387975 0.951655 10 6 0 0.570217 -0.599448 1.647913 11 6 0 -0.003303 2.078706 0.612910 12 1 0 -2.175478 2.182433 -0.880792 13 1 0 -3.701473 0.274105 -1.386447 14 1 0 0.836398 2.064516 1.296568 15 8 0 1.823712 1.121027 -0.470843 16 16 0 2.056255 -0.279175 -0.314234 17 8 0 1.787891 -1.395198 -1.146913 18 1 0 -0.130834 3.037348 0.127197 19 1 0 1.192262 0.157151 2.108223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349436 0.000000 3 C 2.463534 1.468148 0.000000 4 C 2.862405 2.514994 1.477442 0.000000 5 C 2.433404 2.829565 2.518906 1.467628 0.000000 6 C 1.454678 2.439473 2.871182 2.463733 1.348836 7 H 4.041558 2.697684 2.140732 3.479710 4.656383 8 H 1.089846 2.134425 3.464615 3.950975 3.391837 9 H 2.131581 1.089909 2.186283 3.488545 3.919366 10 C 3.683576 2.449285 1.356812 2.484997 3.780797 11 C 4.212983 3.773093 2.478719 1.351629 2.442202 12 H 3.437907 3.919922 3.490787 2.184880 1.090577 13 H 2.183118 3.395967 3.958008 3.464688 2.135325 14 H 4.924389 4.225482 2.780466 2.157071 3.457064 15 O 4.947831 4.273438 3.099260 2.785358 3.822427 16 S 4.697111 3.803225 2.875560 3.240185 4.313837 17 O 4.446721 3.679732 3.293470 3.879931 4.630610 18 H 4.867324 4.651918 3.475404 2.141569 2.698435 19 H 4.605137 3.452745 2.154917 2.788620 4.232740 6 7 8 9 10 6 C 0.000000 7 H 4.874914 0.000000 8 H 2.182470 4.760366 0.000000 9 H 3.441526 2.436080 2.491332 0.000000 10 C 4.226044 1.081558 4.580986 2.647709 0.000000 11 C 3.677393 4.008629 5.300967 4.650757 2.927911 12 H 2.131913 5.604560 4.305330 5.009603 4.655325 13 H 1.088163 5.933143 2.460123 4.306376 5.312040 14 H 4.609489 3.728297 6.008408 4.930745 2.700184 15 O 4.755183 3.805108 5.942257 4.879263 3.003399 16 S 4.919054 2.933303 5.573865 4.123769 2.482116 17 O 4.881183 3.290973 5.118773 3.826358 3.150714 18 H 4.041579 5.082624 5.928089 5.601316 4.003789 19 H 4.931772 1.802438 5.561767 3.714588 1.082251 11 12 13 14 15 11 C 0.000000 12 H 2.638229 0.000000 13 H 4.574984 2.495208 0.000000 14 H 1.082907 3.718360 5.567443 0.000000 15 O 2.330161 4.157904 5.664211 2.233540 0.000000 16 S 3.265114 4.928292 5.882787 3.094450 1.427994 17 O 4.286416 5.345891 5.742566 4.341147 2.605714 18 H 1.082208 2.434644 4.761942 1.802601 2.801819 19 H 2.712510 4.937373 6.014569 2.103203 2.824778 16 17 18 19 16 S 0.000000 17 O 1.418056 0.000000 18 H 3.997191 4.995230 0.000000 19 H 2.608670 3.655198 3.737724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037190 0.7882459 0.6744048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6773424733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -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) = -0.775609318652E-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062980 -0.000198858 -0.000305818 2 6 -0.000073040 0.000009614 -0.000042568 3 6 -0.000529136 0.000293959 0.000486747 4 6 -0.000812928 0.000400326 0.000548253 5 6 -0.000679230 0.000094666 0.000254631 6 6 -0.000171240 -0.000187017 -0.000209444 7 1 -0.000164652 0.000072161 0.000239999 8 1 0.000032884 -0.000028323 -0.000054527 9 1 0.000011319 0.000000195 -0.000016657 10 6 -0.001585892 0.000583323 0.002026357 11 6 -0.002055502 0.001118861 0.001688656 12 1 -0.000076940 0.000004751 0.000023981 13 1 0.000005967 -0.000037190 -0.000045362 14 1 -0.000109986 0.000067578 -0.000013063 15 8 0.003537421 -0.000442493 -0.001275239 16 16 0.002518808 -0.000945542 -0.003322953 17 8 0.000489691 -0.000942905 -0.000368463 18 1 -0.000312127 0.000097221 0.000331591 19 1 -0.000088398 0.000039675 0.000053878 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537421 RMS 0.000955447 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010540546 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.59405 # 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 -2.554099 -1.170901 -0.219198 2 6 0 -1.473958 -1.395767 0.557164 3 6 0 -0.543698 -0.319731 0.923503 4 6 0 -0.828790 1.031101 0.393270 5 6 0 -2.002909 1.185809 -0.474719 6 6 0 -2.824892 0.154372 -0.755641 7 1 0 0.793691 -1.593696 2.004568 8 1 0 -3.251396 -1.967927 -0.476506 9 1 0 -1.252823 -2.387927 0.950459 10 6 0 0.559704 -0.595504 1.660615 11 6 0 -0.016810 2.085239 0.623630 12 1 0 -2.181667 2.182962 -0.878589 13 1 0 -3.701299 0.271237 -1.390020 14 1 0 0.831074 2.068172 1.296738 15 8 0 1.840759 1.118653 -0.476735 16 16 0 2.062334 -0.281372 -0.322179 17 8 0 1.790268 -1.399750 -1.148771 18 1 0 -0.153840 3.048092 0.149239 19 1 0 1.187090 0.161901 2.111688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349077 0.000000 3 C 2.464136 1.468823 0.000000 4 C 2.863673 2.516504 1.478909 0.000000 5 C 2.433759 2.830036 2.520113 1.468296 0.000000 6 C 1.455145 2.439551 2.871958 2.464361 1.348494 7 H 4.041236 2.697478 2.140163 3.481133 4.657626 8 H 1.089808 2.134274 3.465285 3.952177 3.391868 9 H 2.131331 1.089937 2.186555 3.489988 3.919866 10 C 3.682465 2.448225 1.355316 2.485945 3.781496 11 C 4.213151 3.774269 2.480205 1.350402 2.441298 12 H 3.438298 3.920400 3.491983 2.185105 1.090587 13 H 2.183267 3.395804 3.958798 3.465376 2.135123 14 H 4.924333 4.225993 2.780537 2.155671 3.456600 15 O 4.962173 4.287028 3.116930 2.809104 3.844255 16 S 4.702480 3.810575 2.888702 3.254697 4.324591 17 O 4.448596 3.683124 3.302750 3.891836 4.639790 18 H 4.867946 4.653709 3.477601 2.140879 2.697495 19 H 4.604985 3.453122 2.153922 2.787874 4.232491 6 7 8 9 10 6 C 0.000000 7 H 4.875309 0.000000 8 H 2.182653 4.760096 0.000000 9 H 3.441724 2.435194 2.491370 0.000000 10 C 4.225647 1.081406 4.579881 2.646196 0.000000 11 C 3.676407 4.012289 5.301038 4.652286 2.931569 12 H 2.131674 5.606112 4.305330 5.010109 4.656452 13 H 1.088202 5.933477 2.459833 4.306279 5.311663 14 H 4.608794 3.729838 6.008415 4.931466 2.702077 15 O 4.772413 3.822310 5.954580 4.889094 3.024518 16 S 4.925723 2.957262 5.577097 4.128856 2.507599 17 O 4.885647 3.312753 5.117924 3.826705 3.170765 18 H 4.040662 5.087854 5.928479 5.603573 4.008641 19 H 4.931291 1.802320 5.561931 3.715273 1.082009 11 12 13 14 15 11 C 0.000000 12 H 2.636820 0.000000 13 H 4.573932 2.495102 0.000000 14 H 1.082716 3.717773 5.566871 0.000000 15 O 2.365513 4.180209 5.680371 2.250835 0.000000 16 S 3.289110 4.939036 5.887710 3.107612 1.425852 17 O 4.307213 5.355846 5.745234 4.350523 2.607016 18 H 1.082086 2.432481 4.760747 1.801959 2.844820 19 H 2.713470 4.937101 6.014172 2.103511 2.835947 16 17 18 19 16 S 0.000000 17 O 1.417054 0.000000 18 H 4.027281 5.024707 0.000000 19 H 2.624167 3.665128 3.738904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952001 0.7841460 0.6717123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2657352228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -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) = -0.823230916444E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.88D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081780 -0.000202918 -0.000330622 2 6 -0.000074857 0.000029877 -0.000033447 3 6 -0.000550466 0.000314419 0.000491236 4 6 -0.000835583 0.000391892 0.000555701 5 6 -0.000716985 0.000096247 0.000296242 6 6 -0.000184508 -0.000188191 -0.000200009 7 1 -0.000153469 0.000076536 0.000222574 8 1 0.000038022 -0.000029906 -0.000059056 9 1 0.000012270 0.000002667 -0.000015101 10 6 -0.001488623 0.000631693 0.001859282 11 6 -0.001915797 0.001001672 0.001559839 12 1 -0.000082711 0.000006028 0.000032188 13 1 0.000004322 -0.000036611 -0.000043395 14 1 -0.000107792 0.000064333 0.000004792 15 8 0.003409574 -0.000421804 -0.001148760 16 16 0.002454693 -0.000956134 -0.003164742 17 8 0.000481756 -0.000911490 -0.000384567 18 1 -0.000282047 0.000083227 0.000298959 19 1 -0.000089577 0.000048463 0.000058885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409574 RMS 0.000912472 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 = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009162070 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85974 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553367 -1.172432 -0.221453 2 6 0 -1.474640 -1.395579 0.556846 3 6 0 -0.547189 -0.317681 0.927117 4 6 0 -0.834299 1.034171 0.397137 5 6 0 -2.008104 1.186447 -0.472657 6 6 0 -2.826191 0.153216 -0.757002 7 1 0 0.782344 -1.587739 2.021428 8 1 0 -3.248235 -1.970620 -0.481566 9 1 0 -1.251804 -2.387714 0.949315 10 6 0 0.549397 -0.591050 1.672893 11 6 0 -0.029983 2.091433 0.634042 12 1 0 -2.188648 2.183645 -0.875636 13 1 0 -3.701272 0.268251 -1.393604 14 1 0 0.824950 2.071975 1.297849 15 8 0 1.858054 1.116312 -0.482328 16 16 0 2.068576 -0.283755 -0.330116 17 8 0 1.792726 -1.404355 -1.150816 18 1 0 -0.175813 3.058007 0.170224 19 1 0 1.181265 0.167228 2.115642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348776 0.000000 3 C 2.464663 1.469398 0.000000 4 C 2.864776 2.517783 1.480140 0.000000 5 C 2.434075 2.830427 2.521119 1.468859 0.000000 6 C 1.455536 2.439601 2.872604 2.464904 1.348215 7 H 4.041035 2.697388 2.139678 3.482279 4.658666 8 H 1.089772 2.134153 3.465868 3.953223 3.391913 9 H 2.131120 1.089962 2.186781 3.491204 3.920283 10 C 3.681535 2.447357 1.354036 2.486667 3.782023 11 C 4.213331 3.775215 2.481376 1.349390 2.440645 12 H 3.438637 3.920798 3.492984 2.185292 1.090592 13 H 2.183390 3.395656 3.959457 3.465966 2.134957 14 H 4.924173 4.226243 2.780407 2.154397 3.456161 15 O 4.976650 4.300737 3.134975 2.833544 3.866807 16 S 4.707857 3.818015 2.902415 3.269940 4.336027 17 O 4.450397 3.686715 3.312683 3.904334 4.649566 18 H 4.868551 4.655197 3.479379 2.140328 2.696910 19 H 4.604800 3.453410 2.152970 2.786996 4.232042 6 7 8 9 10 6 C 0.000000 7 H 4.875666 0.000000 8 H 2.182811 4.759952 0.000000 9 H 3.441879 2.434573 2.491410 0.000000 10 C 4.225272 1.081263 4.578965 2.644976 0.000000 11 C 3.675659 4.015100 5.301132 4.653494 2.934384 12 H 2.131473 5.607415 4.305337 5.010533 4.657340 13 H 1.088238 5.933798 2.459593 4.306194 5.311308 14 H 4.608132 3.730802 6.008305 4.931856 2.703384 15 O 4.790111 3.838989 5.966854 4.898879 3.045102 16 S 4.932740 2.980693 5.580048 4.133825 2.532663 17 O 4.890350 3.334311 5.116624 3.827102 3.190715 18 H 4.040058 5.091952 5.928886 5.605409 4.012425 19 H 4.930718 1.802199 5.562046 3.715895 1.081789 11 12 13 14 15 11 C 0.000000 12 H 2.635804 0.000000 13 H 4.573150 2.495006 0.000000 14 H 1.082557 3.717294 5.566329 0.000000 15 O 2.400380 4.203533 5.696994 2.269279 0.000000 16 S 3.312864 4.950718 5.892950 3.121913 1.423965 17 O 4.327646 5.366638 5.748093 4.360897 2.608622 18 H 1.081969 2.431016 4.759953 1.801478 2.886627 19 H 2.713822 4.936597 6.013666 2.103285 2.847499 16 17 18 19 16 S 0.000000 17 O 1.416116 0.000000 18 H 4.056475 5.053015 0.000000 19 H 2.640538 3.676072 3.739373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869319 0.7799750 0.6689500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8547287093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.868079190650E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-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 0.000098949 -0.000202195 -0.000346410 2 6 -0.000073256 0.000045988 -0.000025216 3 6 -0.000559660 0.000325991 0.000485278 4 6 -0.000841666 0.000376965 0.000550748 5 6 -0.000739654 0.000097112 0.000328394 6 6 -0.000194383 -0.000184217 -0.000184142 7 1 -0.000138891 0.000077799 0.000200736 8 1 0.000042299 -0.000030402 -0.000061989 9 1 0.000012935 0.000004717 -0.000013489 10 6 -0.001368164 0.000656279 0.001670671 11 6 -0.001757325 0.000886301 0.001409109 12 1 -0.000086827 0.000006978 0.000039181 13 1 0.000002344 -0.000035283 -0.000040073 14 1 -0.000104065 0.000060358 0.000018138 15 8 0.003232279 -0.000405798 -0.001017331 16 16 0.002349773 -0.000951640 -0.002940266 17 8 0.000463836 -0.000854259 -0.000396702 18 1 -0.000250026 0.000070782 0.000262299 19 1 -0.000088497 0.000054524 0.000061064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232279 RMS 0.000856170 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008093334 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12544 # 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 -2.552486 -1.174038 -0.223989 2 6 0 -1.475319 -1.395267 0.556580 3 6 0 -0.551041 -0.315374 0.930887 4 6 0 -0.840285 1.037280 0.401223 5 6 0 -2.013779 1.187166 -0.470207 6 6 0 -2.827675 0.151970 -0.758332 7 1 0 0.771390 -1.581311 2.037702 8 1 0 -3.244554 -1.973585 -0.487236 9 1 0 -1.250658 -2.387345 0.948210 10 6 0 0.539320 -0.586135 1.684705 11 6 0 -0.042868 2.097340 0.644090 12 1 0 -2.196461 2.184490 -0.871914 13 1 0 -3.701432 0.265158 -1.397134 14 1 0 0.818122 2.075917 1.299746 15 8 0 1.875603 1.113941 -0.487633 16 16 0 2.074975 -0.286329 -0.337979 17 8 0 1.795255 -1.408949 -1.153077 18 1 0 -0.196747 3.067151 0.189993 19 1 0 1.174873 0.173099 2.119998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.465121 1.469886 0.000000 4 C 2.865737 2.518867 1.481175 0.000000 5 C 2.434361 2.830758 2.521962 1.469335 0.000000 6 C 1.455867 2.439632 2.873140 2.465372 1.347988 7 H 4.040949 2.697413 2.139266 3.483185 4.659532 8 H 1.089740 2.134056 3.466374 3.954134 3.391967 9 H 2.130943 1.089984 2.186968 3.492228 3.920637 10 C 3.680761 2.446657 1.352937 2.487189 3.782401 11 C 4.213509 3.775961 2.482273 1.348550 2.440198 12 H 3.438934 3.921135 3.493825 2.185447 1.090594 13 H 2.183491 3.395525 3.960008 3.466472 2.134822 14 H 4.923918 4.226261 2.780096 2.153236 3.455760 15 O 4.991225 4.314532 3.153370 2.858670 3.890110 16 S 4.713217 3.825516 2.916646 3.285895 4.348170 17 O 4.452104 3.690497 3.323239 3.917392 4.659921 18 H 4.869145 4.656427 3.480793 2.139892 2.696631 19 H 4.604590 3.453631 2.152062 2.786011 4.231430 6 7 8 9 10 6 C 0.000000 7 H 4.875996 0.000000 8 H 2.182948 4.759937 0.000000 9 H 3.442004 2.434207 2.491450 0.000000 10 C 4.224912 1.081128 4.578214 2.644013 0.000000 11 C 3.675106 4.017169 5.301238 4.654422 2.936471 12 H 2.131306 5.608498 4.305352 5.010895 4.658020 13 H 1.088270 5.934112 2.459394 4.306124 5.310971 14 H 4.607503 3.731230 6.008086 4.931950 2.704153 15 O 4.808273 3.854995 5.979032 4.908580 3.065121 16 S 4.940119 3.003360 5.582696 4.138646 2.557219 17 O 4.895280 3.355455 5.114863 3.827564 3.210514 18 H 4.039726 5.095048 5.929316 5.606884 4.015278 19 H 4.930073 1.802089 5.562127 3.716471 1.081593 11 12 13 14 15 11 C 0.000000 12 H 2.635114 0.000000 13 H 4.572590 2.494921 0.000000 14 H 1.082427 3.716934 5.565823 0.000000 15 O 2.434831 4.227936 5.714101 2.288752 0.000000 16 S 3.336405 4.963385 5.898545 3.137200 1.422288 17 O 4.347709 5.378257 5.751153 4.372118 2.610412 18 H 1.081858 2.430143 4.759513 1.801126 2.927258 19 H 2.713651 4.935901 6.013073 2.102570 2.859362 16 17 18 19 16 S 0.000000 17 O 1.415240 0.000000 18 H 4.084765 5.080097 0.000000 19 H 2.657613 3.687922 3.739224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789369 0.7757425 0.6661179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4450929529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909723851487E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.78D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000113132 -0.000197564 -0.000353035 2 6 -0.000068757 0.000057960 -0.000019381 3 6 -0.000557210 0.000329642 0.000470150 4 6 -0.000833280 0.000358446 0.000535659 5 6 -0.000749527 0.000096765 0.000351109 6 6 -0.000201483 -0.000176237 -0.000163493 7 1 -0.000122846 0.000076465 0.000177091 8 1 0.000045563 -0.000029907 -0.000063268 9 1 0.000013469 0.000006327 -0.000012103 10 6 -0.001238200 0.000660020 0.001477659 11 6 -0.001596032 0.000780854 0.001250429 12 1 -0.000089368 0.000007466 0.000044739 13 1 0.000000186 -0.000033447 -0.000035855 14 1 -0.000099152 0.000056314 0.000027006 15 8 0.003028301 -0.000394314 -0.000890454 16 16 0.002221067 -0.000936395 -0.002676722 17 8 0.000438946 -0.000780830 -0.000405986 18 1 -0.000219178 0.000060369 0.000225387 19 1 -0.000085630 0.000058067 0.000061069 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028301 RMS 0.000793220 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007242161 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39113 # 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 -2.551450 -1.175715 -0.226784 2 6 0 -1.475980 -1.394842 0.556346 3 6 0 -0.555221 -0.312824 0.934796 4 6 0 -0.846728 1.040445 0.405509 5 6 0 -2.019948 1.187968 -0.467371 6 6 0 -2.829358 0.150650 -0.759600 7 1 0 0.760931 -1.574497 2.053235 8 1 0 -3.240359 -1.976802 -0.493485 9 1 0 -1.249363 -2.386835 0.947118 10 6 0 0.529491 -0.580819 1.696016 11 6 0 -0.055514 2.103020 0.653724 12 1 0 -2.205130 2.185495 -0.867421 13 1 0 -3.701824 0.261968 -1.400543 14 1 0 0.810683 2.080017 1.302256 15 8 0 1.893403 1.111487 -0.492666 16 16 0 2.081528 -0.289103 -0.345698 17 8 0 1.797840 -1.413472 -1.155583 18 1 0 -0.216706 3.075613 0.208452 19 1 0 1.167994 0.179463 