Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11568. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\che IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98784 0.52355 0. C -0.98777 1.9834 0.00001 C 0.15782 2.66699 0.58658 C 1.20909 1.97735 1.09158 C 1.20909 0.52938 1.09143 C 0.15781 -0.16016 0.58632 H 0.14 3.75674 0.58668 H 2.0759 2.48515 1.51334 H 2.07592 0.0215 1.51305 H 0.14006 -1.24991 0.58612 S -3.45468 1.25334 1.01561 O -3.06638 1.25332 2.38558 O -4.76943 1.25348 0.46411 C -2.12909 -0.15977 -0.34544 H -2.8216 0.16107 -1.11786 H -2.24527 -1.21218 -0.11299 C -2.12898 2.66683 -0.34551 H -2.2454 3.71911 -0.11269 H -2.82135 2.34594 -1.11803 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987841 0.523546 0.000000 2 6 0 -0.987774 1.983404 0.000013 3 6 0 0.157817 2.666993 0.586576 4 6 0 1.209091 1.977355 1.091575 5 6 0 1.209090 0.529378 1.091433 6 6 0 0.157812 -0.160161 0.586321 7 1 0 0.140003 3.756739 0.586676 8 1 0 2.075895 2.485148 1.513335 9 1 0 2.075919 0.021502 1.513045 10 1 0 0.140056 -1.249907 0.586115 11 16 0 -3.454684 1.253339 1.015609 12 8 0 -3.066384 1.253318 2.385575 13 8 0 -4.769429 1.253479 0.464112 14 6 0 -2.129087 -0.159767 -0.345436 15 1 0 -2.821596 0.161066 -1.117860 16 1 0 -2.245275 -1.212178 -0.112990 17 6 0 -2.128977 2.666831 -0.345508 18 1 0 -2.245399 3.719108 -0.112686 19 1 0 -2.821348 2.345943 -1.118025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459858 0.000000 3 C 2.500194 1.457302 0.000000 4 C 2.851597 2.453112 1.354918 0.000000 5 C 2.453113 2.851596 2.435047 1.447977 0.000000 6 C 1.457309 2.500199 2.827154 2.435045 1.354912 7 H 3.474156 2.181919 1.089892 2.136371 3.437090 8 H 3.940120 3.453688 2.137983 1.089534 2.180456 9 H 3.453691 3.940119 3.396481 2.180456 1.089535 10 H 2.181930 3.474164 3.916940 3.437084 2.136360 11 S 2.765750 2.765877 3.902903 4.720251 4.720239 12 O 3.247134 3.247237 3.953523 4.525301 4.525325 13 O 3.879254 3.879316 5.127453 6.054784 6.054795 14 C 1.374294 2.452573 3.753551 4.216127 3.699046 15 H 2.177995 2.816640 4.249903 4.942362 4.611188 16 H 2.146310 3.435960 4.616515 4.853529 4.051702 17 C 2.452598 1.374337 2.469455 3.699092 4.216183 18 H 3.435952 2.146390 2.715025 4.051845 4.853635 19 H 2.816533 2.177943 3.447341 4.611142 4.942271 6 7 8 9 10 6 C 0.000000 7 H 3.916941 0.000000 8 H 3.396477 2.494658 0.000000 9 H 2.137979 4.307891 2.463646 0.000000 10 H 1.089891 5.006646 4.307882 2.494643 0.000000 11 S 3.902870 4.401451 5.687916 5.687920 4.401461 12 O 3.953565 4.447929 5.359220 5.359287 4.448084 13 O 5.127477 5.512155 7.033942 7.033976 5.512247 14 C 2.469429 4.621322 5.304006 4.600966 2.684251 15 H 3.447360 4.960381 6.025775 5.561186 3.696723 16 H 2.714885 5.556008 5.915037 4.778983 2.485956 17 C 3.753611 2.684239 4.601006 5.304068 4.621393 18 H 4.616575 2.486095 4.779140 5.915157 5.556062 19 H 4.249794 3.696749 5.561153 6.025677 4.960256 11 12 13 14 15 11 S 0.000000 12 O 1.423932 0.000000 13 O 1.425729 2.567564 0.000000 14 C 2.367809 3.214616 3.102263 0.000000 15 H 2.479022 3.677906 2.736796 1.085883 0.000000 16 H 2.969037 3.604957 3.575453 1.084020 1.796583 17 C 2.368142 3.214897 3.102424 2.826598 2.712030 18 H 2.969080 3.604920 3.575297 3.887592 3.741930 19 H 2.479373 3.678190 2.737089 2.711955 2.184877 16 17 18 19 16 H 0.000000 17 C 3.887711 0.000000 18 H 4.931286 1.083996 0.000000 19 H 