2.124683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348312 0.000000 3 C 2.465518 1.470301 0.000000 4 C 2.866573 2.519789 1.482046 0.000000 5 C 2.434619 2.831043 2.522672 1.469738 0.000000 6 C 1.456149 2.439650 2.873584 2.465774 1.347803 7 H 4.040963 2.697540 2.138920 3.483890 4.660253 8 H 1.089710 2.133977 3.466811 3.954927 3.392028 9 H 2.130795 1.090003 2.187122 3.493094 3.920943 10 C 3.680117 2.446098 1.351990 2.487546 3.782657 11 C 4.213679 3.776539 2.482944 1.347848 2.439913 12 H 3.439198 3.921427 3.494537 2.185577 1.090593 13 H 2.183576 3.395412 3.960468 3.466905 2.134712 14 H 4.923584 4.226092 2.779642 2.152178 3.455401 15 O 5.005867 4.328378 3.172077 2.884456 3.914180 16 S 4.718548 3.833041 2.931326 3.302528 4.361037 17 O 4.453708 3.694447 3.334367 3.930961 4.670827 18 H 4.869728 4.657443 3.481907 2.139548 2.696594 19 H 4.604364 3.453797 2.151196 2.784951 4.230697 6 7 8 9 10 6 C 0.000000 7 H 4.876305 0.000000 8 H 2.183069 4.760037 0.000000 9 H 3.442106 2.434064 2.491491 0.000000 10 C 4.224567 1.081002 4.577604 2.643268 0.000000 11 C 3.674703 4.018625 5.301347 4.655121 2.937958 12 H 2.131168 5.609393 4.305374 5.011211 4.658525 13 H 1.088300 5.934422 2.459227 4.306069 5.310650 14 H 4.606908 3.731208 6.007779 4.931802 2.704471 15 O 4.826897 3.870222 5.991081 4.918152 3.084556 16 S 4.947878 3.025077 5.585038 4.143270 2.581184 17 O 4.900433 3.376037 5.112647 3.828085 3.230114 18 H 4.039615 5.097306 5.929764 5.608061 4.017357 19 H 4.929375 1.801994 5.562181 3.717009 1.081420 11 12 13 14 15 11 C 0.000000 12 H 2.634679 0.000000 13 H 4.572205 2.494848 0.000000 14 H 1.082321 3.716685 5.565352 0.000000 15 O 2.468932 4.253458 5.731709 2.309129 0.000000 16 S 3.359768 4.977074 5.904535 3.153335 1.420790 17 O 4.367406 5.390674 5.754425 4.384052 2.612281 18 H 1.081752 2.429742 4.759360 1.800874 2.966802 19 H 2.713072 4.935060 6.012416 2.101466 2.871481 16 17 18 19 16 S 0.000000 17 O 1.414426 0.000000 18 H 4.112210 5.105964 0.000000 19 H 2.675234 3.700580 3.738585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712338 0.7714582 0.6632160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0374480162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948017345087E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.37D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.000123309 -0.000189720 -0.000350885 2 6 -0.000061619 0.000066218 -0.000016901 3 6 -0.000544181 0.000326678 0.000446889 4 6 -0.000812799 0.000338129 0.000512354 5 6 -0.000748637 0.000094905 0.000364855 6 6 -0.000206581 -0.000165417 -0.000139430 7 1 -0.000106752 0.000073195 0.000153531 8 1 0.000047726 -0.000028566 -0.000062923 9 1 0.000013999 0.000007527 -0.000011144 10 6 -0.001107945 0.000647086 0.001291272 11 6 -0.001441446 0.000688762 0.001093666 12 1 -0.000090449 0.000007425 0.000048794 13 1 -0.000002064 -0.000031295 -0.000031095 14 1 -0.000093482 0.000052585 0.000031937 15 8 0.002813503 -0.000386146 -0.000772898 16 16 0.002080449 -0.000913597 -0.002395610 17 8 0.000409683 -0.000699142 -0.000412614 18 1 -0.000191216 0.000051917 0.000190695 19 1 -0.000081500 0.000059458 0.000059506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813503 RMS 0.000728252 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006572153 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.65683 # 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 -2.550265 -1.177453 -0.229808 2 6 0 -1.476600 -1.394315 0.556115 3 6 0 -0.559684 -0.310050 0.938810 4 6 0 -0.853596 1.043678 0.409964 5 6 0 -2.026614 1.188850 -0.464159 6 6 0 -2.831262 0.149270 -0.760767 7 1 0 0.751030 -1.567383 2.067915 8 1 0 -3.235681 -1.980245 -0.500249 9 1 0 -1.247889 -2.386197 0.945992 10 6 0 0.519928 -0.575163 1.706804 11 6 0 -0.067970 2.108535 0.662900 12 1 0 -2.214664 2.186649 -0.862177 13 1 0 -3.702495 0.258697 -1.403757 14 1 0 0.802718 2.084310 1.305203 15 8 0 1.911452 1.108908 -0.497436 16 16 0 2.088228 -0.292085 -0.353206 17 8 0 1.800468 -1.417870 -1.158359 18 1 0 -0.235804 3.083493 0.225565 19 1 0 1.160703 0.186260 2.129635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470653 0.000000 4 C 2.867301 2.520576 1.482782 0.000000 5 C 2.434855 2.831292 2.523273 1.470081 0.000000 6 C 1.456390 2.439661 2.873952 2.466119 1.347650 7 H 4.041055 2.697745 2.138630 3.484432 4.660851 8 H 1.089682 2.133913 3.467189 3.955619 3.392095 9 H 2.130669 1.090019 2.187250 3.493828 3.921211 10 C 3.679580 2.445653 1.351171 2.487772 3.782816 11 C 4.213839 3.776983 2.483438 1.347259 2.439748 12 H 3.439433 3.921683 3.495142 2.185688 1.090589 13 H 2.183647 3.395314 3.960852 3.467276 2.134620 14 H 4.923195 4.225785 2.779091 2.151219 3.455085 15 O 5.020557 4.342233 3.191043 2.910862 3.939018 16 S 4.723846 3.840544 2.946365 3.319792 4.374632 17 O 4.455209 3.698534 3.345997 3.944985 4.682249 18 H 4.870293 4.658283 3.482779 2.139279 2.696737 19 H 4.604125 3.453918 2.150377 2.783852 4.229887 6 7 8 9 10 6 C 0.000000 7 H 4.876593 0.000000 8 H 2.183176 4.760230 0.000000 9 H 3.442193 2.434100 2.491531 0.000000 10 C 4.224238 1.080884 4.577110 2.642699 0.000000 11 C 3.674416 4.019602 5.301455 4.655638 2.938979 12 H 2.131054 5.610128 4.305400 5.011492 4.658891 13 H 1.088327 5.934725 2.459086 4.306027 5.310345 14 H 4.606346 3.730853 6.007406 4.931476 2.704450 15 O 4.845987 3.884602 6.002986 4.927542 3.103402 16 S 4.956035 3.045704 5.587084 4.147637 2.604485 17 O 4.905806 3.395956 5.110006 3.828632 3.249477 18 H 4.039668 5.098896 5.930220 5.608996 4.018826 19 H 4.928649 1.801917 5.562214 3.717507 1.081269 11 12 13 14 15 11 C 0.000000 12 H 2.634437 0.000000 13 H 4.571951 2.494784 0.000000 14 H 1.082237 3.716531 5.564914 0.000000 15 O 2.502747 4.280117 5.749841 2.330281 0.000000 16 S 3.382993 4.991799 5.910964 3.170192 1.419448 17 O 4.386750 5.403847 5.757924 4.396579 2.614143 18 H 1.081653 2.429691 4.759423 1.800698 3.005399 19 H 2.712211 4.934126 6.011721 2.100104 2.883817 16 17 18 19 16 S 0.000000 17 O 1.413672 0.000000 18 H 4.138916 5.130684 0.000000 19 H 2.693254 3.713952 3.737602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638394 0.7671322 0.6602444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6323361217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.982995660110E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-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 0.000128925 -0.000179302 -0.000340882 2 6 -0.000052054 0.000071304 -0.000018166 3 6 -0.000522167 0.000318467 0.000416735 4 6 -0.000782752 0.000317087 0.000482558 5 6 -0.000738810 0.000091493 0.000370370 6 6 -0.000210471 -0.000152835 -0.000113092 7 1 -0.000091538 0.000068682 0.000131305 8 1 0.000048763 -0.000026555 -0.000061089 9 1 0.000014625 0.000008372 -0.000010728 10 6 -0.000983320 0.000622105 0.001118002 11 6 -0.001298623 0.000610442 0.000945500 12 1 -0.000090214 0.000006864 0.000051382 13 1 -0.000004368 -0.000028980 -0.000026044 14 1 -0.000087461 0.000049311 0.000033755 15 8 0.002598715 -0.000379832 -0.000666405 16 16 0.001935939 -0.000885375 -0.002113376 17 8 0.000378217 -0.000615509 -0.000416329 18 1 -0.000166844 0.000045106 0.000159617 19 1 -0.000076563 0.000059152 0.000056885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598715 RMS 0.000664379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006072910 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 2.92252 # 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 -2.548949 -1.179240 -0.233017 2 6 0 -1.477152 -1.393695 0.555850 3 6 0 -0.564377 -0.307071 0.942876 4 6 0 -0.860852 1.046983 0.414545 5 6 0 -2.033776 1.189805 -0.460588 6 6 0 -2.833411 0.147845 -0.761791 7 1 0 0.741724 -1.560043 2.081673 8 1 0 -3.230567 -1.983878 -0.507438 9 1 0 -1.246189 -2.385448 0.944767 10 6 0 0.510644 -0.569222 1.717052 11 6 0 -0.080283 2.113945 0.671586 12 1 0 -2.225052 2.187935 -0.856219 13 1 0 -3.703498 0.255361 -1.406695 14 1 0 0.794300 2.088838 1.308426 15 8 0 1.929744 1.106169 -0.501947 16 16 0 2.095070 -0.295282 -0.360446 17 8 0 1.803125 -1.422099 -1.161424 18 1 0 -0.254182 3.090893 0.241350 19 1 0 1.153067 0.193430 2.134801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470952 0.000000 4 C 2.867939 2.521250 1.483406 0.000000 5 C 2.435070 2.831510 2.523783 1.470376 0.000000 6 C 1.456597 2.439665 2.874257 2.466416 1.347524 7 H 4.041204 2.698003 2.138387 3.484846 4.661347 8 H 1.089657 2.133860 3.467515 3.956225 3.392163 9 H 2.130562 1.090034 2.187355 3.494453 3.921447 10 C 3.679130 2.445298 1.350460 2.487900 3.782904 11 C 4.213986 3.777324 2.483800 1.346761 2.439669 12 H 3.439644 3.921908 3.495660 2.185785 1.090584 13 H 2.183708 3.395229 3.961173 3.467595 2.134544 14 H 4.922772 4.225388 2.778490 2.150352 3.454806 15 O 5.035286 4.356053 3.210202 2.937837 3.964618 16 S 4.729115 3.847971 2.961663 3.337629 4.388950 17 O 4.456621 3.702710 3.358040 3.959397 4.694148 18 H 4.870833 4.658980 3.483464 2.139069 2.696999 19 H 4.603880 3.453999 2.149605 2.782752 4.229040 6 7 8 9 10 6 C 0.000000 7 H 4.876860 0.000000 8 H 2.183271 4.760486 0.000000 9 H 3.442265 2.434265 2.491568 0.000000 10 C 4.223927 1.080774 4.576709 2.642265 0.000000 11 C 3.674212 4.020227 5.301560 4.656017 2.939656 12 H 2.130958 5.610732 4.305430 5.011741 4.659150 13 H 1.088352 5.935015 2.458966 4.305997 5.310059 14 H 4.605816 3.730283 6.006990 4.931032 2.704204 15 O 4.865547 3.898098 6.014751 4.936691 3.121656 16 S 4.964612 3.065144 5.588861 4.151672 2.627060 17 O 4.911406 3.415154 5.106990 3.829151 3.268567 18 H 4.039832 5.099983 5.930670 5.609740 4.019838 19 H 4.927914 1.801859 5.562225 3.717960 1.081138 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571791 2.494728 0.000000 14 H 1.082170 3.716450 5.564504 0.000000 15 O 2.536336 4.307906 5.768523 2.352089 0.000000 16 S 3.406116 5.007556 5.917875 3.187658 1.418246 17 O 4.405764 5.417722 5.761678 4.409599 2.615928 18 H 1.081561 2.429881 4.759630 1.800578 3.043215 19 H 2.711186 4.933148 6.011012 2.098614 2.896336 16 17 18 19 16 S 0.000000 17 O 1.412980 0.000000 18 H 4.165013 5.154357 0.000000 19 H 2.711543 3.727950 3.736416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567698 0.7627744 0.6572039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2302690693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101480769853E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 0.000129885 -0.000166953 -0.000324355 2 6 -0.000040368 0.000073773 -0.000023032 3 6 -0.000493125 0.000306321 0.000381243 4 6 -0.000745628 0.000296025 0.000447964 5 6 -0.000721719 0.000086694 0.000368582 6 6 -0.000213824 -0.000139399 -0.000085459 7 1 -0.000077728 0.000063545 0.000111119 8 1 0.000048721 -0.000024073 -0.000058016 9 1 0.000015407 0.000008930 -0.000010887 10 6 -0.000867758 0.000589481 0.000961104 11 6 -0.001169650 0.000544532 0.000810040 12 1 -0.000088827 0.000005849 0.000052613 13 1 -0.000006706 -0.000026621 -0.000020892 14 1 -0.000081411 0.000046472 0.000033347 15 8 0.002391026 -0.000374130 -0.000570954 16 16 0.001792713 -0.000853150 -0.001842086 17 8 0.000346329 -0.000534480 -0.000416653 18 1 -0.000146088 0.000039569 0.000132729 19 1 -0.000071248 0.000057614 0.000053593 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391026 RMS 0.000603582 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005742942 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.18822 # 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 -2.547526 -1.181059 -0.236360 2 6 0 -1.477604 -1.392994 0.555503 3 6 0 -0.569242 -0.303906 0.946934 4 6 0 -0.868455 1.050362 0.419204 5 6 0 -2.041421 1.190824 -0.456685 6 6 0 -2.835836 0.146390 -0.762626 7 1 0 0.733027 -1.552538 2.094473 8 1 0 -3.225084 -1.987663 -0.514943 9 1 0 -1.244208 -2.384607 0.943360 10 6 0 0.501649 -0.563044 1.726750 11 6 0 -0.092500 2.119299 0.679767 12 1 0 -2.236268 2.189326 -0.849609 13 1 0 -3.704896 0.251975 -1.409270 14 1 0 0.785489 2.093634 1.311788 15 8 0 1.948272 1.103247 -0.506197 16 16 0 2.102044 -0.298697 -0.367367 17 8 0 1.805801 -1.426126 -1.164787 18 1 0 -0.271990 3.097911 0.255866 19 1 0 1.145144 0.200920 2.140136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347848 0.000000 3 C 2.466412 1.471208 0.000000 4 C 2.868498 2.521830 1.483937 0.000000 5 C 2.435265 2.831700 2.524217 1.470632 0.000000 6 C 1.456777 2.439663 2.874510 2.466672 1.347419 7 H 4.041387 2.698291 2.138185 3.485163 4.661760 8 H 1.089634 2.133816 3.467797 3.956757 3.392231 9 H 2.130470 1.090047 2.187443 3.494988 3.921655 10 C 3.678751 2.445011 1.349842 2.487960 3.782941 11 C 4.214120 3.777586 2.484066 1.346338 2.439647 12 H 3.439833 3.922107 3.496104 2.185871 1.090578 13 H 2.183760 3.395156 3.961442 3.467871 2.134480 14 H 4.922334 4.224942 2.777879 2.149571 3.454559 15 O 5.050055 4.369788 3.229481 2.965318 3.990961 16 S 4.734366 3.855263 2.977110 3.355967 4.403970 17 O 4.457969 3.706919 3.370397 3.974124 4.706480 18 H 4.871338 4.659562 3.484005 2.138903 2.697331 19 H 4.603630 3.454046 2.148884 2.781680 4.228189 6 7 8 9 10 6 C 0.000000 7 H 4.877105 0.000000 8 H 2.183356 4.760780 0.000000 9 H 3.442326 2.434513 2.491603 0.000000 10 C 4.223635 1.080673 4.576381 2.641932 0.000000 11 C 3.674065 4.020607 5.301656 4.656295 2.940095 12 H 2.130876 5.611227 4.305461 5.011963 4.659329 13 H 1.088376 5.935288 2.458865 4.305974 5.309792 14 H 4.605317 3.729601 6.006549 4.930522 2.703831 15 O 4.885593 3.910690 6.026393 4.945529 3.139315 16 S 4.973629 3.083340 5.590410 4.155289 2.648862 17 O 4.917249 3.433599 5.103669 3.829559 3.287356 18 H 4.040063 5.100707 5.931102 5.610335 4.020524 19 H 4.927190 1.801816 5.562215 3.718363 1.081025 11 12 13 14 15 11 C 0.000000 12 H 2.634318 0.000000 13 H 4.571693 2.494677 0.000000 14 H 1.082116 3.716424 5.564119 0.000000 15 O 2.569751 4.336804 5.787789 2.374447 0.000000 16 S 3.429171 5.024316 5.925314 3.205639 1.417168 17 O 4.424473 5.432232 5.765724 4.423027 2.617588 18 H 1.081475 2.430224 4.759923 1.800501 3.080420 19 H 2.710097 4.932168 6.010306 2.097112 2.909001 16 17 18 19 16 S 0.000000 17 O 1.412351 0.000000 18 H 4.190633 5.177102 0.000000 19 H 2.729990 3.742494 3.735144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500415 0.7583945 0.6540957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8317611744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 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) = -0.104366579126E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126561 -0.000153319 -0.000302928 2 6 -0.000027088 0.000074134 -0.000030895 3 6 -0.000459114 0.000291447 0.000342192 4 6 -0.000703775 0.000275376 0.000410211 5 6 -0.000698894 0.000080845 0.000360658 6 6 -0.000217062 -0.000125867 -0.000057453 7 1 -0.000065532 0.000058273 0.000093269 8 1 0.000047697 -0.000021319 -0.000054003 9 1 0.000016344 0.000009272 -0.000011574 10 6 -0.000762944 0.000552902 0.000821615 11 6 -0.001054706 0.000488947 0.000689301 12 1 -0.000086475 0.000004486 0.000052670 13 1 -0.000009072 -0.000024309 -0.000015774 14 1 -0.000075537 0.000043952 0.000031498 15 8 0.002194732 -0.000368114 -0.000485679 16 16 0.001654000 -0.000817840 -0.001589882 17 8 0.000315366 -0.000459102 -0.000413184 18 1 -0.000128624 0.000034978 0.000110043 19 1 -0.000065877 0.000055259 0.000049914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194732 RMS 0.000547002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005573900 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.45391 # 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 -2.546028 -1.182896 -0.239783 2 6 0 -1.477922 -1.392221 0.555026 3 6 0 -0.574220 -0.300576 0.950917 4 6 0 -0.876359 1.053811 0.423883 5 6 0 -2.049531 1.191895 -0.452482 6 6 0 -2.838568 0.144917 -0.763222 7 1 0 0.724936 -1.544912 2.106311 8 1 0 -3.219311 -1.991559 -0.522643 9 1 0 -1.241884 -2.383692 0.941681 10 6 0 0.492947 -0.556669 1.735894 11 6 0 -0.104659 2.124640 0.687435 12 1 0 -2.248268 2.190793 -0.842418 13 1 0 -3.706753 0.248559 -1.411390 14 1 0 0.776336 2.098723 1.315176 15 8 0 1.967029 1.100127 -0.510174 16 16 0 2.109137 -0.302327 -0.373934 17 8 0 1.808488 -1.429928 -1.168447 18 1 0 -0.289366 3.104630 0.269199 19 1 0 1.136982 0.208688 2.145595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471427 0.000000 4 C 2.868990 2.522330 1.484391 0.000000 5 C 2.435443 2.831866 2.524587 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466895 1.347331 7 H 4.041586 2.698589 2.138016 3.485408 4.662103 8 H 1.089613 2.133780 3.468042 3.957224 3.392299 9 H 2.130390 1.090060 2.187518 3.495447 3.921837 10 C 3.678427 2.444774 1.349302 2.487974 3.782943 11 C 4.214239 3.777790 2.484267 1.345978 2.439663 12 H 3.440001 3.922280 3.496484 2.185951 1.090571 13 H 2.183806 3.395091 3.961667 3.468110 2.134426 14 H 4.921892 4.224476 2.777286 2.148871 3.454342 15 O 5.064877 4.383393 3.248800 2.993236 4.018023 16 S 4.739615 3.862360 2.992597 3.374731 4.419660 17 O 4.459287 3.711100 3.382962 3.989095 4.719203 18 H 4.871803 4.660047 3.484438 2.138773 2.697696 19 H 4.603378 3.454061 2.148212 2.780659 4.227359 6 7 8 9 10 6 C 0.000000 7 H 4.877325 0.000000 8 H 2.183432 4.761090 0.000000 9 H 3.442377 2.434809 2.491633 0.000000 10 C 4.223363 1.080580 4.576108 2.641671 0.000000 11 C 3.673958 4.020827 5.301740 4.656499 2.940376 12 H 2.130806 5.611634 4.305491 5.012159 4.659452 13 H 1.088398 5.935539 2.458780 4.305957 5.309545 14 H 4.604848 3.728889 6.006096 4.929985 2.703408 15 O 4.906141 3.922374 6.037947 4.953988 3.156376 16 S 4.983107 3.100265 5.591778 4.158396 2.669856 17 O 4.923360 3.451282 5.100123 3.829761 3.305817 18 H 4.040325 5.101180 5.931504 5.610812 4.020985 19 H 4.926487 1.801787 5.562182 3.718715 1.080928 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571634 2.494631 0.000000 14 H 1.082073 3.716438 5.563754 0.000000 15 O 2.603034 4.366768 5.807681 2.397258 0.000000 16 S 3.452182 5.042033 5.933327 3.224048 1.416204 17 O 4.442903 5.447310 5.770114 4.436789 2.619091 18 H 1.081397 2.430655 4.760259 1.800455 3.117174 19 H 2.709017 4.931214 6.009617 2.095684 2.921772 16 17 18 19 16 S 0.000000 17 O 1.411781 0.000000 18 H 4.215898 5.199042 0.000000 19 H 2.748499 3.757507 3.733874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436708 0.7540017 0.6509214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4373429927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106981185148E-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=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119595 -0.000139013 -0.000278296 2 6 -0.000012846 0.000072892 -0.000040860 3 6 -0.000422210 0.000274827 0.000301427 4 6 -0.000659244 0.000255422 0.000370929 5 6 -0.000671758 0.000074345 0.000347919 6 6 -0.000220341 -0.000112847 -0.000029940 7 1 -0.000054970 0.000053195 0.000077794 8 1 0.000045850 -0.000018476 -0.000049403 9 1 0.000017385 0.000009487 -0.000012679 10 6 -0.000669307 0.000515087 0.000699151 11 6 -0.000952853 0.000441579 0.000583671 12 1 -0.000083351 0.000002908 0.000051760 13 1 -0.000011411 -0.000022116 -0.000010827 14 1 -0.000069965 0.000041635 0.000028835 15 8 0.002012046 -0.000361267 -0.000409464 16 16 0.001521743 -0.000780150 -0.001361557 17 8 0.000286269 -0.000390998 -0.000405741 18 1 -0.000113960 0.000031075 0.000091235 19 1 -0.000060672 0.000052415 0.000046044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012046 RMS 0.000495172 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005555526 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.71961 # 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 -2.544491 -1.184733 -0.243231 2 6 0 -1.478071 -1.391389 0.554368 3 6 0 -0.579252 -0.297102 0.954757 4 6 0 -0.884519 1.057324 0.428530 5 6 0 -2.058084 1.193004 -0.448016 6 6 0 -2.841641 0.143440 -0.763532 7 1 0 0.717441 -1.537194 2.117199 8 1 0 -3.213332 -1.995528 -0.530421 9 1 0 -1.239155 -2.382723 0.939637 10 6 0 0.484542 -0.550124 1.744482 11 6 0 -0.116789 2.129994 0.694598 12 1 0 -2.260999 2.192308 -0.834727 13 1 0 -3.709137 0.245127 -1.412967 14 1 0 0.766883 2.104113 1.318505 15 8 0 1.986007 1.096802 -0.513860 16 16 0 2.116335 -0.306167 -0.380123 17 8 0 1.811178 -1.433495 -1.172394 18 1 0 -0.306431 3.111121 0.281449 19 1 0 1.128620 0.216703 2.151136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869423 2.522764 1.484780 0.000000 5 C 2.435603 2.832010 2.524903 1.471053 0.000000 6 C 1.457070 2.439649 2.874891 2.467088 1.347256 7 H 4.041789 2.698883 2.137876 3.485599 4.662387 8 H 1.089594 2.133748 3.468254 3.957633 3.392364 9 H 2.130319 1.090071 2.187582 3.495843 3.921996 10 C 3.678148 2.444575 1.348830 2.487960 3.782921 11 C 4.214342 3.777949 2.484422 1.345668 2.439701 12 H 3.440151 3.922429 3.496811 2.186025 1.090563 13 H 2.183845 3.395033 3.961856 3.468319 2.134379 14 H 4.921456 4.224010 2.776729 2.148244 3.454150 15 O 5.079769 4.396822 3.268082 3.021519 4.045771 16 S 4.744884 3.869204 3.008019 3.393841 4.435978 17 O 4.460615 3.715191 3.395633 4.004238 4.732274 18 H 4.872223 4.660453 3.484789 2.138668 2.698069 19 H 4.603125 3.454051 2.147591 2.779702 4.226564 6 7 8 9 10 6 C 0.000000 7 H 4.877521 0.000000 8 H 2.183502 4.761401 0.000000 9 H 3.442418 2.435126 2.491659 0.000000 10 C 4.223110 1.080494 4.575877 2.641463 0.000000 11 C 3.673875 4.020946 5.301810 4.656648 2.940559 12 H 2.130745 5.611966 4.305521 5.012329 4.659533 13 H 1.088418 5.935767 2.458708 4.305944 5.309317 14 H 4.604407 3.728200 6.005639 4.929445 2.702988 15 O 4.927212 3.933150 6.049455 4.961997 3.172833 16 S 4.993063 3.115919 5.593021 4.160909 2.690021 17 O 4.929768 3.468204 5.096441 3.829653 3.323925 18 H 4.040595 5.101483 5.931869 5.611195 4.021295 19 H 4.925813 1.801770 5.562128 3.719020 1.080846 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571598 2.494589 0.000000 14 H 1.082038 3.716484 5.563409 0.000000 15 O 2.636211 4.397744 5.828242 2.420434 0.000000 16 S 3.475162 5.060642 5.941954 3.242809 1.415342 17 O 4.461073 5.462884 5.774905 4.450821 2.620427 18 H 1.081326 2.431132 4.760606 1.800431 3.153612 19 H 2.707994 4.930305 6.008954 2.094384 2.934602 16 17 18 19 16 S 0.000000 17 O 1.411270 0.000000 18 H 4.240912 5.220293 0.000000 19 H 2.766992 3.772916 3.732661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376738 0.7496047 0.6476838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0475586871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109349494547E-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109864 -0.000124572 -0.000252104 2 6 0.000001576 0.000070516 -0.000051871 3 6 -0.000384231 0.000257313 0.000260656 4 6 -0.000613756 0.000236323 0.000331578 5 6 -0.000641603 0.000067606 0.000331795 6 6 -0.000223536 -0.000100785 -0.000003747 7 1 -0.000045932 0.000048491 0.000064546 8 1 0.000043365 -0.000015688 -0.000044530 9 1 0.000018448 0.000009650 -0.000014065 10 6 -0.000586509 0.000477811 0.000592548 11 6 -0.000862632 0.000400565 0.000492406 12 1 -0.000079657 0.000001243 0.000050132 13 1 -0.000013658 -0.000020093 -0.000006159 14 1 -0.000064735 0.000039421 0.000025775 15 8 0.001843687 -0.000353360 -0.000341252 16 16 0.001397092 -0.000740574 -0.001159136 17 8 0.000259578 -0.000330855 -0.000394496 18 1 -0.000101593 0.000027679 0.000075807 19 1 -0.000055767 0.000049309 0.000042116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843687 RMS 0.000448199 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005667209 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 3.98531 # 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 -2.542952 -1.186556 -0.246653 2 6 0 -1.478024 -1.390507 0.553486 3 6 0 -0.584288 -0.293504 0.958394 4 6 0 -0.892891 1.060892 0.433090 5 6 0 -2.067053 1.194140 -0.443324 6 6 0 -2.845085 0.141967 -0.763515 7 1 0 0.710526 -1.529403 2.127164 8 1 0 -3.207229 -1.999534 -0.538166 9 1 0 -1.235968 -2.381715 0.937144 10 6 0 0.476434 -0.543433 1.752515 11 6 0 -0.128911 2.135380 0.701262 12 1 0 -2.274404 2.193842 -0.826614 13 1 0 -3.712107 0.241696 -1.413918 14 1 0 0.757170 2.109802 1.321708 15 8 0 2.005196 1.093270 -0.517231 16 16 0 2.123624 -0.310208 -0.385922 17 8 0 1.813871 -1.436824 -1.176608 18 1 0 -0.323280 3.117436 0.292715 19 1 0 1.120096 0.224941 2.156717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869804 2.523139 1.485116 0.000000 5 C 2.435749 2.832135 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875032 2.467255 1.347192 7 H 4.041989 2.699168 2.137759 3.485751 4.662622 8 H 1.089576 2.133722 3.468436 3.957993 3.392426 9 H 2.130256 1.090082 2.187639 3.496186 3.922134 10 C 3.677904 2.444405 1.348415 2.487929 3.782882 11 C 4.214428 3.778072 2.484545 1.345402 2.439755 12 H 3.440285 3.922557 3.497090 2.186095 1.090555 13 H 2.183880 3.394980 3.962014 3.468501 2.134340 14 H 4.921030 4.223555 2.776217 2.147686 3.453984 15 O 5.094749 4.410035 3.287253 3.050092 4.074168 16 S 4.750191 3.875746 3.023285 3.413218 4.452879 17 O 4.461991 3.719133 3.408310 4.019487 4.745656 18 H 4.872598 4.660793 3.485078 2.138583 2.698437 19 H 4.602872 3.454019 2.147018 2.778815 4.225810 6 7 8 9 10 6 C 0.000000 7 H 4.877692 0.000000 8 H 2.183565 4.761703 0.000000 9 H 3.442452 2.435451 2.491681 0.000000 10 C 4.222875 1.080416 4.575678 2.641294 0.000000 11 C 3.673809 4.021006 5.301862 4.656755 2.940683 12 H 2.130692 5.612234 4.305550 5.012476 4.659581 13 H 1.088438 5.935970 2.458649 4.305932 5.309106 14 H 4.603995 3.727566 6.005183 4.928916 2.702602 15 O 4.948824 3.943020 6.060961 4.969494 3.188676 16 S 5.003509 3.130317 5.594193 4.162752 2.709344 17 O 4.936507 3.484373 5.092711 3.829137 3.341654 18 H 4.040859 5.101674 5.932192 5.611502 4.021507 19 H 4.925170 1.801762 5.562052 3.719281 1.080776 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571577 2.494551 0.000000 14 H 1.082010 3.716556 5.563084 0.000000 15 O 2.669293 4.429667 5.849510 2.443890 0.000000 16 S 3.498111 5.080072 5.951229 3.261846 1.414573 17 O 4.479000 5.478889 5.780154 4.465059 2.621595 18 H 1.081260 2.431627 4.760948 1.800424 3.189837 19 H 2.707054 4.929448 6.008318 2.093240 2.947438 16 17 18 19 16 S 0.000000 17 O 1.410813 0.000000 18 H 4.265751 5.240955 0.000000 19 H 2.785402 3.788647 3.731536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320649 0.7452115 0.6443859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6629548532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111495704560E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098322 -0.000110449 -0.000225753 2 6 0.000015399 0.000067430 -0.000062925 3 6 -0.000346676 0.000239542 0.000221330 4 6 -0.000568664 0.000218205 0.000293409 5 6 -0.000609610 0.000060970 0.000313675 6 6 -0.000226339 -0.000089965 0.000020397 7 1 -0.000038261 0.000044236 0.000053296 8 1 0.000040441 -0.000013054 -0.000039662 9 1 0.000019420 0.000009839 -0.000015567 10 6 -0.000513758 0.000442051 0.000500251 11 6 -0.000782403 0.000364452 0.000414064 12 1 -0.000075587 -0.000000403 0.000048030 13 1 -0.000015723 -0.000018272 -0.000001863 14 1 -0.000059834 0.000037241 0.000022564 15 8 0.001689347 -0.000344377 -0.000280188 16 16 0.001280670 -0.000699649 -0.000982623 17 8 0.000235535 -0.000278540 -0.000379859 18 1 -0.000091058 0.000024659 0.000063206 19 1 -0.000051221 0.000046083 0.000038218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689347 RMS 0.000405916 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005887682 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 4.25100 # 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 -2.541447 -1.188352 -0.250008 2 6 0 -1.477761 -1.389582 0.552342 3 6 0 -0.589282 -0.289802 0.961774 4 6 0 -0.901435 1.064505 0.437520 5 6 0 -2.076410 1.195291 -0.438437 6 6 0 -2.848926 0.140508 -0.763136 7 1 0 0.704173 -1.521553 2.136236 8 1 0 -3.201079 -2.003544 -0.545789 9 1 0 -1.232280 -2.380681 0.934133 10 6 0 0.468624 -0.536614 1.759996 11 6 0 -0.141032 2.140805 0.707437 12 1 0 -2.288426 2.195371 -0.818148 13 1 0 -3.715714 0.238278 -1.414178 14 1 0 0.747240 2.115771 1.324723 15 8 0 2.024581 1.089536 -0.520259 16 16 0 2.130988 -0.314434 -0.391331 17 8 0 1.816567 -1.439916 -1.181063 18 1 0 -0.339984 3.123616 0.303092 19 1 0 1.111440 0.233381 2.162295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467135 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435882 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875147 2.467401 1.347137 7 H 4.042181 2.699439 2.137662 3.485873 4.662813 8 H 1.089560 2.133698 3.468594 3.958307 3.392485 9 H 2.130201 1.090093 2.187690 3.496483 3.922255 10 C 3.677690 2.444257 1.348050 2.487888 3.782830 11 C 4.214496 3.778165 2.484645 1.345172 2.439818 12 H 3.440405 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.920617 4.223115 2.775753 2.147188 3.453841 15 O 5.109835 4.422997 3.306248 3.078885 4.103171 16 S 4.755560 3.881949 3.038317 3.432791 4.470312 17 O 4.463455 3.722878 3.420910 4.034783 4.759316 18 H 4.872928 4.661075 3.485316 2.138512 2.698792 19 H 4.602620 3.453971 2.146491 2.777999 4.225100 6 7 8 9 10 6 C 0.000000 7 H 4.877839 0.000000 8 H 2.183623 4.761992 0.000000 9 H 3.442478 2.435775 2.491701 0.000000 10 C 4.222656 1.080344 4.575505 2.641156 0.000000 11 C 3.673753 4.021032 5.301895 4.656828 2.940771 12 H 2.130645 5.612447 4.305578 5.012603 4.659602 13 H 1.088456 5.936147 2.458600 4.305921 5.308909 14 H 4.603611 3.727001 6.004732 4.928401 2.702265 15 O 4.970987 3.951991 6.072506 4.976425 3.203894 16 S 5.014454 3.143490 5.595345 4.163868 2.727825 17 O 4.943605 3.499794 5.089010 3.828128 3.358978 18 H 4.041110 5.101791 5.932473 5.611746 4.021654 19 H 4.924557 1.801760 5.561958 3.719506 1.080718 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571565 2.494517 0.000000 14 H 1.081987 3.716652 5.562780 0.000000 15 O 2.702274 4.462469 5.871517 2.467532 0.000000 16 S 3.521017 5.100246 5.961176 3.281081 1.413888 17 O 4.496687 5.495270 5.785915 4.479435 2.622606 18 H 1.081200 2.432128 4.761276 1.800427 3.225919 19 H 2.706208 4.928644 6.007711 2.092262 2.960224 16 17 18 19 16 S 0.000000 17 O 1.410407 0.000000 18 H 4.290468 5.261108 0.000000 19 H 2.803673 3.804625 3.730512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268567 0.7408292 0.6410316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2840638892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113442445241E-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=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 0.000085893 -0.000096982 -0.000200328 2 6 0.000027920 0.000063986 -0.000073193 3 6 -0.000310700 0.000222000 0.000184564 4 6 -0.000524967 0.000201106 0.000257368 5 6 -0.000576802 0.000054675 0.000294783 6 6 -0.000228351 -0.000080493 0.000041924 7 1 -0.000031779 0.000040431 0.000043785 8 1 0.000037269 -0.000010635 -0.000035000 9 1 0.000020202 0.000010110 -0.000017052 10 6 -0.000450049 0.000408239 0.000420608 11 6 -0.000710555 0.000332149 0.000346882 12 1 -0.000071313 -0.000001960 0.000045677 13 1 -0.000017520 -0.000016663 0.000002000 14 1 -0.000055230 0.000035062 0.000019331 15 8 0.001548089 -0.000334436 -0.000225603 16 16 0.001172760 -0.000657872 -0.000830598 17 8 0.000214147 -0.000233470 -0.000362461 18 1 -0.000081965 0.000021931 0.000052898 19 1 -0.000047049 0.000042820 0.000034412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548089 RMS 0.000367991 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006208698 at pt 95 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.51670 # 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 -2.540004 -1.190111 -0.253262 2 6 0 -1.477268 -1.388620 0.550911 3 6 0 -0.594201 -0.286011 0.964859 4 6 0 -0.910115 1.068155 0.441783 5 6 0 -2.086133 1.196448 -0.433380 6 6 0 -2.853181 0.139068 -0.762369 7 1 0 0.698362 -1.513655 2.144446 8 1 0 -3.194949 -2.007534 -0.553219 9 1 0 -1.228069 -2.379626 0.930556 10 6 0 0.461108 -0.529687 1.766927 11 6 0 -0.153151 2.146267 0.713129 12 1 0 -2.303012 2.196877 -0.809381 13 1 0 -3.719995 0.234881 -1.413697 14 1 0 0.737144 2.121995 1.327492 15 8 0 2.044144 1.085608 -0.522918 16 16 0 2.138413 -0.318829 -0.396356 17 8 0 1.819268 -1.442780 -1.185729 18 1 0 -0.356587 3.129686 0.312657 19 1 0 1.102685 0.242002 2.167827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467258 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875239 2.467528 1.347089 7 H 4.042363 2.699695 2.137581 3.485971 4.662966 8 H 1.089544 2.133678 3.468730 3.958580 3.392541 9 H 2.130151 1.090103 2.187736 3.496740 3.922360 10 C 3.677499 2.444129 1.347727 2.487842 3.782768 11 C 4.214547 3.778232 2.484728 1.344972 2.439890 12 H 3.440512 3.922759 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962252 3.468801 2.134277 14 H 4.920217 4.222691 2.775334 2.146747 3.453723 15 O 5.125039 4.435680 3.325009 3.107828 4.132734 16 S 4.761008 3.887791 3.053058 3.452495 4.488232 17 O 4.465041 3.726393 3.433362 4.050076 4.773229 18 H 4.873215 4.661307 3.485515 2.138452 2.699132 19 H 4.602369 3.453912 2.146008 2.777250 4.224430 6 7 8 9 10 6 C 0.000000 7 H 4.877963 0.000000 8 H 2.183677 4.762266 0.000000 9 H 3.442500 2.436097 2.491718 0.000000 10 C 4.222450 1.080278 4.575354 2.641043 0.000000 11 C 3.673705 4.021041 5.301909 4.656870 2.940840 12 H 2.130604 5.612609 4.305606 5.012710 4.659600 13 H 1.088473 5.936298 2.458560 4.305910 5.308724 14 H 4.603255 3.726509 6.004285 4.927902 2.701984 15 O 4.993703 3.960067 6.084122 4.982751 3.218474 16 S 5.025898 3.155476 5.596524 4.164226 2.745471 17 O 4.951087 3.514473 5.085410 3.826566 3.375873 18 H 4.041344 5.101860 5.932712 5.611934 4.021758 19 H 4.923974 1.801764 5.561849 3.719702 1.080669 11 12 13 14 15 