3.741949 1.085877 1.796665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052752 0.7010885 0.6545968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7089025860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400176310632E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.75D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10951 -1.09179 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52194 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05485 -0.01559 0.01624 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16993 0.17579 0.18356 0.19662 Alpha virt. eigenvalues -- 0.19751 0.20191 0.20424 0.20817 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22059 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948813 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948819 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125519 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844512 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849772 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844515 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.659571 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.643910 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.672912 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824279 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834111 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824293 Mulliken charges: 1 1 C 0.051187 2 C 0.051181 3 C -0.172171 4 C -0.125519 5 C -0.125519 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051181 3 C -0.016683 4 C 0.024710 5 C 0.024709 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071026 17 C -0.070997 APT charges: 1 1 C 0.051187 2 C 0.051181 3 C -0.172171 4 C -0.125519 5 C -0.125519 6 C -0.172172 7 H 0.155488 8 H 0.150228 9 H 0.150228 10 H 0.155485 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.412635 15 H 0.175721 16 H 0.165889 17 C -0.412588 18 H 0.165884 19 H 0.175707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051187 2 C 0.051181 3 C -0.016683 4 C 0.024710 5 C 0.024709 6 C -0.016687 11 S 1.340429 12 O -0.643910 13 O -0.672912 14 C -0.071026 17 C -0.070997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2238 Y= -0.0005 Z= -1.9519 Tot= 3.7686 N-N= 3.377089025860D+02 E-N=-6.035167009568D+02 KE=-3.434113632535D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.066 -0.004 83.344 27.271 -0.002 56.613 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003994 0.000017487 -0.000007921 2 6 -0.000049070 0.000012783 0.000002182 3 6 0.000005962 -0.000003355 -0.000000456 4 6 -0.000005094 0.000005314 0.000000183 5 6 0.000002556 -0.000002064 -0.000002857 6 6 0.000000486 0.000003332 -0.000002388 7 1 0.000002688 0.000000330 -0.000003520 8 1 -0.000001223 0.000000652 0.000001514 9 1 -0.000001375 -0.000000302 0.000001585 10 1 -0.000000249 -0.000000544 -0.000000328 11 16 -0.000014810 0.000013790 0.000001191 12 8 0.000006658 -0.000001664 -0.000004431 13 8 0.000001767 -0.000002931 0.000005182 14 6 0.000011870 0.000000075 -0.000000941 15 1 0.000003570 0.000000310 -0.000010143 16 1 -0.000008539 0.000005305 0.000003101 17 6 0.000041722 -0.000055989 0.000032739 18 1 0.000002059 0.000001485 -0.000010990 19 1 -0.000002973 0.000005988 -0.000003704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055989 RMS 