11 C 0.000000 12 H 2.634863 0.000000 13 H 4.571560 2.494487 0.000000 14 H 1.081968 3.716770 5.562500 0.000000 15 O 2.735126 4.496081 5.894278 2.491257 0.000000 16 S 3.543857 5.121096 5.971810 3.300429 1.413276 17 O 4.514129 5.511981 5.792231 4.493873 2.623477 18 H 1.081146 2.432627 4.761587 1.800438 3.261893 19 H 2.705457 4.927888 6.007129 2.091449 2.972899 16 17 18 19 16 S 0.000000 17 O 1.410045 0.000000 18 H 4.315088 5.280810 0.000000 19 H 2.821755 3.820775 3.729591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220592 0.7364640 0.6376255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9113865857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115210314250E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073361 -0.000084388 -0.000176577 2 6 0.000038602 0.000060443 -0.000082095 3 6 -0.000277077 0.000205021 0.000151085 4 6 -0.000483329 0.000185032 0.000224074 5 6 -0.000544014 0.000048863 0.000276082 6 6 -0.000229227 -0.000072349 0.000060519 7 1 -0.000026318 0.000037037 0.000035757 8 1 0.000034020 -0.000008452 -0.000030687 9 1 0.000020714 0.000010494 -0.000018403 10 6 -0.000394342 0.000376475 0.000352043 11 6 -0.000645656 0.000302870 0.000289088 12 1 -0.000066975 -0.000003393 0.000043261 13 1 -0.000018970 -0.000015269 0.000005389 14 1 -0.000050871 0.000032869 0.000016112 15 8 0.001418646 -0.000323698 -0.000176961 16 16 0.001073380 -0.000615742 -0.000700801 17 8 0.000195281 -0.000194818 -0.000343032 18 1 -0.000073990 0.000019436 0.000044404 19 1 -0.000043235 0.000039568 0.000030743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418646 RMS 0.000334006 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006621836 at pt 95 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 4.78239 # 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 -2.538649 -1.191826 -0.256394 2 6 0 -1.476545 -1.387625 0.549178 3 6 0 -0.599019 -0.282149 0.967620 4 6 0 -0.918900 1.071830 0.445853 5 6 0 -2.096200 1.197604 -0.428167 6 6 0 -2.857862 0.137650 -0.761197 7 1 0 0.693070 -1.505719 2.151827 8 1 0 -3.188892 -2.011482 -0.560409 9 1 0 -1.223327 -2.378554 0.926384 10 6 0 0.453883 -0.522668 1.773314 11 6 0 -0.165253 2.151761 0.718336 12 1 0 -2.318122 2.198347 -0.800343 13 1 0 -3.724970 0.231510 -1.412445 14 1 0 0.726941 2.128440 1.329947 15 8 0 2.063860 1.081495 -0.525181 16 16 0 2.145889 -0.323374 -0.401011 17 8 0 1.821979 -1.445423 -1.190575 18 1 0 -0.373110 3.135661 0.321469 19 1 0 1.093861 0.250779 2.173272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467364 1.472149 0.000000 4 C 2.870693 2.523997 1.485874 0.000000 5 C 2.436113 2.832417 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875310 2.467637 1.347048 7 H 4.042532 2.699937 2.137514 3.486051 4.663084 8 H 1.089530 2.133661 3.468847 3.958817 3.392594 9 H 2.130108 1.090112 2.187779 3.496961 3.922451 10 C 3.677328 2.444016 1.347441 2.487793 3.782695 11 C 4.214580 3.778274 2.484796 1.344798 2.439967 12 H 3.440609 3.922837 3.497694 2.186290 1.090528 13 H 2.183964 3.394846 3.962338 3.468924 2.134252 14 H 4.919830 4.222282 2.774958 2.146355 3.453628 15 O 5.140363 4.448064 3.343487 3.136855 4.162811 16 S 4.766552 3.893266 3.067470 3.472277 4.506599 17 O 4.466775 3.729657 3.445612 4.065326 4.787378 18 H 4.873461 4.661495 3.485680 2.138400 2.699455 19 H 4.602121 3.453844 2.145566 2.776564 4.223796 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183727 4.762525 0.000000 9 H 3.442517 2.436418 2.491734 0.000000 10 C 4.222254 1.080218 4.575220 2.640954 0.000000 11 C 3.673663 4.021041 5.301902 4.656883 2.940898 12 H 2.130569 5.612725 4.305632 5.012802 4.659576 13 H 1.088490 5.936420 2.458528 4.305900 5.308546 14 H 4.602927 3.726090 6.003844 4.927414 2.701761 15 O 5.016961 3.967255 6.095830 4.988445 3.232405 16 S 5.037837 3.166323 5.597767 4.163816 2.762298 17 O 4.958971 3.528417 5.081963 3.824414 3.392315 18 H 4.041562 5.101897 5.932909 5.612073 4.021833 19 H 4.923416 1.801771 5.561727 3.719877 1.080629 11 12 13 14 15 11 C 0.000000 12 H 2.635033 0.000000 13 H 4.571562 2.494462 0.000000 14 H 1.081953 3.716911 5.562245 0.000000 15 O 2.767806 4.530435 5.917793 2.514945 0.000000 16 S 3.566596 5.142561 5.983133 3.319793 1.412729 17 O 4.531309 5.528994 5.799136 4.508285 2.624227 18 H 1.081095 2.433122 4.761881 1.800454 3.297763 19 H 2.704799 4.927173 6.006569 2.090798 2.985404 16 17 18 19 16 S 0.000000 17 O 1.409724 0.000000 18 H 4.339615 5.300096 0.000000 19 H 2.839603 3.837020 3.728769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176797 0.7321211 0.6341723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5453769198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116817686599E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061309 -0.000072763 -0.000154939 2 6 0.000047138 0.000056977 -0.000089302 3 6 -0.000246273 0.000188788 0.000121266 4 6 -0.000444131 0.000169941 0.000193843 5 6 -0.000511863 0.000043585 0.000258231 6 6 -0.000228726 -0.000065421 0.000076093 7 1 -0.000021726 0.000034001 0.000028988 8 1 0.000030825 -0.000006499 -0.000026794 9 1 0.000020911 0.000011000 -0.000019555 10 6 -0.000345647 0.000346695 0.000293112 11 6 -0.000586475 0.000276038 0.000239006 12 1 -0.000062677 -0.000004700 0.000040918 13 1 -0.000020030 -0.000014071 0.000008303 14 1 -0.000046720 0.000030662 0.000012926 15 8 0.001299659 -0.000312321 -0.000133791 16 16 0.000982346 -0.000573737 -0.000590597 17 8 0.000178717 -0.000161675 -0.000322304 18 1 -0.000066890 0.000017139 0.000037341 19 1 -0.000039748 0.000036362 0.000027254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299659 RMS 0.000303519 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007141740 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 5.04809 # 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 -2.537403 -1.193491 -0.259391 2 6 0 -1.475597 -1.386598 0.547136 3 6 0 -0.603721 -0.278228 0.970040 4 6 0 -0.927767 1.075522 0.449711 5 6 0 -2.106596 1.198755 -0.422804 6 6 0 -2.862973 0.136258 -0.759613 7 1 0 0.688274 -1.497758 2.158411 8 1 0 -3.182947 -2.015373 -0.567335 9 1 0 -1.218067 -2.377463 0.921608 10 6 0 0.446944 -0.515576 1.779163 11 6 0 -0.177316 2.157272 0.723047 12 1 0 -2.333722 2.199775 -0.791045 13 1 0 -3.730650 0.228171 -1.410406 14 1 0 0.716699 2.135065 1.332013 15 8 0 2.083702 1.077209 -0.527022 16 16 0 2.153409 -0.328050 -0.405311 17 8 0 1.824705 -1.447852 -1.195572 18 1 0 -0.389557 3.141545 0.329567 19 1 0 1.084997 0.259689 2.178591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467454 1.472243 0.000000 4 C 2.870918 2.524211 1.486064 0.000000 5 C 2.436214 2.832488 2.525891 1.471770 0.000000 6 C 1.457550 2.439568 2.875364 2.467732 1.347013 7 H 4.042689 2.700167 2.137458 3.486116 4.663169 8 H 1.089517 2.133647 3.468948 3.959021 3.392644 9 H 2.130069 1.090122 2.187819 3.497151 3.922532 10 C 3.677172 2.443918 1.347186 2.487742 3.782612 11 C 4.214594 3.778292 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497831 2.186351 1.090518 13 H 2.183987 3.394807 3.962405 3.469034 2.134232 14 H 4.919454 4.221884 2.774620 2.146009 3.453556 15 O 5.155803 4.460131 3.361644 3.165905 4.193355 16 S 4.772211 3.898380 3.081532 3.492094 4.525381 17 O 4.468682 3.732663 3.457622 4.080499 4.801752 18 H 4.873669 4.661641 3.485818 2.138354 2.699763 19 H 4.601876 3.453773 2.145162 2.775937 4.223193 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183775 4.762769 0.000000 9 H 3.442530 2.436739 2.491750 0.000000 10 C 4.222063 1.080162 4.575101 2.640887 0.000000 11 C 3.673626 4.021039 5.301874 4.656867 2.940952 12 H 2.130538 5.612798 4.305659 5.012881 4.659528 13 H 1.088506 5.936512 2.458503 4.305891 5.308371 14 H 4.602627 3.725740 6.003407 4.926932 2.701593 15 O 5.040741 3.973565 6.107641 4.993492 3.245678 16 S 5.050267 3.176084 5.599108 4.162651 2.778329 17 O 4.967271 3.541633 5.078715 3.821660 3.408285 18 H 4.041763 5.101914 5.933066 5.612165 4.021890 19 H 4.922879 1.801781 5.561597 3.720037 1.080597 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571568 2.494441 0.000000 14 H 1.081940 3.717073 5.562016 0.000000 15 O 2.800252 4.565468 5.942047 2.538457 0.000000 16 S 3.589192 5.164594 5.995144 3.339066 1.412241 17 O 4.548198 5.546290 5.806649 4.522571 2.624875 18 H 1.081049 2.433615 4.762159 1.800473 3.333502 19 H 2.704230 4.926491 6.006026 2.090304 2.997681 16 17 18 19 16 S 0.000000 17 O 1.409438 0.000000 18 H 4.364036 5.318982 0.000000 19 H 2.857182 3.853289 3.728042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137235 0.7278042 0.6306771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1864325477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118280724319E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050103 -0.000062137 -0.000135571 2 6 0.000053436 0.000053678 -0.000094732 3 6 -0.000218468 0.000173393 0.000095171 4 6 -0.000407531 0.000155771 0.000166717 5 6 -0.000480755 0.000038839 0.000241636 6 6 -0.000226759 -0.000059546 0.000088751 7 1 -0.000017876 0.000031274 0.000023282 8 1 0.000027775 -0.000004756 -0.000023344 9 1 0.000020779 0.000011619 -0.000020477 10 6 -0.000303094 0.000318773 0.000242589 11 6 -0.000532016 0.000251248 0.000195221 12 1 -0.000058484 -0.000005899 0.000038739 13 1 -0.000020689 -0.000013051 0.000010773 14 1 -0.000042749 0.000028445 0.000009772 15 8 0.001189844 -0.000300413 -0.000095634 16 16 0.000899284 -0.000532302 -0.000497297 17 8 0.000164226 -0.000133173 -0.000300936 18 1 -0.000060469 0.000015011 0.000031388 19 1 -0.000036557 0.000033225 0.000023955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189844 RMS 0.000276098 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007784748 at pt 143 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.31378 # 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 -2.536279 -1.195102 -0.262250 2 6 0 -1.474437 -1.385540 0.544786 3 6 0 -0.608298 -0.274262 0.972113 4 6 0 -0.936692 1.079220 0.453347 5 6 0 -2.117308 1.199896 -0.417287 6 6 0 -2.868513 0.134893 -0.757612 7 1 0 0.683947 -1.489784 2.164230 8 1 0 -3.177147 -2.019194 -0.573988 9 1 0 -1.212310 -2.376349 0.916231 10 6 0 0.440281 -0.508428 1.784483 11 6 0 -0.189309 2.162785 0.727245 12 1 0 -2.349793 2.201156 -0.781482 13 1 0 -3.737034 0.224865 -1.407575 14 1 0 0.706497 2.141825 1.333599 15 8 0 2.103635 1.072762 -0.528418 16 16 0 2.160970 -0.332836 -0.409273 17 8 0 1.827455 -1.450074 -1.200692 18 1 0 -0.405911 3.147337 0.336970 19 1 0 1.076117 0.268704 2.183749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472325 0.000000 4 C 2.871115 2.524395 1.486229 0.000000 5 C 2.436307 2.832551 2.526002 1.471876 0.000000 6 C 1.457618 2.439550 2.875400 2.467814 1.346983 7 H 4.042833 2.700386 2.137412 3.486169 4.663222 8 H 1.089504 2.133634 3.469034 3.959195 3.392692 9 H 2.130036 1.090131 2.187858 3.497311 3.922604 10 C 3.677030 2.443833 1.346959 2.487691 3.782516 11 C 4.214590 3.778286 2.484896 1.344512 2.440140 12 H 3.440778 3.922960 3.497942 2.186411 1.090508 13 H 2.184008 3.394770 3.962453 3.469131 2.134215 14 H 4.919086 4.221492 2.774317 2.145703 3.453506 15 O 5.171349 4.471868 3.379445 3.194917 4.224319 16 S 4.777998 3.903152 3.095239 3.511912 4.544556 17 O 4.470778 3.735418 3.469367 4.095569 4.816349 18 H 4.873840 4.661749 3.485931 2.138312 2.700057 19 H 4.601635 3.453700 2.144791 2.775362 4.222614 6 7 8 9 10 6 C 0.000000 7 H 4.878186 0.000000 8 H 2.183819 4.762999 0.000000 9 H 3.442541 2.437066 2.491765 0.000000 10 C 4.221875 1.080111 4.574996 2.640842 0.000000 11 C 3.673592 4.021039 5.301823 4.656821 2.941006 12 H 2.130512 5.612827 4.305685 5.012948 4.659457 13 H 1.088521 5.936572 2.458484 4.305882 5.308194 14 H 4.602350 3.725458 6.002970 4.926450 2.701482 15 O 5.065015 3.979008 6.119553 4.997886 3.258285 16 S 5.063181 3.184814 5.600574 4.160760 2.793594 17 O 4.975997 3.554136 5.075697 3.818313 3.423772 18 H 4.041947 5.101917 5.933181 5.612213 4.021935 19 H 4.922359 1.801793 5.561461 3.720189 1.080572 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571580 2.494426 0.000000 14 H 1.081930 3.717256 5.561811 0.000000 15 O 2.832390 4.601123 5.967015 2.561640 0.000000 16 S 3.611593 5.187161 6.007836 3.358131 1.411803 17 O 4.564759 5.563867 5.814788 4.536619 2.625438 18 H 1.081006 2.434105 4.762422 1.800494 3.369063 19 H 2.703747 4.925832 6.005494 2.089965 3.009677 16 17 18 19 16 S 0.000000 17 O 1.409183 0.000000 18 H 4.388322 5.337464 0.000000 19 H 2.874460 3.869515 3.727403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101943 0.7235160 0.6271449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8348945005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119613529856E-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=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 0.000039925 -0.000052459 -0.000118451 2 6 0.000057575 0.000050573 -0.000098491 3 6 -0.000193629 0.000158849 0.000072652 4 6 -0.000373507 0.000142448 0.000142546 5 6 -0.000450926 0.000034591 0.000226475 6 6 -0.000223398 -0.000054553 0.000098781 7 1 -0.000014662 0.000028808 0.000018482 8 1 0.000024923 -0.000003193 -0.000020323 9 1 0.000020338 0.000012330 -0.000021161 10 6 -0.000265927 0.000292564 0.000199369 11 6 -0.000481507 0.000228191 0.000156551 12 1 -0.000054432 -0.000007014 0.000036772 13 1 -0.000020962 -0.000012184 0.000012843 14 1 -0.000038944 0.000026236 0.000006643 15 8 0.001088076 -0.000288064 -0.000062034 16 16 0.000823704 -0.000491828 -0.000418358 17 8 0.000151578 -0.000108511 -0.000279480 18 1 -0.000054592 0.000013038 0.000026305 19 1 -0.000033634 0.000030179 0.000020880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088076 RMS 0.000251353 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 = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008567492 at pt 143 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.57948 # 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 -2.535291 -1.196657 -0.264969 2 6 0 -1.473080 -1.384450 0.542132 3 6 0 -0.612747 -0.270263 0.973838 4 6 0 -0.945659 1.082917 0.456751 5 6 0 -2.128329 1.201028 -0.411606 6 6 0 -2.874480 0.133555 -0.755192 7 1 0 0.680060 -1.481810 2.169317 8 1 0 -3.171512 -2.022937 -0.580372 9 1 0 -1.206087 -2.375207 0.910261 10 6 0 0.433884 -0.501244 1.789288 11 6 0 -0.201193 2.168279 0.730899 12 1 0 -2.366321 2.202491 -0.771630 13 1 0 -3.744119 0.221594 -1.403950 14 1 0 0.696421 2.148672 1.334605 15 8 0 2.123623 1.068167 -0.529346 16 16 0 2.168573 -0.337714 -0.412916 17 8 0 1.830239 -1.452091 -1.205913 18 1 0 -0.422144 3.153029 0.343681 19 1 0 1.067244 0.277796 2.188718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467594 1.472398 0.000000 4 C 2.871284 2.524553 1.486373 0.000000 5 C 2.436393 2.832607 2.526091 1.471973 0.000000 6 C 1.457680 2.439531 2.875422 2.467883 1.346956 7 H 4.042962 2.700597 2.137374 3.486211 4.663243 8 H 1.089493 2.133624 3.469108 3.959341 3.392737 9 H 2.130007 1.090139 2.187895 3.497444 3.922667 10 C 3.676897 2.443760 1.346755 2.487641 3.782406 11 C 4.214566 3.778256 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498027 2.186470 1.090498 13 H 2.184028 3.394735 3.962484 3.469217 2.134201 14 H 4.918722 4.221102 2.774044 2.145434 3.453476 15 O 5.186984 4.483266 3.396863 3.223833 4.255657 16 S 4.783932 3.907609 3.108598 3.531707 4.564110 17 O 4.473083 3.737934 3.480835 4.110514 4.831172 18 H 4.873973 4.661820 3.486023 2.138274 2.700339 19 H 4.601396 3.453629 2.144452 2.774834 4.222053 6 7 8 9 10 6 C 0.000000 7 H 4.878208 0.000000 8 H 2.183861 4.763215 0.000000 9 H 3.442551 2.437402 2.491782 0.000000 10 C 4.221685 1.080063 4.574901 2.640820 0.000000 11 C 3.673559 4.021045 5.301747 4.656742 2.941065 12 H 2.130491 5.612814 4.305712 5.013005 4.659360 13 H 1.088535 5.936597 2.458471 4.305874 5.308010 14 H 4.602096 3.725240 6.002530 4.925960 2.701428 15 O 5.089749 3.983596 6.131557 5.001626 3.270219 16 S 5.076577 3.192578 5.602190 4.158185 2.808130 17 O 4.985158 3.565945 5.072936 3.814395 3.438771 18 H 4.042115 5.101915 5.933255 5.612216 4.021974 19 H 4.921849 1.801805 5.561320 3.720337 1.080552 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571596 2.494415 0.000000 14 H 1.081922 3.717461 5.561628 0.000000 15 O 2.864128 4.637348 5.992663 2.584320 0.000000 16 S 3.633745 5.210238 6.021204 3.376859 1.411410 17 O 4.580942 5.581728 5.823564 4.550304 2.625932 18 H 1.080967 2.434597 4.762671 1.800515 3.404373 19 H 2.703349 4.925189 6.004967 2.089784 3.021339 16 17 18 19 16 S 0.000000 17 O 1.408953 0.000000 18 H 4.412430 5.355520 0.000000 19 H 2.891414 3.885638 3.726849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070955 0.7192581 0.6235807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910564356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120828393796E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030796 -0.000043654 -0.000103411 2 6 0.000059769 0.000047643 -0.000100786 3 6 -0.000171601 0.000145140 0.000053415 4 6 -0.000341950 0.000129904 0.000121038 5 6 -0.000422467 0.000030798 0.000212788 6 6 -0.000218810 -0.000050278 0.000106549 7 1 -0.000011996 0.000026566 0.000014456 8 1 0.000022289 -0.000001783 -0.000017702 9 1 0.000019623 0.000013104 -0.000021637 10 6 -0.000233499 0.000267941 0.000162512 11 6 -0.000434360 0.000206639 0.000122053 12 1 -0.000050528 -0.000008083 0.000035036 13 1 -0.000020891 -0.000011451 0.000014578 14 1 -0.000035315 0.000024048 0.000003545 15 8 0.000993453 -0.000275331 -0.000032531 16 16 0.000755015 -0.000452647 -0.000351514 17 8 0.000140581 -0.000087006 -0.000258345 18 1 -0.000049153 0.000011208 0.000021909 19 1 -0.000030955 0.000027244 0.000018047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993453 RMS 0.000228942 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516054 at pt 143 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 5.84517 # 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 -2.534450 -1.198152 -0.267554 2 6 0 -1.471547 -1.383330 0.539179 3 6 0 -0.617071 -0.266242 0.975216 4 6 0 -0.954648 1.086602 0.459918 5 6 0 -2.139657 1.202149 -0.405743 6 6 0 -2.880875 0.132247 -0.752350 7 1 0 0.676580 -1.473851 2.173706 8 1 0 -3.166063 -2.026592 -0.586498 9 1 0 -1.199432 -2.374033 0.903708 10 6 0 0.427737 -0.494041 1.793592 11 6 0 -0.212921 2.173733 0.733970 12 1 0 -2.383303 2.203782 -0.761457 13 1 0 -3.751900 0.218363 -1.399526 14 1 0 0.686567 2.155556 1.334915 15 8 0 2.143627 1.063439 -0.529781 16 16 0 2.176221 -0.342665 -0.416256 17 8 0 1.833068 -1.453904 -1.211216 18 1 0 -0.438215 3.158607 0.349682 19 1 0 1.058393 0.286936 2.193474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467646 1.472463 0.000000 4 C 2.871427 2.524685 1.486499 0.000000 5 C 2.436473 2.832658 2.526161 1.472062 0.000000 6 C 1.457738 2.439514 2.875428 2.467942 1.346934 7 H 4.043078 2.700801 2.137342 3.486245 4.663232 8 H 1.089482 2.133616 3.469170 3.959459 3.392779 9 H 2.129982 1.090147 2.187931 3.497551 3.922724 10 C 3.676771 2.443699 1.346571 2.487591 3.782280 11 C 4.214517 3.778199 2.484957 1.344291 2.440335 12 H 3.440922 3.923051 3.498089 2.186527 1.090488 13 H 2.184046 3.394703 3.962499 3.469292 2.134190 14 H 4.918355 4.220707 2.773799 2.145197 3.453464 15 O 5.202688 4.494312 3.413872 3.252591 4.287324 16 S 4.790031 3.911784 3.121621 3.551455 4.584034 17 O 4.475614 3.740234 3.492021 4.125315 4.846231 18 H 4.874067 4.661853 3.486097 2.138237 2.700611 19 H 4.601160 3.453561 2.144140 2.774351 4.221501 6 7 8 9 10 6 C 0.000000 7 H 4.878201 0.000000 8 H 2.183901 4.763418 0.000000 9 H 3.442560 2.437754 2.491800 0.000000 10 C 4.221489 1.080018 4.574815 2.640822 0.000000 11 C 3.673526 4.021060 5.301642 4.656629 2.941132 12 H 2.130474 5.612758 4.305739 5.013055 4.659235 13 H 1.088548 5.936583 2.458463 4.305868 5.307813 14 H 4.601858 3.725087 6.002078 4.925455 2.701434 15 O 5.114908 3.987344 6.143640 5.004712 3.281476 16 S 5.090454 3.199439 5.603980 4.154972 2.821974 17 O 4.994767 3.577089 5.070459 3.809934 3.453283 18 H 4.042266 5.101911 5.933285 5.612174 4.022012 19 H 4.921346 1.801817 5.561176 3.720487 1.080536 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571614 2.494410 0.000000 14 H 1.081917 3.717688 5.561463 0.000000 15 O 2.895365 4.674094 6.018958 2.606307 0.000000 16 S 3.655582 5.233815 6.035246 3.395111 1.411056 17 O 4.596691 5.599887 5.832993 4.563491 2.626369 18 H 1.080930 2.435095 4.762906 1.800535 3.439345 19 H 2.703035 4.924550 6.004438 2.089766 3.032624 16 17 18 19 16 S 0.000000 17 O 1.408747 0.000000 18 H 4.436310 5.373117 0.000000 19 H 2.908028 3.901610 3.726379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044314 0.7150310 0.6199893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1551846884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 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) = -0.121936090822E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022642 -0.000035619 -0.000090230 2 6 0.000060287 0.000044848 -0.000101894 3 6 -0.000152122 0.000132198 0.000037089 4 6 -0.000312689 0.000118109 0.000101875 5 6 -0.000395380 0.000027421 0.000200512 6 6 -0.000213247 -0.000046614 0.000112461 7 1 -0.000009799 0.000024511 0.000011091 8 1 0.000019871 -0.000000502 -0.000015432 9 1 0.000018675 0.000013929 -0.000021937 10 6 -0.000205276 0.000244803 0.000131200 11 6 -0.000390155 0.000186405 0.000090977 12 1 -0.000046771 -0.000009128 0.000033541 13 1 -0.000020520 -0.000010830 0.000016047 14 1 -0.000031885 0.000021899 0.000000482 15 8 0.000905283 -0.000262261 -0.000006672 16 16 0.000692615 -0.000414999 -0.000294771 17 8 0.000131057 -0.000068113 -0.000237860 18 1 -0.000044079 0.000009510 0.000018058 19 1 -0.000028504 0.000024436 0.000015465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905283 RMS 0.000208584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010655550 at pt 143 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.11087 # 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 -2.533769 -1.199586 -0.270008 2 6 0 -1.469858 -1.382181 0.535931 3 6 0 -0.621271 -0.262212 0.976252 4 6 0 -0.963643 1.090264 0.462837 5 6 0 -2.151290 1.203259 -0.399679 6 6 0 -2.887699 0.130971 -0.749077 7 1 0 0.673469 -1.465923 2.177436 8 1 0 -3.160816 -2.030150 -0.592381 9 1 0 -1.192380 -2.372824 0.896579 10 6 0 0.421823 -0.486841 1.797411 11 6 0 -0.224442 2.179121 0.736407 12 1 0 -2.400736 2.205032 -0.750920 13 1 0 -3.760381 0.215176 -1.394291 14 1 0 0.677035 2.162425 1.334402 15 8 0 2.163604 1.058592 -0.529698 16 16 0 2.183922 -0.347672 -0.419305 17 8 0 1.835958 -1.455509 -1.216586 18 1 0 -0.454069 3.164053 0.354941 19 1 0 1.049575 0.296095 2.198003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467687 1.472520 0.000000 4 C 2.871545 2.524794 1.486608 0.000000 5 C 2.436548 2.832705 2.526212 1.472144 0.000000 6 C 1.457791 2.439497 2.875421 2.467989 1.346914 7 H 4.043179 2.701001 2.137315 3.486270 4.663188 8 H 1.089472 2.133609 3.469222 3.959550 3.392818 9 H 2.129962 1.090154 2.187967 3.497633 3.922775 10 C 3.676649 2.443650 1.346405 2.487542 3.782136 11 C 4.214442 3.778112 2.484976 1.344198 2.440439 12 H 3.440987 3.923087 3.498129 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469358 2.134182 14 H 4.917978 4.220301 2.773577 2.144989 3.453471 15 O 5.218440 4.504996 3.430442 3.281128 4.319276 16 S 4.796316 3.915711 3.134324 3.571134 4.604328 17 O 4.478394 3.742341 3.502923 4.139951 4.861536 18 H 4.874121 4.661849 3.486155 2.138202 2.700875 19 H 4.600923 3.453497 2.143854 2.773906 4.220952 6 7 8 9 10 6 C 0.000000 7 H 4.878162 0.000000 8 H 2.183939 4.763610 0.000000 9 H 3.442569 2.438126 2.491820 0.000000 10 C 4.221282 1.079976 4.574736 2.640849 0.000000 11 C 3.673489 4.021089 5.301503 4.656476 2.941214 12 H 2.130461 5.612657 4.305766 5.013097 4.659078 13 H 1.088561 5.936527 2.458460 4.305863 5.307600 14 H 4.601632 3.725000 6.001606 4.924925 2.701503 15 O 5.140454 3.990270 6.155786 5.007146 3.292051 16 S 5.104819 3.205467 5.605971 4.151170 2.835171 17 O 5.004839 3.587600 5.068293 3.804966 3.467316 18 H 4.042400 5.101913 5.933266 5.612084 4.022056 19 H 4.920840 1.801828 5.561029 3.720644 1.080525 11 12 13 14 15 11 C 0.000000 12 H 2.636109 0.000000 13 H 4.571632 2.494411 0.000000 14 H 1.081914 3.717937 5.561313 0.000000 15 O 2.925982 4.711312 6.045863 2.627394 0.000000 16 S 3.677033 5.257884 6.049969 3.412738 1.410737 17 O 4.611938 5.618361 5.843096 4.576034 2.626761 18 H 1.080896 2.435603 4.763127 1.800556 3.473869 19 H 2.702808 4.923904 6.003898 2.089924 3.043488 16 17 18 19 16 S 0.000000 17 O 1.408559 0.000000 18 H 4.459896 5.390202 0.000000 19 H 2.924292 3.917389 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5022083 0.7108349 0.6163754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8275453586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122946184043E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015352 -0.000028258 -0.000078660 2 6 0.000059412 0.000042149 -0.000102090 3 6 -0.000134924 0.000119971 0.000023268 4 6 -0.000285547 0.000107044 0.000084713 5 6 -0.000369619 0.000024434 0.000189568 6 6 -0.000206989 -0.000043471 0.000116928 7 1 -0.000008009 0.000022619 0.000008294 8 1 0.000017647 0.000000670 -0.000013465 9 1 0.000017542 0.000014791 -0.000022110 10 6 -0.000180782 0.000223054 0.000104711 11 6 -0.000348596 0.000167343 0.000062746 12 1 -0.000043147 -0.000010177 0.000032268 13 1 -0.000019893 -0.000010315 0.000017315 14 1 -0.000028686 0.000019795 -0.000002551 15 8 0.000823068 -0.000248915 0.000015955 16 16 0.000635913 -0.000379060 -0.000246436 17 8 0.000122853 -0.000051382 -0.000218245 18 1 -0.000039324 0.000007942 0.000014651 19 1 -0.000026271 0.000021765 0.000013141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823068 RMS 0.000190053 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012018821 at pt 191 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.37656 # 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 -2.533262 -1.200954 -0.272335 2 6 0 -1.468035 -1.381006 0.532388 3 6 0 -0.625353 -0.258187 0.976946 4 6 0 -0.972624 1.093891 0.465499 5 6 0 -2.163229 1.204358 -0.393388 6 6 0 -2.894957 0.129731 -0.745360 7 1 0 0.670686 -1.458044 2.180542 8 1 0 -3.155793 -2.033602 -0.598034 9 1 0 -1.184967 -2.371581 0.888874 10 6 0 0.416122 -0.479664 1.800765 11 6 0 -0.235694 2.184415 0.738149 12 1 0 -2.418620 2.206243 -0.739971 13 1 0 -3.769568 0.212042 -1.388222 14 1 0 0.667937 2.169221 1.332924 15 8 0 2.183507 1.053644 -0.529068 16 16 0 2.191680 -0.352716 -0.422074 17 8 0 1.838924 -1.456899 -1.222011 18 1 0 -0.469643 3.169347 0.359409 19 1 0 1.040793 0.305240 2.202296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871638 2.524880 1.486704 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.043264 2.701199 2.137292 3.486289 4.663108 8 H 1.089463 2.133604 3.469264 3.959615 3.392853 9 H 2.129946 1.090160 2.188004 3.497689 3.922822 10 C 3.676529 2.443613 1.346254 2.487493 3.781969 11 C 4.214335 3.777992 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498147 2.186640 1.090467 13 H 2.184082 3.394643 3.962477 3.469414 2.134177 14 H 4.917581 4.219875 2.773378 2.144807 3.453493 15 O 5.234217 4.515303 3.446544 3.309372 4.351463 16 S 4.802812 3.919425 3.146723 3.590721 4.624990 17 O 4.481450 3.744282 3.513543 4.154398 4.877103 18 H 4.874131 4.661804 3.486199 2.138168 2.701133 19 H 4.600683 3.453439 2.143589 2.773496 4.220397 6 7 8 9 10 6 C 0.000000 7 H 4.878089 0.000000 8 H 2.183976 4.763791 0.000000 9 H 3.442579 2.438526 2.491843 0.000000 10 C 4.221061 1.079936 4.574663 2.640905 0.000000 11 C 3.673446 4.021136 5.301324 4.656279 2.941315 12 H 2.130453 5.612506 4.305794 5.013134 4.658884 13 H 1.088573 5.936424 2.458462 4.305861 5.307362 14 H 4.601412 3.724985 6.001103 4.924359 2.701643 15 O 5.166352 3.992392 6.167980 5.008926 3.301939 16 S 5.119682 3.210730 5.608192 4.146823 2.847759 17 O 5.015398 3.597520 5.066471 3.799525 3.480880 18 H 4.042515 5.101924 5.933193 5.611943 4.022110 19 H 4.920326 1.801839 5.560879 3.720814 1.080517 11 12 13 14 15 11 C 0.000000 12 H 2.636377 0.000000 13 H 4.571649 2.494419 0.000000 14 H 1.081913 3.718212 5.561171 0.000000 15 O 2.955843 4.748951 6.073346 2.647353 0.000000 16 S 3.698012 5.282442 6.065383 3.429574 1.410448 17 O 4.626601 5.637168 5.853902 4.587772 2.627116 18 H 1.080864 2.436127 4.763336 1.800576 3.507819 19 H 2.702674 4.923240 6.003339 2.090276 3.053892 16 17 18 19 16 S 0.000000 17 O 1.408389 0.000000 18 H 4.483111 5.406711 0.000000 19 H 2.940198 3.932942 3.725690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004354 0.7066697 0.6127438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084373191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123867309659E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.15D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008793 -0.000021480 -0.000068448 2 6 0.000057406 0.000039508 -0.000101651 3 6 -0.000119747 0.000108415 0.000011604 4 6 -0.000260342 0.000096728 0.000069243 5 6 -0.000345120 0.000021823 0.000179864 6 6 -0.000200307 -0.000040800 0.000120302 7 1 -0.000006572 0.000020866 0.000005988 8 1 0.000015601 0.000001741 -0.000011766 9 1 0.000016260 0.000015686 -0.000022198 10 6 -0.000159598 0.000202629 0.000082385 11 6 -0.000309490 0.000149311 0.000036899 12 1 -0.000039641 -0.000011243 0.000031212 13 1 -0.000019048 -0.000009893 0.000018455 14 1 -0.000025773 0.000017745 -0.000005554 15 8 0.000746460 -0.000235341 0.000035741 16 16 0.000584362 -0.000344988 -0.000205105 17 8 0.000115846 -0.000036440 -0.000199638 18 1 -0.000034851 0.000006498 0.000011606 19 1 -0.000024242 0.000019234 0.000011062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746460 RMS 0.000173175 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013639660 at pt 191 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.64225 # 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 -2.532947 -1.202254 -0.274535 2 6 0 -1.466097 -1.379808 0.528547 3 6 0 -0.629319 -0.254183 0.977299 4 6 0 -0.981566 1.097467 0.467887 5 6 0 -2.175472 1.205446 -0.386846 6 6 0 -2.902659 0.128533 -0.741180 7 1 0 0.668187 -1.450236 2.183064 8 1 0 -3.151022 -2.036937 -0.603468 9 1 0 -1.177224 -2.370305 0.880583 10 6 0 0.410613 -0.472537 1.803670 11 6 0 -0.246607 2.189582 0.739119 12 1 0 -2.436955 2.207421 -0.728559 13 1 0 -3.779477 0.208974 -1.381283 14 1 0 0.659387 2.175885 1.330329 15 8 0 2.203285 1.048616 -0.527859 16 16 0 2.199503 -0.357777 -0.424568 17 8 0 1.841984 -1.458063 -1.227481 18 1 0 -0.484859 3.174462 0.363019 19 1 0 1.032049 0.314338 2.206349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467737 1.472619 0.000000 4 C 2.871706 2.524944 1.486787 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457888 2.439469 2.875363 2.468051 1.346883 7 H 4.043334 2.701399 2.137272 3.486302 4.662990 8 H 1.089453 2.133600 3.469297 3.959651 3.392885 9 H 2.129935 1.090165 2.188041 3.497719 3.922864 10 C 3.676408 2.443588 1.346115 2.487446 3.781775 11 C 4.214190 3.777835 2.484992 1.344041 2.440664 12 H 3.441110 3.923148 3.498142 2.186696 1.090456 13 H 2.184101 3.394615 3.962439 3.469461 2.134173 14 H 4.917155 4.219418 2.773198 2.144649 3.453530 15 O 5.249999 4.525218 3.462143 3.337240 4.383833 16 S 4.809547 3.922959 3.158829 3.610182 4.646020 17 O 4.484816 3.746086 3.523879 4.168626 4.892944 18 H 4.874093 4.661716 3.486232 2.138135 2.701387 19 H 4.600439 3.453387 2.143344 2.773119 4.219825 6 7 8 9 10 6 C 0.000000 7 H 4.877976 0.000000 8 H 2.184012 4.763962 0.000000 9 H 3.442590 2.438960 2.491870 0.000000 10 C 4.220819 1.079898 4.574594 2.640993 0.000000 11 C 3.673393 4.021206 5.301097 4.656031 2.941442 12 H 2.130449 5.612300 4.305823 5.013165 4.658648 13 H 1.088584 5.936267 2.458469 4.305861 5.307094 14 H 4.601193 3.725048 6.000555 4.923744 2.701865 15 O 5.192564 3.993731 6.180207 5.010047 3.311133 16 S 5.135056 3.215298 5.610678 4.141977 2.859780 17 O 5.026471 3.606893 5.065037 3.793645 3.493989 18 H 4.042610 5.101951 5.933060 5.611744 4.022181 19 H 4.919794 1.801848 5.560724 3.721001 1.080511 11 12 13 14 15 11 C 0.000000 12 H 2.636669 0.000000 13 H 4.571661 2.494434 0.000000 14 H 1.081916 3.718515 5.561034 0.000000 15 O 2.984796 4.786955 6.101375 2.665937 0.000000 16 S 3.718422 5.307485 6.081506 3.445441 1.410186 17 O 4.640587 5.656326 5.865450 4.598533 2.627441 18 H 1.080834 2.436677 4.763530 1.800595 3.541045 19 H 2.702641 4.922544 6.002749 2.090848 3.063797 16 17 18 19 16 S 0.000000 17 O 1.408232 0.000000 18 H 4.505863 5.422561 0.000000 19 H 2.955743 3.948239 3.725478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991255 0.7025357 0.6090997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1982289898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124707423965E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002851 -0.000015207 -0.000059374 2 6 0.000054482 0.000036888 -0.000100816 3 6 -0.000106329 0.000097477 0.000001745 4 6 -0.000236930 0.000087231 0.000055200 5 6 -0.000321818 0.000019594 0.000171340 6 6 -0.000193439 -0.000038577 0.000122886 7 1 -0.000005434 0.000019229 0.000004104 8 1 0.000013700 0.000002724 -0.000010287 9 1 0.000014862 0.000016619 -0.000022243 10 6 -0.000141357 0.000183473 0.000063653 11 6 -0.000272722 0.000132167 0.000013079 12 1 -0.000036232 -0.000012337 0.000030359 13 1 -0.000018009 -0.000009566 0.000019528 14 1 -0.000023203 0.000015749 -0.000008547 15 8 0.000675226 -0.000221600 0.000053032 16 16 0.000537476 -0.000312893 -0.000169609 17 8 0.000109928 -0.000023000 -0.000182131 18 1 -0.000030640 0.000005177 0.000008864 19 1 -0.000022412 0.000016853 0.000009220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675226 RMS 0.000157822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015568695 at pt 191 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.90793 # 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 -2.532848 -1.203482 -0.276606 2 6 0 -1.464068 -1.378594 0.524404 3 6 0 -0.633174 -0.250221 0.977307 4 6 0 -0.990441 1.100975 0.469980 5 6 0 -2.188017 1.206522 -0.380024 6 6 0 -2.910817 0.127383 -0.736510 7 1 0 0.665924 -1.442524 2.185038 8 1 0 -3.146534 -2.040141 -0.608689 9 1 0 -1.169187 -2.369001 0.871693 10 6 0 0.405274 -0.465487 1.806145 11 6 0 -0.257104 2.194585 0.739233 12 1 0 -2.455735 2.208567 -0.716630 13 1 0 -3.790131 0.205986 -1.373427 14 1 0 0.651514 2.182351 1.326450 15 8 0 2.222881 1.043531 -0.526037 16 16 0 2.207396 -0.362835 -0.426790 17 8 0 1.845161 -1.458984 -1.232986 18 1 0 -0.499624 3.179365 0.365690 19 1 0 1.023340 0.323348 2.210162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467745 1.472662 0.000000 4 C 2.871747 2.524985 1.486860 0.000000 5 C 2.436744 2.832829 2.526260 1.472357 0.000000 6 C 1.457934 2.439458 2.875311 2.468065 1.346871 7 H 4.043387 2.701603 2.137254 3.486310 4.662829 8 H 1.089445 2.133598 3.469320 3.959656 3.392914 9 H 2.129929 1.090169 2.188079 3.497722 3.922904 10 C 3.676282 2.443576 1.345988 2.487400 3.781548 11 C 4.214000 3.777635 2.484992 1.343973 2.440785 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962380 3.469499 2.134172 14 H 4.916687 4.218921 2.773036 2.144511 3.453582 15 O 5.265761 4.534722 3.477195 3.364637 4.416323 16 S 4.816550 3.926345 3.170648 3.629476 4.667411 17 O 4.488530 3.747783 3.533927 4.182598 4.909072 18 H 4.874002 4.661581 3.486255 2.138102 2.701643 19 H 4.600185 3.453344 2.143117 2.772770 4.219227 6 7 8 9 10 6 C 0.000000 7 H 4.877820 0.000000 8 H 2.184047 4.764126 0.000000 9 H 3.442604 2.439440 2.491903 0.000000 10 C 4.220550 1.079862 4.574528 2.641116 0.000000 11 C 3.673327 4.021306 5.300812 4.655723 2.941603 12 H 2.130451 5.612032 4.305854 5.013192 4.658361 13 H 1.088594 5.936050 2.458481 4.305864 5.306786 14 H 4.600967 3.725199 5.999948 4.923064 2.702182 15 O 5.219049 3.994310 6.192454 5.010503 3.319624 16 S 5.150956 3.219241 5.613467 4.136674 2.871268 17 O 5.038092 3.615765 5.064041 3.787360 3.506655 18 H 4.042684 5.101999 5.932858 5.611481 4.022275 19 H 4.919234 1.801856 5.560563 3.721212 1.080507 11 12 13 14 15 11 C 0.000000 12 H 2.636989 0.000000 13 H 4.571667 2.494459 0.000000 14 H 1.081923 3.718851 5.560896 0.000000 15 O 3.012666 4.825254 6.129916 2.682874 0.000000 16 S 3.738150 5.333002 6.098362 3.460143 1.409948 17 O 4.653787 5.675849 5.877786 4.608126 2.627743 18 H 1.080806 2.437260 4.763712 1.800614 3.573373 19 H 2.702720 4.921801 6.002116 2.091673 3.073165 16 17 18 19 16 S 0.000000 17 O 1.408087 0.000000 18 H 4.528042 5.437652 0.000000 19 H 2.970917 3.963251 3.725363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982955 0.6984341 0.6054493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8973947128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125474005413E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002570 -0.000009378 -0.000051235 2 6 0.000050817 0.000034286 -0.000099787 3 6 -0.000094478 0.000087142 -0.000006599 4 6 -0.000215180 0.000078643 0.000042376 5 6 -0.000299621 0.000017742 0.000163927 6 6 -0.000186615 -0.000036782 0.000124953 7 1 -0.000004551 0.000017690 0.000002578 8 1 0.000011927 0.000003612 -0.000009007 9 1 0.000013372 0.000017592 -0.000022282 10 6 -0.000125717 0.000165541 0.000047998 11 6 -0.000238242 0.000115762 -0.000009009 12 1 -0.000032910 -0.000013466 0.000029703 13 1 -0.000016789 -0.000009325 0.000020588 14 1 -0.000021047 0.000013799 -0.000011550 15 8 0.000609192 -0.000207752 0.000068146 16 16 0.000494864 -0.000282854 -0.000138976 17 8 0.000104991 -0.000010846 -0.000165788 18 1 -0.000026676 0.000003975 0.000006373 19 1 -0.000020765 0.000014622 0.000007592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609192 RMS 0.000143898 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017866804 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.17361 # 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 -2.532990 -1.204630 -0.278545 2 6 0 -1.461970 -1.377373 0.519951 3 6 0 -0.636916 -0.246323 0.976964 4 6 0 -0.999214 1.104395 0.471751 5 6 0 -2.200856 1.207586 -0.372897 6 6 0 -2.919446 0.126292 -0.731317 7 1 0 0.663846 -1.434943 2.186502 8 1 0 -3.142372 -2.043197 -0.613698 9 1 0 -1.160891 -2.367678 0.862183 10 6 0 0.400082 -0.458549 1.808206 11 6 0 -0.267092 2.199382 0.738392 12 1 0 -2.474944 2.209685 -0.704130 13 1 0 -3.801555 0.203099 -1.364594 14 1 0 0.644449 2.188547 1.321108 15 8 0 2.242228 1.038418 -0.523564 16 16 0 2.215360 -0.367865 -0.428736 17 8 0 1.848474 -1.459645 -1.238516 18 1 0 -0.513831 3.184020 0.367324 19 1 0 1.014664 0.332227 2.213735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871761 2.525003 1.486923 0.000000 5 C 2.436802 2.832868 2.526239 1.472420 0.000000 6 C 1.457980 2.439449 2.875240 2.468066 1.346861 7 H 4.043421 2.701815 2.137237 3.486313 4.662617 8 H 1.089436 2.133597 3.469333 3.959630 3.392938 9 H 2.129928 1.090172 2.188120 3.497695 3.922940 10 C 3.676149 2.443579 1.345871 2.487355 3.781282 11 C 4.213757 3.777383 2.484987 1.343911 2.440914 12 H 3.441227 3.923197 3.498057 2.186811 1.090433 13 H 2.184139 3.394563 3.962299 3.469526 2.134173 14 H 4.916163 4.218370 2.772892 2.144393 3.453650 15 O 5.281478 4.543793 3.491650 3.391453 4.448855 16 S 4.823854 3.929615 3.182177 3.648550 4.689150 17 O 4.492638 3.749402 3.543679 4.196265 4.925493 18 H 4.873849 4.661392 3.486269 2.138070 2.701902 19 H 4.599917 3.453311 2.142905 2.772447 4.218588 6 7 8 9 10 6 C 0.000000 7 H 4.877612 0.000000 8 H 2.184082 4.764283 0.000000 9 H 3.442621 2.439976 2.491943 0.000000 10 C 4.220246 1.079827 4.574463 2.641282 0.000000 11 C 3.673245 4.021441 5.300459 4.655345 2.941806 12 H 2.130458 5.611691 4.305886 5.013215 4.658013 13 H 1.088603 5.935762 2.458498 4.305872 5.306429 14 H 4.600727 3.725449 5.999263 4.922302 2.702609 15 O 5.245761 3.994154 6.204708 5.010290 3.327395 16 S 5.167396 3.222627 5.616605 4.130956 2.882250 17 O 5.050297 3.624183 5.063544 3.780706 3.518884 18 H 4.042734 5.102074 5.932575 5.611143 4.022398 19 H 4.918634 1.801861 5.560393 3.721454 1.080505 11 12 13 14 15 11 C 0.000000 12 H 2.637344 0.000000 13 H 4.571665 2.494493 0.000000 14 H 1.081935 3.719227 5.560751 0.000000 15 O 3.039253 4.863763 6.158929 2.697871 0.000000 16 S 3.757062 5.358971 6.115971 3.473465 1.409733 17 O 4.666075 5.695743 5.890962 4.616346 2.628025 18 H 1.080779 2.437890 4.763881 1.800634 3.604601 19 H 2.702926 4.920991 6.001423 2.092790 3.081952 16 17 18 19 16 S 0.000000 17 O 1.407953 0.000000 18 H 4.549515 5.451865 0.000000 19 H 2.985709 3.977949 3.725353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979663 0.6943675 0.6018001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065537183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126174211489E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007530 -0.000003940 -0.000043863 2 6 0.000046526 0.000031667 -0.000098752 3 6 -0.000083990 0.000077408 -0.000013672 4 6 -0.000194971 0.000071100 0.000030590 5 6 -0.000278479 0.000016304 0.000157620 6 6 -0.000179998 -0.000035410 0.000126689 7 1 -0.000003881 0.000016231 0.000001360 8 1 0.000010256 0.000004407 -0.000007887 9 1 0.000011801 0.000018606 -0.000022336 10 6 -0.000112377 0.000148803 0.000034953 11 6 -0.000206047 0.000099920 -0.000029603 12 1 -0.000029654 -0.000014628 0.000029234 13 1 -0.000015387 -0.000009180 0.000021688 14 1 -0.000019381 0.000011881 -0.000014593 15 8 0.000548226 -0.000193894 0.000081378 16 16 0.000456173 -0.000254938 -0.000112444 17 8 0.000100961 0.000000229 -0.000150616 18 1 -0.000022955 0.000002889 0.000004093 19 1 -0.000019294 0.000012544 0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548226 RMS 0.000131339 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020614695 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43928 # 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 -2.533403 -1.205694 -0.280341 2 6 0 -1.459830 -1.376155 0.515180 3 6 0 -0.640546 -0.242518 0.976261 4 6 0 -1.007844 1.107702 0.473169 5 6 0 -2.213971 1.208636 -0.365439 6 6 0 -2.928557 0.125269 -0.725568 7 1 0 0.661901 -1.427532 2.187492 8 1 0 -3.138587 -2.046086 -0.618489 9 1 0 -1.152378 -2.366348 0.852034 10 6 0 0.395017 -0.451764 1.809866 11 6 0 -0.276474 2.203924 0.736489 12 1 0 -2.494554 2.210780 -0.691011 13 1 0 -3.813774 0.200336 -1.354717 14 1 0 0.638333 2.194393 1.314119 15 8 0 2.261250 1.033312 -0.520401 16 16 0 2.223393 -0.372840 -0.430400 17 8 0 1.851946 -1.460021 -1.244060 18 1 0 -0.527358 3.188384 0.367811 19 1 0 1.006019 0.340921 2.217073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472737 0.000000 4 C 2.871744 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875149 2.468053 1.346852 7 H 4.043437 2.702038 2.137220 3.486312 4.662348 8 H 1.089427 2.133597 3.469336 3.959566 3.392958 9 H 2.129934 1.090174 2.188163 3.497635 3.922975 10 C 3.676006 2.443598 1.345761 2.487310 3.780966 11 C 4.213451 3.777072 2.484978 1.343853 2.441053 12 H 3.441286 3.923219 3.497972 2.186870 1.090420 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.915568 4.217749 2.772763 2.144293 3.453733 15 O 5.297119 4.552405 3.505447 3.417556 4.481334 16 S 4.831488 3.932798 3.193404 3.667333 4.711209 17 O 4.497190 3.750976 3.553119 4.209569 4.942204 18 H 4.873627 4.661141 3.486275 2.138038 2.702170 19 H 4.599630 3.453288 2.142706 2.772146 4.217894 6 7 8 9 10 6 C 0.000000 7 H 4.877346 0.000000 8 H 2.184116 4.764436 0.000000 9 H 3.442643 2.440580 2.491993 0.000000 10 C 4.219898 1.079793 4.574399 2.641497 0.000000 11 C 3.673141 4.021621 5.300023 4.654884 2.942060 12 H 2.130471 5.611266 4.305920 5.013234 4.657590 13 H 1.088611 5.935391 2.458521 4.305884 5.306010 14 H 4.600468 3.725813 5.998480 4.921435 2.703167 15 O 5.272639 3.993289 6.216956 5.009403 3.334429 16 S 5.184383 3.225522 5.620139 4.124869 2.892746 17 O 5.063119 3.632191 5.063618 3.773724 3.530678 18 H 4.042760 5.102182 5.932199 5.610719 4.022559 19 H 4.917979 1.801865 5.560212 3.721735 1.080504 11 12 13 14 15 11 C 0.000000 12 H 2.637742 0.000000 13 H 4.571652 2.494540 0.000000 14 H 1.081952 3.719650 5.560595 0.000000 15 O 3.064334 4.902368 6.188364 2.710615 0.000000 16 S 3.775007 5.385354 6.134352 3.485175 1.409537 17 O 4.677311 5.716004 5.905032 4.622973 2.628292 18 H 1.080753 2.438581 4.764039 1.800654 3.634500 19 H 2.703275 4.920094 6.000654 2.094249 3.090109 16 17 18 19 16 S 0.000000 17 O 1.407828 0.000000 18 H 4.570130 5.465060 0.000000 19 H 3.000094 3.992295 3.725461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981616 0.6903406 0.5981616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3264977989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126814990644E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012071 0.000001129 -0.000037098 2 6 0.000041682 0.000029038 -0.000097846 3 6 -0.000074701 0.000068289 -0.000019691 4 6 -0.000176193 0.000064769 0.000019704 5 6 -0.000258306 0.000015290 0.000152392 6 6 -0.000173734 -0.000034431 0.000128264 7 1 -0.000003385 0.000014836 0.000000403 8 1 0.000008674 0.000005098 -0.000006915 9 1 0.000010171 0.000019653 -0.000022425 10 6 -0.000101056 0.000133228 0.000024105 11 6 -0.000176179 0.000084451 -0.000048898 12 1 -0.000026448 -0.000015812 0.000028939 13 1 -0.000013794 -0.000009122 0.000022869 14 1 -0.000018286 0.000009971 -0.000017714 15 8 0.000492188 -0.000180131 0.000093014 16 16 0.000421143 -0.000229161 -0.000089378 17 8 0.000097755 0.000010363 -0.000136629 18 1 -0.000019480 0.000001916 0.000001997 19 1 -0.000017983 0.000010626 0.000004906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492188 RMS 0.000120098 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023904696 at pt 287 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.70494 # 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 -2.534121 -1.206665 -0.281981 2 6 0 -1.457677 -1.374952 0.510087 3 6 0 -0.644059 -0.238836 0.975190 4 6 0 -1.016279 1.110870 0.474199 5 6 0 -2.227335 1.209672 -0.357632 6 6 0 -2.938157 0.124329 -0.719227 7 1 0 0.660037 -1.420340 2.188044 8 1 0 -3.135236 -2.048785 -0.623047 9 1 0 -1.143698 -2.365024 0.841228 10 6 0 0.390061 -0.445179 1.811140 11 6 0 -0.285139 2.208157 0.733413 12 1 0 -2.514516 2.211853 -0.677231 13 1 0 -3.826805 0.197726 -1.343732 14 1 0 0.633308 2.199800 1.305300 15 8 0 2.279855 1.028252 -0.516512 16 16 0 2.231486 -0.377726 -0.431772 17 8 0 1.855597 -1.460089 -1.249604 18 1 0 -0.540068 3.192408 0.367032 19 1 0 0.997408 0.349370 2.220173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871693 2.524962 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468024 1.346844 7 H 4.043431 2.702279 2.137203 3.486305 4.662011 8 H 1.089417 2.133599 3.469328 3.959462 3.392974 9 H 2.129947 1.090174 2.188209 3.497539 3.923007 10 C 3.675848 2.443635 1.345658 2.487266 3.780591 11 C 4.213069 3.776691 2.484965 1.343799 2.441204 12 H 3.441347 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.914883 4.217042 2.772650 2.144210 3.453835 15 O 5.312647 4.560530 3.518516 3.442794 4.513636 16 S 4.839483 3.935922 3.204308 3.685740 4.733542 17 O 4.502238 3.752539 3.562225 4.222440 4.959191 18 H 4.873326 4.660821 3.486274 2.138005 2.702452 19 H 4.599317 3.453277 2.142518 2.771866 4.217127 6 7 8 9 10 6 C 0.000000 7 H 4.877010 0.000000 8 H 2.184150 4.764585 0.000000 9 H 3.442670 2.441270 2.492054 0.000000 10 C 4.219494 1.079761 4.574334 2.641770 0.000000 11 C 3.673011 4.021853 5.299489 4.654324 2.942377 12 H 2.130492 5.610741 4.305957 5.013249 4.657079 13 H 1.088618 5.934924 2.458549 4.305902 5.305516 14 H 4.600180 3.726308 5.997576 4.920440 2.703879 15 O 5.299605 3.991746 6.229182 5.007843 3.340700 16 S 5.201913 3.227992 5.624120 4.118464 2.902766 17 O 5.076589 3.639830 5.064341 3.766465 3.542032 18 H 4.042759 5.102332 5.931716 5.610194 4.022764 19 H 4.917254 1.801867 5.560017 3.722063 1.080503 11 12 13 14 15 11 C 0.000000 12 H 2.638191 0.000000 13 H 4.571626 2.494602 0.000000 14 H 1.081975 3.720131 5.560421 0.000000 15 O 3.087666 4.940924 6.218147 2.720779 0.000000 16 S 3.791814 5.412089 6.153512 3.495030 1.409360 17 O 4.687338 5.736607 5.920042 4.627776 2.628547 18 H 1.080729 2.439348 4.764187 1.800675 3.662812 19 H 2.703788 4.919086 5.999787 2.096105 3.097579 16 17 18 19 16 S 0.000000 17 O 1.407711 0.000000 18 H 4.589713 5.477085 0.000000 19 H 3.014039 4.006243 3.725699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4989067 0.6863608 0.5945457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0582138469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127403152780E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000016237 0.000005845 -0.000030803 2 6 0.000036373 0.000026417 -0.000097164 3 6 -0.000066509 0.000059786 -0.000024844 4 6 -0.000158707 0.000059832 0.000009637 5 6 -0.000239039 0.000014706 0.000148240 6 6 -0.000167906 -0.000033799 0.000129770 7 1 -0.000003033 0.000013494 -0.000000335 8 1 0.000007168 0.000005677 -0.000006066 9 1 0.000008488 0.000020716 -0.000022558 10 6 -0.000091471 0.000118793 0.000015081 11 6 -0.000148721 0.000069132 -0.000067074 12 1 -0.000023300 -0.000016991 0.000028811 13 1 -0.000012001 -0.000009143 0.000024160 14 1 -0.000017834 0.000008050 -0.000020941 15 8 0.000440925 -0.000166514 0.000103315 16 16 0.000389576 -0.000205555 -0.000069224 17 8 0.000095290 0.000019639 -0.000123854 18 1 -0.000016254 0.000001042 0.000000049 19 1 -0.000016809 0.000008873 0.000003800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440925 RMS 0.000110142 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027832005 at pt 287 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.97058 # 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 -2.535179 -1.207533 -0.283450 2 6 0 -1.455543 -1.373781 0.504672 3 6 0 -0.647448 -0.235313 0.973741 4 6 0 -1.024461 1.113867 0.474805 5 6 0 -2.240904 1.210693 -0.349461 6 6 0 -2.948243 0.123485 -0.712262 7 1 0 0.658204 -1.413423 2.188190 8 1 0 -3.132385 -2.051266 -0.627353 9 1 0 -1.134912 -2.363723 0.829761 10 6 0 0.385202 -0.438850 1.812036 11 6 0 -0.292977 2.212022 0.729058 12 1 0 -2.534757 2.212910 -0.662764 13 1 0 -3.840652 0.195299 -1.331577 14 1 0 0.629510 2.204674 1.294478 15 8 0 2.297937 1.023285 -0.511864 16 16 0 2.239623 -0.382490 -0.432842 17 8 0 1.859447 -1.459823 -1.255130 18 1 0 -0.551818 3.196040 0.364870 19 1 0 0.988844 0.357506 2.223032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871605 2.524899 1.487065 0.000000 5 C 2.436959 2.832991 2.526044 1.472590 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 4.043401 2.702541 2.137184 3.486293 4.661596 8 H 1.089408 2.133603 3.469308 3.959313 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923039 10 C 3.675672 2.443694 1.345560 2.487220 3.780144 11 C 4.212600 3.776227 2.484948 1.343748 2.441369 12 H 3.441411 3.923259 3.497697 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469540 2.134190 14 H 4.914090 4.216229 2.772550 2.144142 3.453956 15 O 5.328014 4.568137 3.530776 3.466994 4.545610 16 S 4.847861 3.939016 3.214859 3.703668 4.756081 17 O 4.507833 3.754127 3.570968 4.234794 4.976421 18 H 4.872935 4.660421 3.486266 2.137972 2.702755 19 H 4.598972 3.453281 2.142339 2.771602 4.216269 6 7 8 9 10 6 C 0.000000 7 H 4.876593 0.000000 8 H 2.184184 4.764733 0.000000 9 H 3.442704 2.442061 2.492129 0.000000 10 C 4.219023 1.079729 4.574267 2.642110 0.000000 11 C 3.672850 4.022146 5.298841 4.653648 2.942769 12 H 2.130521 5.610101 4.305998 5.013260 4.656461 13 H 1.088624 5.934344 2.458583 4.305927 5.304930 14 H 4.599856 3.726952 5.996526 4.919289 2.704769 15 O 5.326556 3.989556 6.241361 5.005620 3.346177 16 S 5.219966 3.230096 5.628598 4.111805 2.912307 17 O 5.090722 3.647134 5.065797 3.758989 3.552927 18 H 4.042729 5.102528 5.931109 5.609553 4.023024 19 H 4.916439 1.801868 5.559803 3.722450 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.638702 0.000000 13 H 4.571584 2.494679 0.000000 14 H 1.082006 3.720679 5.560225 0.000000 15 O 3.108990 4.979248 6.248180 2.728039 0.000000 16 S 3.807304 5.439088 6.173436 3.502787 1.409201 17 O 4.695996 5.757508 5.936026 4.630527 2.628791 18 H 1.080705 2.440210 4.764326 1.800698 3.689258 19 H 2.704488 4.917938 5.998799 2.098420 3.104294 16 17 18 19 16 S 0.000000 17 O 1.407600 0.000000 18 H 4.608076 5.487773 0.000000 19 H 3.027492 4.019732 3.726081 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002263 0.6824383 0.5909674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8028781377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127945397624E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000020034 0.000010200 -0.000024871 2 6 0.000030630 0.000023810 -0.000096778 3 6 -0.000059277 0.000051943 -0.000029286 4 6 -0.000142387 0.000056466 0.000000325 5 6 -0.000220617 0.000014548 0.000145118 6 6 -0.000162595 -0.000033439 0.000131310 7 1 -0.000002791 0.000012191 -0.000000896 8 1 0.000005729 0.000006128 -0.000005318 9 1 0.000006774 0.000021758 -0.000022729 10 6 -0.000083379 0.000105471 0.000007536 11 6 -0.000123770 0.000053749 -0.000084273 12 1 -0.000020203 -0.000018126 0.000028823 13 1 -0.000010006 -0.000009226 0.000025579 14 1 -0.000018084 0.000006083 -0.000024294 15 8 0.000394246 -0.000153160 0.000112539 16 16 0.000361299 -0.000184099 -0.000051559 17 8 0.000093500 0.000028154 -0.000112277 18 1 -0.000013282 0.000000256 -0.000001775 19 1 -0.000015752 0.000007294 0.000002826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394246 RMS 0.000101449 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032488583 at pt 287 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 8.23621 # 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 -2.536610 -1.208290 -0.284729 2 6 0 -1.453467 -1.372656 0.498943 3 6 0 -0.650704 -0.231990 0.971909 4 6 0 -1.032328 1.116662 0.474952 5 6 0 -2.254616 1.211696 -0.340928 6 6 0 -2.958797 0.122754 -0.704653 7 1 0 0.656354 -1.406842 2.187962 8 1 0 -3.130103 -2.053504 -0.631379 9 1 0 -1.126096 -2.362464 0.817645 10 6 0 0.380432 -0.432835 1.812562 11 6 0 -0.299878 2.215457 0.723328 12 1 0 -2.555177 2.213954 -0.647606 13 1 0 -3.855296 0.193090 -1.318211 14 1 0 0.627058 2.208918 1.281510 15 8 0 2.315377 1.018460 -0.506433 16 16 0 2.247781 -0.387090 -0.433598 17 8 0 1.863509 -1.459199 -1.260617 18 1 0 -0.562461 3.199224 0.361216 19 1 0 0.980350 0.365256 2.225640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472835 0.000000 4 C 2.871477 2.524805 1.487099 0.000000 5 C 2.437008 2.833037 2.525926 1.472643 0.000000 6 C 1.458169 2.439450 2.874716 2.467914 1.346834 7 H 4.043346 2.702831 2.137163 3.486277 4.661091 8 H 1.089397 2.133610 3.469274 3.959113 3.392988 9 H 2.129999 1.090166 2.188313 3.497220 3.923069 10 C 3.675472 2.443777 1.345466 2.487173 3.779613 11 C 4.212029 3.775668 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961660 3.469520 2.134202 14 H 4.913167 4.215289 2.772464 2.144090 3.454099 15 O 5.343159 4.575194 3.542140 3.489969 4.577069 16 S 4.856638 3.942107 3.225015 3.721001 4.778732 17 O 4.514019 3.755778 3.579313 4.246544 4.993842 18 H 4.872442 4.659930 3.486253 2.137938 2.703084 19 H 4.598588 3.453301 2.142168 2.771352 4.215298 6 7 8 9 10 6 C 0.000000 7 H 4.876085 0.000000 8 H 2.184219 4.764883 0.000000 9 H 3.442745 2.442972 2.492222 0.000000 10 C 4.218471 1.079698 4.574197 2.642528 0.000000 11 C 3.672653 4.022509 5.298059 4.652837 2.943246 12 H 2.130559 5.609326 4.306042 5.013266 4.655718 13 H 1.088629 5.933635 2.458624 4.305958 5.304236 14 H 4.599486 3.727765 5.995301 4.917952 2.705863 15 O 5.353362 3.986754 6.253465 5.002755 3.350821 16 S 5.238498 3.231890 5.633621 4.104968 2.921356 17 O 5.105517 3.654130 5.068067 3.751373 3.563337 18 H 4.042669 5.102779 5.930361 5.608778 4.023345 19 H 4.915516 1.801867 5.559567 3.722905 1.080502 11 12 13 14 15 11 C 0.000000 12 H 2.639286 0.000000 13 H 4.571525 2.494777 0.000000 14 H 1.082045 3.721307 5.560001 0.000000 15 O 3.128046 5.017113 6.278329 2.732096 0.000000 16 S 3.821295 5.466226 6.194086 3.508218 1.409058 17 O 4.703125 5.778635 5.952992 4.631016 2.629025 18 H 1.080682 2.441187 4.764460 1.800723 3.713555 19 H 2.705396 4.916622 5.997666 2.101257 3.110175 16 17 18 19 16 S 0.000000 17 O 1.407496 0.000000 18 H 4.625023 5.496961 0.000000 19 H 3.040387 4.032691 3.726623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021408 0.6785869 0.5874444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5618172919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128448299013E-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000023486 0.000014145 -0.000019171 2 6 0.000024501 0.000021241 -0.000096725 3 6 -0.000052910 0.000044797 -0.000033166 4 6 -0.000127077 0.000054790 -0.000008299 5 6 -0.000202995 0.000014789 0.000142976 6 6 -0.000157840 -0.000033218 0.000132920 7 1 -0.000002637 0.000010925 -0.000001312 8 1 0.000004357 0.000006438 -0.000004655 9 1 0.000005049 0.000022721 -0.000022922 10 6 -0.000076525 0.000093218 0.000001159 11 6 -0.000101426 0.000038123 -0.000100601 12 1 -0.000017183 -0.000019165 0.000028941 13 1 -0.000007815 -0.000009345 0.000027121 14 1 -0.000019055 0.000004050 -0.000027763 15 8 0.000351925 -0.000140180 0.000120926 16 16 0.000336170 -0.000164739 -0.000036005 17 8 0.000092317 0.000035970 -0.000101895 18 1 -0.000010582 -0.000000462 -0.000003492 19 1 -0.000014788 0.000005901 0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351925 RMS 0.000093993 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037919790 at pt 382 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.50182 # 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 -2.538443 -1.208926 -0.285794 2 6 0 -1.451488 -1.371595 0.492922 3 6 0 -0.653817 -0.228904 0.969693 4 6 0 -1.039813 1.119224 0.474610 5 6 0 -2.268390 1.212680 -0.332047 6 6 0 -2.969782 0.122151 -0.696392 7 1 0 0.654452 -1.400661 2.187389 8 1 0 -3.128459 -2.055469 -0.635090 9 1 0 -1.117337 -2.361266 0.804914 10 6 0 0.375755 -0.427194 1.812722 11 6 0 -0.305748 2.218403 0.716156 12 1 0 -2.575642 2.214989 -0.631779 13 1 0 -3.870690 0.191133 -1.303620 14 1 0 0.626039 2.212435 1.266303 15 8 0 2.332046 1.013830 -0.500209 16 16 0 2.255930 -0.391487 -0.434033 17 8 0 1.867790 -1.458199 -1.266041 18 1 0 -0.571864 3.201909 0.355986 19 1 0 0.971963 0.372546 2.227976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467490 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437056 2.833087 2.525775 1.472695 0.000000 6 C 1.458221 2.439460 2.874504 2.467829 1.346830 7 H 4.043263 2.703155 2.137139 3.486254 4.660485 8 H 1.089387 2.133619 3.469226 3.958858 3.392987 9 H 2.130041 1.090158 2.188372 3.496987 3.923098 10 C 3.675245 2.443887 1.345375 2.487124 3.778985 11 C 4.211343 3.775002 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497247 2.187137 1.090351 13 H 2.184266 3.394440 3.961396 3.469483 2.134216 14 H 4.912094 4.214203 2.772390 2.144051 3.454266 15 O 5.358011 4.581670 3.552517 3.511527 4.607802 16 S 4.865819 3.945226 3.234734 3.737619 4.801377 17 O 4.520831 3.757534 3.587224 4.257597 5.011380 18 H 4.871835 4.659338 3.486235 2.137902 2.703446 19 H 4.598156 3.453339 2.142003 2.771112 4.214194 6 7 8 9 10 6 C 0.000000 7 H 4.875471 0.000000 8 H 2.184255 4.765037 0.000000 9 H 3.442794 2.444021 2.492335 0.000000 10 C 4.217826 1.079669 4.574121 2.643035 0.000000 11 C 3.672416 4.022951 5.297127 4.651873 2.943822 12 H 2.130608 5.608399 4.306092 5.013267 4.654832 13 H 1.088632 5.932779 2.458671 4.305997 5.303415 14 H 4.599064 3.728762 5.993877 4.916399 2.707186 15 O 5.379867 3.983375 6.265454 4.999287 3.354591 16 S 5.257445 3.233422 5.639229 4.098042 2.929888 17 O 5.120949 3.660831 5.071227 3.743711 3.573224 18 H 4.042576 5.103091 5.929456 5.607851 4.023736 19 H 4.914466 1.801866 5.559304 3.723440 1.080501 11 12 13 14 15 11 C 0.000000 12 H 2.639955 0.000000 13 H 4.571447 2.494897 0.000000 14 H 1.082093 3.722028 5.559743 0.000000 15 O 3.144598 5.054256 6.308426 2.732706 0.000000 16 S 3.833621 5.493351 6.215392 3.511138 1.408932 17 O 4.708585 5.799887 5.970919 4.629068 2.629251 18 H 1.080660 2.442298 4.764590 1.800752 3.735433 19 H 2.706535 4.915109 5.996363 2.104678 3.115135 16 17 18 19 16 S 0.000000 17 O 1.407397 0.000000 18 H 4.640371 5.504498 0.000000 19 H 3.052639 4.045033 3.727337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046634 0.6748226 0.5839967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3364143128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128918241221E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000026617 0.000017643 -0.000013633 2 6 0.000018033 0.000018727 -0.000096970 3 6 -0.000047310 0.000038375 -0.000036612 4 6 -0.000112631 0.000054828 -0.000016261 5 6 -0.000186189 0.000015370 0.000141682 6 6 -0.000153633 -0.000032985 0.000134616 7 1 -0.000002544 0.000009692 -0.000001624 8 1 0.000003049 0.000006596 -0.000004047 9 1 0.000003348 0.000023532 -0.000023112 10 6 -0.000070669 0.000081994 -0.000004337 11 6 -0.000081769 0.000022152 -0.000116115 12 1 -0.000014272 -0.000020036 0.000029121 13 1 -0.000005466 -0.000009466 0.000028760 14 1 -0.000020707 0.000001944 -0.000031301 15 8 0.000313699 -0.000127706 0.000128687 16 16 0.000314044 -0.000147362 -0.000022244 17 8 0.000091682 0.000043132 -0.000092693 18 1 -0.000008163 -0.000001136 -0.000005118 19 1 -0.000013885 0.000004704 0.000001200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314044 RMS 0.000087744 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044283400 at pt 50 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.76742 # 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 -2.540700 -1.209431 -0.286624 2 6 0 -1.449651 -1.370612 0.486644 3 6 0 -0.656773 -0.226092 0.967099 4 6 0 -1.046854 1.121525 0.473758 5 6 0 -2.282131 1.213646 -0.322850 6 6 0 -2.981143 0.121692 -0.687491 7 1 0 0.652472 -1.394939 2.186494 8 1 0 -3.127517 -2.057137 -0.638446 9 1 0 -1.108737 -2.360146 0.791632 10 6 0 0.371181 -0.421985 1.812518 11 6 0 -0.310516 2.220808 0.707511 12 1 0 -2.595999 2.216019 -0.615341 13 1 0 -3.886755 0.189459 -1.287824 14 1 0 0.626498 2.215144 1.248828 15 8 0 2.347819 1.009445 -0.493201 16 16 0 2.264033 -0.395643 -0.434141 17 8 0 1.872291 -1.456811 -1.271376 18 1 0 -0.579923 3.204052 0.349139 19 1 0 0.963732 0.379306 2.230010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524511 1.487152 0.000000 5 C 2.437104 2.833142 2.525590 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.043152 2.703517 2.137112 3.486225 4.659766 8 H 1.089375 2.133631 3.469162 3.958541 3.392979 9 H 2.130094 1.090146 2.188436 3.496700 3.923126 10 C 3.674987 2.444027 1.345287 2.487072 3.778247 11 C 4.210531 3.774216 2.484874 1.343599 2.441984 12 H 3.441631 3.923315 3.496944 2.187213 1.090328 13 H 2.184298 3.394412 3.961079 3.469431 2.134233 14 H 4.910853 4.212952 2.772325 2.144025 3.454459 15 O 5.372496 4.587543 3.561825 3.531484 4.637581 16 S 4.875395 3.948400 3.243968 3.753406 4.823879 17 O 4.528292 3.759437 3.594664 4.267871 5.028943 18 H 4.871106 4.658635 3.486210 2.137866 2.703848 19 H 4.597671 3.453397 2.141841 2.770878 4.212937 6 7 8 9 10 6 C 0.000000 7 H 4.874743 0.000000 8 H 2.184291 4.765198 0.000000 9 H 3.442853 2.445224 2.492471 0.000000 10 C 4.217074 1.079640 4.574040 2.643641 0.000000 11 C 3.672134 4.023477 5.296028 4.650739 2.944504 12 H 2.130668 5.607304 4.306148 5.013263 4.653785 13 H 1.088634 5.931760 2.458725 4.306043 5.302453 14 H 4.598581 3.729959 5.992230 4.914606 2.708760 15 O 5.405895 3.979451 6.277287 4.995270 3.357443 16 S 5.276713 3.234725 5.645451 4.091134 2.937866 17 O 5.136966 3.667240 5.075340 3.736114 3.582541 18 H 4.042450 5.103468 5.928378 5.606759 4.024204 19 H 4.913270 1.801866 5.559012 3.724064 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.640718 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.082151 3.722850 5.559447 0.000000 15 O 3.158458 5.090390 6.338274 2.729711 0.000000 16 S 3.844150 5.520283 6.237252 3.511426 1.408822 17 O 4.712274 5.821141 5.989749 4.624574 2.629468 18 H 1.080638 2.443561 4.764719 1.800786 3.754665 19 H 2.707922 4.913371 5.994866 2.108731 3.119078 16 17 18 19 16 S 0.000000 17 O 1.407304 0.000000 18 H 4.653968 5.510270 0.000000 19 H 3.064152 4.056662 3.728235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077957 0.6711630 0.5806449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1279634675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -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) = -0.129361307373E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000029476 0.000020624 -0.000008177 2 6 0.000011325 0.000016311 -0.000097453 3 6 -0.000042412 0.000032683 -0.000039746 4 6 -0.000098954 0.000056428 -0.000023586 5 6 -0.000170232 0.000016191 0.000141056 6 6 -0.000149968 -0.000032542 0.000136414 7 1 -0.000002497 0.000008502 -0.000001859 8 1 0.000001812 0.000006603 -0.000003477 9 1 0.000001704 0.000024112 -0.000023257 10 6 -0.000065565 0.000071728 -0.000009222 11 6 -0.000064813 0.000005895 -0.000130814 12 1 -0.000011512 -0.000020668 0.000029292 13 1 -0.000003020 -0.000009545 0.000030435 14 1 -0.000022928 -0.000000223 -0.000034809 15 8 0.000279272 -0.000115930 0.000135995 16 16 0.000294769 -0.000131789 -0.000010018 17 8 0.000091531 0.000049705 -0.000084620 18 1 -0.000006028 -0.000001791 -0.000006669 19 1 -0.000013009 0.000003706 0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294769 RMS 0.000082655 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051091134 at pt 101 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.03301 # 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 -2.543396 -1.209800 -0.287196 2 6 0 -1.447999 -1.369719 0.480155 3 6 0 -0.659562 -0.223583 0.964141 4 6 0 -1.053398 1.123544 0.472388 5 6 0 -2.295732 1.214593 -0.313385 6 6 0 -2.992807 0.121389 -0.677986 7 1 0 0.650405 -1.389729 2.185292 8 1 0 -3.127329 -2.058487 -0.641404 9 1 0 -1.100402 -2.359120 0.777891 10 6 0 0.366734 -0.417254 1.811944 11 6 0 -0.314151 2.222634 0.697412 12 1 0 -2.616073 2.217049 -0.598382 13 1 0 -3.903380 0.188094 -1.270886 14 1 0 0.628417 2.216981 1.229139 15 8 0 2.362582 1.005347 -0.485433 16 16 0 2.272056 -0.399526 -0.433925 17 8 0 1.877005 -1.455033 -1.276597 18 1 0 -0.586576 3.205619 0.340681 19 1 0 0.955722 0.385477 2.231700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524309 1.487171 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467586 1.346827 7 H 4.043010 2.703921 2.137082 3.486191 4.658927 8 H 1.089362 2.133646 3.469081 3.958162 3.392964 9 H 2.130160 1.090131 2.188504 3.496354 3.923153 10 C 3.674694 2.444199 1.345200 2.487015 3.777390 11 C 4.209583 3.773303 2.484840 1.343547 2.442236 12 H 3.441717 3.923333 3.496583 2.187293 1.090302 13 H 2.184333 3.394381 3.960704 3.469361 2.134254 14 H 4.909430 4.211520 2.772267 2.144010 3.454679 15 O 5.386538 4.592802 3.569998 3.549692 4.666184 16 S 4.885350 3.951661 3.252680 3.768261 4.846090 17 O 4.536408 3.761530 3.601604 4.277297 5.046426 18 H 4.870247 4.657814 3.486181 2.137828 2.704293 19 H 4.597127 3.453477 2.141682 2.770647 4.211513 6 7 8 9 10 6 C 0.000000 7 H 4.873892 0.000000 8 H 2.184329 4.765366 0.000000 9 H 3.442920 2.446593 2.492632 0.000000 10 C 4.216207 1.079613 4.573952 2.644352 0.000000 11 C 3.671804 4.024092 5.294752 4.649424 2.945301 12 H 2.130741 5.606029 4.306210 5.013254 4.652565 13 H 1.088634 5.930568 2.458786 4.306097 5.301336 14 H 4.598032 3.731363 5.990341 4.912550 2.710597 15 O 5.431266 3.975011 6.288921 4.990780 3.359337 16 S 5.296196 3.235823 5.652305 4.084358 2.945249 17 O 5.153495 3.673348 5.080452 3.728706 3.591238 18 H 4.042290 5.103914 5.927119 5.605488 4.024752 19 H 4.911914 1.801868 5.558686 3.724785 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.641582 0.000000 13 H 4.571227 2.495212 0.000000 14 H 1.082220 3.723781 5.559109 0.000000 15 O 3.169513 5.125230 6.367662 2.723075 0.000000 16 S 3.852806 5.546829 6.259537 3.509050 1.408729 17 O 4.714140 5.842252 6.009389 4.617507 2.629676 18 H 1.080617 2.444988 4.764850 1.800825 3.771100 19 H 2.709569 4.911388 5.993158 2.113448 3.121907 16 17 18 19 16 S 0.000000 17 O 1.407216 0.000000 18 H 4.665711 5.514209 0.000000 19 H 3.074820 4.067479 3.729322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115266 0.6676247 0.5774084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9374969785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -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) = -0.129783129374E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032127 0.000023035 -0.000002744 2 6 0.000004451 0.000014022 -0.000098040 3 6 -0.000038149 0.000027717 -0.000042677 4 6 -0.000086004 0.000059257 -0.000030305 5 6 -0.000155205 0.000017126 0.000140839 6 6 -0.000146775 -0.000031709 0.000138260 7 1 -0.000002473 0.000007364 -0.000002055 8 1 0.000000654 0.000006463 -0.000002920 9 1 0.000000163 0.000024383 -0.000023321 10 6 -0.000060980 0.000062336 -0.000013731 11 6 -0.000050488 -0.000010424 -0.000144627 12 1 -0.000008967 -0.000020994 0.000029395 13 1 -0.000000569 -0.000009540 0.000032073 14 1 -0.000025525 -0.000002407 -0.000038148 15 8 0.000248343 -0.000104982 0.000142941 16 16 0.000278169 -0.000117798 0.000000949 17 8 0.000091795 0.000055682 -0.000077651 18 1 -0.000004184 -0.000002442 -0.000008134 19 1 -0.000012131 0.000002911 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278169 RMS 0.000078648 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058114003 at pt 101 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.29859 # 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 -2.546535 -1.210028 -0.287487 2 6 0 -1.446576 -1.368927 0.473515 3 6 0 -0.662176 -0.221397 0.960837 4 6 0 -1.059409 1.125269 0.470506 5 6 0 -2.309087 1.215523 -0.303717 6 6 0 -3.004689 0.121250 -0.667927 7 1 0 0.648259 -1.385065 2.183788 8 1 0 -3.127935 -2.059506 -0.643917 9 1 0 -1.092439 -2.358200 0.763806 10 6 0 0.362442 -0.413037 1.810992 11 6 0 -0.316666 2.223860 0.685928 12 1 0 -2.635692 2.218084 -0.581019 13 1 0 -3.920435 0.187055 -1.252903 14 1 0 0.631721 2.217911 1.207370 15 8 0 2.376250 1.001568 -0.476952 16 16 0 2.279963 -0.403114 -0.433395 17 8 0 1.881920 -1.452873 -1.281682 18 1 0 -0.591814 3.206599 0.330673 19 1 0 0.948007 0.391020 2.232993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487187 0.000000 5 C 2.437200 2.833267 2.525105 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 4.042839 2.704372 2.137048 3.486150 4.657965 8 H 1.089349 2.133664 3.468984 3.957718 3.392944 9 H 2.130237 1.090111 2.188578 3.495950 3.923179 10 C 3.674364 2.444405 1.345114 2.486955 3.776410 11 C 4.208495 3.772258 2.484800 1.343494 2.442515 12 H 3.441810 3.923351 3.496162 2.187377 1.090273 13 H 2.184369 3.394345 3.960269 3.469273 2.134279 14 H 4.907817 4.209901 2.772214 2.144004 3.454926 15 O 5.400080 4.597459 3.576998 3.566053 4.693418 16 S 4.895660 3.955044 3.260842 3.782115 4.867873 17 O 4.545174 3.763860 3.608026 4.285836 5.063723 18 H 4.869255 4.656872 3.486146 2.137787 2.704785 19 H 4.596520 3.453578 2.141524 2.770415 4.209913 6 7 8 9 10 6 C 0.000000 7 H 4.872914 0.000000 8 H 2.184368 4.765545 0.000000 9 H 3.442997 2.448136 2.492818 0.000000 10 C 4.215219 1.079587 4.573857 2.645172 0.000000 11 C 3.671425 4.024799 5.293292 4.647920 2.946215 12 H 2.130827 5.604567 4.306279 5.013238 4.651163 13 H 1.088632 5.929197 2.458853 4.306158 5.300057 14 H 4.597413 3.732975 5.988202 4.910220 2.712703 15 O 5.455817 3.970077 6.300325 4.985912 3.360241 16 S 5.315780 3.236717 5.659798 4.077836 2.951993 17 O 5.170445 3.679130 5.086589 3.721618 3.599264 18 H 4.042097 5.104429 5.925673 5.604036 4.025384 19 H 4.910389 1.801873 5.558326 3.725606 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.642550 0.000000 13 H 4.571082 2.495410 0.000000 14 H 1.082301 3.724825 5.558727 0.000000 15 O 3.177749 5.158518 6.396388 2.712898 0.000000 16 S 3.859580 5.572804 6.282104 3.504081 1.408651 17 O 4.714195 5.863077 6.029719 4.607932 2.629873 18 H 1.080596 2.446586 4.764985 1.800872 3.784683 19 H 2.711477 4.909147 5.991227 2.118837 3.123531 16 17 18 19 16 S 0.000000 17 O 1.407133 0.000000 18 H 4.675568 5.516315 0.000000 19 H 3.084539 4.077385 3.730597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158316 0.6642211 0.5743027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7655935743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188715703E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034649 0.000024849 0.000002679 2 6 -0.000002484 0.000011895 -0.000098568 3 6 -0.000034482 0.000023426 -0.000045494 4 6 -0.000073811 0.000062822 -0.000036453 5 6 -0.000141214 0.000018033 0.000140735 6 6 -0.000143962 -0.000030346 0.000140085 7 1 -0.000002452 0.000006288 -0.000002246 8 1 -0.000000419 0.000006200 -0.000002349 9 1 -0.000001242 0.000024299 -0.000023265 10 6 -0.000056688 0.000053729 -0.000018074 11 6 -0.000038647 -0.000026399 -0.000157388 12 1 -0.000006694 -0.000020973 0.000029373 13 1 0.000001781 -0.000009415 0.000033590 14 1 -0.000028263 -0.000004536 -0.000041149 15 8 0.000220622 -0.000095079 0.000149545 16 16 0.000264007 -0.000105132 0.000010812 17 8 0.000092435 0.000061130 -0.000071661 18 1 -0.000002617 -0.000003103 -0.000009504 19 1 -0.000011222 0.000002311 -0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264007 RMS 0.000075610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064824852 at pt 101 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 = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.56419 # 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 -2.550115 -1.210113 -0.287478 2 6 0 -1.445419 -1.368238 0.466788 3 6 0 -0.664612 -0.219543 0.957213 4 6 0 -1.064872 1.126697 0.468133 5 6 0 -2.322102 1.216438 -0.293917 6 6 0 -3.016703 0.121279 -0.657383 7 1 0 0.646059 -1.380965 2.181977 8 1 0 -3.129357 -2.060192 -0.645940 9 1 0 -1.084948 -2.357391 0.749504 10 6 0 0.358340 -0.409347 1.809646 11 6 0 -0.318121 2.224487 0.673174 12 1 0 -2.654701 2.219127 -0.563390 13 1 0 -3.937781 0.186350 -1.234003 14 1 0 0.636269 2.217932 1.183734 15 8 0 2.388780 0.998122 -0.467820 16 16 0 2.287731 -0.406397 -0.432567 17 8 0 1.887021 -1.450351 -1.286615 18 1 0 -0.595690 3.206996 0.319232 19 1 0 0.940665 0.395917 2.233825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.042639 2.704869 2.137010 3.486103 4.656881 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673999 2.444644 1.345028 2.486890 3.775305 11 C 4.207270 3.771083 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495683 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.906016 4.208094 2.772163 2.144006 3.455199 15 O 5.413087 4.601547 3.582825 3.580539 4.719143 16 S 4.906298 3.958584 3.268445 3.794942 4.889108 17 O 4.554576 3.766473 3.613929 4.293482 5.080741 18 H 4.868134 4.655812 3.486107 2.137744 2.705323 19 H 4.595850 3.453701 2.141365 2.770178 4.208133 6 7 8 9 10 6 C 0.000000 7 H 4.871810 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443083 2.449852 2.493031 0.000000 10 C 4.214109 1.079561 4.573754 2.646102 0.000000 11 C 3.670996 4.025594 5.291652 4.646230 2.947244 12 H 2.130926 5.602921 4.306354 5.013216 4.649581 13 H 1.088627 5.927646 2.458927 4.306226 5.298614 14 H 4.596724 3.734788 5.985816 4.907619 2.715070 15 O 5.479420 3.964664 6.311485 4.980776 3.360135 16 S 5.335354 3.237393 5.667928 4.071687 2.958053 17 O 5.187723 3.684553 5.093762 3.714983 3.606575 18 H 4.041872 5.105012 5.924044 5.602402 4.026096 19 H 4.908693 1.801884 5.557930 3.726528 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643620 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.082393 3.725980 5.558301 0.000000 15 O 3.183261 5.190057 6.424281 2.699419 0.000000 16 S 3.864540 5.598047 6.304811 3.496693 1.408590 17 O 4.712521 5.883482 6.050609 4.596010 2.630058 18 H 1.080576 2.448353 4.765125 1.800926 3.795476 19 H 2.713640 4.906645 5.989072 2.124873 3.123872 16 17 18 19 16 S 0.000000 17 O 1.407056 0.000000 18 H 4.683580 5.516655 0.000000 19 H 3.093208 4.086293 3.732053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206748 0.6609598 0.5713374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6122444342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ia2514\Desktop\labs\year_3\Comp_TS\exercise\exercise 3\endo_irc.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -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) = -0.130582279492E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037114 0.000026075 0.000008111 2 6 -0.000009391 0.000009969 -0.000098858 3 6 -0.000031382 0.000019733 -0.000048263 4 6 -0.000062504 0.000066522 -0.000042067 5 6 -0.000128353 0.000018773 0.000140434 6 6 -0.000141429 -0.000028372 0.000141819 7 1 -0.000002424 0.000005297 -0.000002451 8 1 -0.000001400 0.000005844 -0.000001750 9 1 -0.000002487 0.000023847 -0.000023066 10 6 -0.000052482 0.000045819 -0.000022428 11 6 -0.000029077 -0.000041495 -0.000168861 12 1 -0.000004720 -0.000020601 0.000029165 13 1 0.000003945 -0.000009149 0.000034898 14 1 -0.000030875 -0.000006527 -0.000043634 15 8 0.000195861 -0.000086354 0.000155725 16 16 0.000252030 -0.000093548 0.000019726 17 8 0.000093388 0.000066052 -0.000066544 18 1 -0.000001321 -0.000003757 -0.000010758 19 1 -0.000010266 0.000001876 -0.000001201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252030 RMS 0.000073386 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070746149 at pt 101 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 9.82979 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.82979 2 -0.00761 -9.56419 3 -0.00757 -9.29859 4 -0.00753 -9.03301 5 -0.00748 -8.76742 6 -0.00744 -8.50182 7 -0.00739 -8.23621 8 -0.00733 -7.97058 9 -0.00727 -7.70494 10 -0.00721 -7.43928 11 -0.00714 -7.17361 12 -0.00706 -6.90793 13 -0.00698 -6.64225 14 -0.00689 -6.37656 15 -0.00679 -6.11087 16 -0.00667 -5.84517 17 -0.00655 -5.57948 18 -0.00642 -5.31378 19 -0.00627 -5.04809 20 -0.00611 -4.78239 21 -0.00594 -4.51670 22 -0.00574 -4.25100 23 -0.00553 -3.98531 24 -0.00529 -3.71961 25 -0.00503 -3.45391 26 -0.00474 -3.18822 27 -0.00442 -2.92252 28 -0.00407 -2.65683 29 -0.00369 -2.39113 30 -0.00327 -2.12544 31 -0.00282 -1.85974 32 -0.00235 -1.59405 33 -0.00185 -1.32836 34 -0.00135 -1.06267 35 -0.00087 -0.79698 36 -0.00045 -0.53131 37 -0.00013 -0.26567 38 0.00000 0.00000 39 -0.00017 0.26567 40 -0.00079 0.53127 41 -0.00205 0.79691 42 -0.00413 1.06259 43 -0.00718 1.32827 44 -0.01122 1.59397 45 -0.01616 1.85967 46 -0.02180 2.12538 47 -0.02787 2.39109 48 -0.03407 2.65679 49 -0.04010 2.92248 50 -0.04566 3.18812 51 -0.05049 3.45363 52 -0.05441 3.71878 53 -0.05738 3.98329 54 -0.05961 4.24759 55 -0.06129 4.51206 56 -0.06261 4.77657 57 -0.06369 5.04146 58 -0.06461 5.30673 59 -0.06541 5.57217 60 -0.06612 5.83767 61 -0.06676 6.10319 62 -0.06732 6.36874 63 -0.06782 6.63429 64 -0.06828 6.89987 65 -0.06869 7.16548 66 -0.06906 7.43110 67 -0.06940 7.69675 68 -0.06971 7.96242 69 -0.06999 8.22811 70 -0.07024 8.49380 71 -0.07046 8.75950 72 -0.07067 9.02521 73 -0.07085 9.29093 74 -0.07101 9.55665 75 -0.07115 9.82237 76 -0.07127 10.08809 77 -0.07138 10.35381 78 -0.07147 10.61952 79 -0.07155 10.88523 80 -0.07161 11.15093 81 -0.07167 11.41663 82 -0.07172 11.68233 83 -0.07176 11.94803 84 -0.07180 12.21374 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550115 -1.210113 -0.287478 2 6 0 -1.445419 -1.368238 0.466788 3 6 0 -0.664612 -0.219543 0.957213 4 6 0 -1.064872 1.126697 0.468133 5 6 0 -2.322102 1.216438 -0.293917 6 6 0 -3.016703 0.121279 -0.657383 7 1 0 0.646059 -1.380965 2.181977 8 1 0 -3.129357 -2.060192 -0.645940 9 1 0 -1.084948 -2.357391 0.749504 10 6 0 0.358340 -0.409347 1.809646 11 6 0 -0.318121 2.224487 0.673174 12 1 0 -2.654701 2.219127 -0.563390 13 1 0 -3.937781 0.186350 -1.234003 14 1 0 0.636269 2.217932 1.183734 15 8 0 2.388780 0.998122 -0.467820 16 16 0 2.287731 -0.406397 -0.432567 17 8 0 1.887021 -1.450351 -1.286615 18 1 0 -0.595690 3.206996 0.319232 19 1 0 0.940665 0.395917 2.233825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870117 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.042639 2.704869 2.137010 3.486103 4.656881 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130327 1.090087 2.188657 3.495488 3.923205 10 C 3.673999 2.444644 1.345028 2.486890 3.775305 11 C 4.207270 3.771083 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495683 2.187465 1.090240 13 H 2.184408 3.394305 3.959774 3.469168 2.134306 14 H 4.906016 4.208094 2.772163 2.144006 3.455199 15 O 5.413087 4.601547 3.582825 3.580539 4.719143 16 S 4.906298 3.958584 3.268445 3.794942 4.889108 17 O 4.554576 3.766473 3.613929 4.293482 5.080741 18 H 4.868134 4.655812 3.486107 2.137744 2.705323 19 H 4.595850 3.453701 2.141365 2.770178 4.208133 6 7 8 9 10 6 C 0.000000 7 H 4.871810 0.000000 8 H 2.184408 4.765736 0.000000 9 H 3.443083 2.449852 2.493031 0.000000 10 C 4.214109 1.079561 4.573754 2.646102 0.000000 11 C 3.670996 4.025594 5.291652 4.646230 2.947244 12 H 2.130926 5.602921 4.306354 5.013216 4.649581 13 H 1.088627 5.927646 2.458927 4.306226 5.298614 14 H 4.596724 3.734788 5.985816 4.907619 2.715070 15 O 5.479420 3.964664 6.311485 4.980776 3.360135 16 S 5.335354 3.237393 5.667928 4.071687 2.958053 17 O 5.187723 3.684553 5.093762 3.714983 3.606575 18 H 4.041872 5.105012 5.924044 5.602402 4.026096 19 H 4.908693 1.801884 5.557930 3.726528 1.080499 11 12 13 14 15 11 C 0.000000 12 H 2.643620 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.082393 3.725980 5.558301 0.000000 15 O 3.183261 5.190057 6.424281 2.699419 0.000000 16 S 3.864540 5.598047 6.304811 3.496693 1.408590 17 O 4.712521 5.883482 6.050609 4.596010 2.630058 18 H 1.080576 2.448353 4.765125 1.800926 3.795476 19 H 2.713640 4.906645 5.989072 2.124873 3.123872 16 17 18 19 16 S 0.000000 17 O 1.407056 0.000000 18 H 4.683580 5.516655 0.000000 19 H 3.093208 4.086293 3.732053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206748 0.6609598 0.5713374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03972 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194932 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901485 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984097 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155991 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.839113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843952 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317295 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834799 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582264 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.855093 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571774 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.160887 8 H 0.146371 9 H 0.156048 10 C -0.428339 11 C -0.317295 12 H 0.150431 13 H 0.149115 14 H 0.165201 15 O -0.582264 16 S 1.144907 17 O -0.571774 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 10 C -0.101930 11 C 0.003982 15 O -0.582264 16 S 1.144907 17 O -0.571774 APT charges: 1 1 C -0.110234 2 C -0.194932 3 C 0.098515 4 C 0.015903 5 C -0.148146 6 C -0.155991 7 H 0.160887 8 H 0.146371 9 H 0.156048 10 C -0.428339 11 C -0.317295 12 H 0.150431 13 H 0.149115 14 H 0.165201 15 O -0.582264 16 S 1.144907 17 O -0.571774 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036136 2 C -0.038884 3 C 0.098515 4 C 0.015903 5 C 0.002285 6 C -0.006876 10 C -0.101930 11 C 0.003982 15 O -0.582264 16 S 1.144907 17 O -0.571774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.2629 Z= 1.4870 Tot= 1.5154 N-N= 3.286122444342D+02 E-N=-5.858647785677D+02 KE=-3.419244131889D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.861 120.048 34.990 10.024 44.920 This type of calculation cannot be archived. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 4 minutes 39.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 23 14:57:20 2017.