0.000013340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701739 -0.727071 -0.663382 2 6 0 0.701806 0.727187 -0.663369 3 6 0 1.844045 1.412898 -0.080066 4 6 0 2.896927 0.722752 0.426000 5 6 0 2.896926 -0.722852 0.425858 6 6 0 1.844039 -1.412899 -0.080319 7 1 0 1.826509 2.502511 -0.079817 8 1 0 3.762884 1.232138 0.847504 9 1 0 3.762908 -1.232322 0.847213 10 1 0 1.826560 -2.502512 -0.080375 11 16 0 -1.759000 -0.000077 0.341430 12 8 0 -1.379994 -0.000099 1.716224 13 8 0 -3.079991 0.000061 -0.199465 14 6 0 -0.453965 -1.404491 -0.998090 15 1 0 -1.125903 -1.095317 -1.794132 16 1 0 -0.572046 -2.455259 -0.758357 17 6 0 -0.453853 1.404724 -0.998166 18 1 0 -0.572166 2.455356 -0.758061 19 1 0 -1.125661 1.095496 -1.794287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454259 0.000000 3 C 2.494913 1.454356 0.000000 4 C 2.847383 2.450571 1.356821 0.000000 5 C 2.450572 2.847381 2.434326 1.445604 0.000000 6 C 1.454362 2.494917 2.825796 2.434325 1.356816 7 H 3.469274 2.181115 1.089755 2.137566 3.435763 8 H 3.935973 3.450784 2.138926 1.089505 2.179371 9 H 3.450787 3.935972 3.396920 2.179371 1.089506 10 H 2.181126 3.469281 3.915449 3.435758 2.137556 11 S 2.755614 2.755740 3.893082 4.712461 4.712449 12 O 3.244168 3.244272 3.951916 4.525400 4.525423 13 O 3.878843 3.878906 5.124109 6.052854 6.052864 14 C 1.380789 2.447835 3.749840 4.216832 3.704150 15 H 2.180476 2.817919 4.248501 4.941409 4.609798 16 H 2.148996 3.429240 4.610880 4.851415 4.054302 17 C 2.447862 1.380831 2.474532 3.704195 4.216888 18 H 3.429233 2.149078 2.717438 4.054444 4.851522 19 H 2.817816 2.180427 3.443611 4.609753 4.941319 6 7 8 9 10 6 C 0.000000 7 H 3.915449 0.000000 8 H 3.396917 2.494659 0.000000 9 H 2.138921 4.307900 2.464460 0.000000 10 H 1.089754 5.005024 4.307891 2.494644 0.000000 11 S 3.893048 4.392752 5.680288 5.680291 4.392760 12 O 3.951955 4.446401 5.359317 5.359383 4.446552 13 O 5.124131 5.509112 7.031294 7.031327 5.509201 14 C 2.474509 4.616108 5.304701 4.606170 2.692331 15 H 3.443627 4.959837 6.024577 5.558413 3.692452 16 H 2.717299 5.549141 5.913316 4.781763 2.493031 17 C 3.749900 2.692313 4.606208 5.304763 4.616180 18 H 4.610940 2.493166 4.781920 5.913436 5.549198 19 H 4.248393 3.692480 5.558382 6.024480 4.959714 11 12 13 14 15 11 S 0.000000 12 O 1.426079 0.000000 13 O 1.427440 2.561221 0.000000 14 C 2.338762 3.193328 3.083274 0.000000 15 H 2.482134 3.686009 2.749777 1.086634 0.000000 16 H 2.940461 3.578287 3.553976 1.084218 1.796951 17 C 2.339101 3.193615 3.083441 2.809215 2.708398 18 H 2.940511 3.578258 3.553828 3.869109 3.739966 19 H 2.482476 3.686285 2.750062 2.708328 2.190812 16 17 18 19 16 H 0.000000 17 C 3.869231 0.000000 18 H 4.910615 1.084193 0.000000 19 H 3.739987 1.086626 1.797037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207316 0.7029414 0.6560494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9997691479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 3.188649 -2.368613 -1.257030 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369871220249E-02 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.63D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052716 0.000990242 0.000630886 2 6 0.000999665 -0.000960281 0.000640979 3 6 -0.000517256 -0.000142893 -0.000494061 4 6 0.000226209 -0.000522334 -0.000002628 5 6 0.000233765 0.000525455 -0.000005559 6 6 -0.000523106 0.000142885 -0.000495638 7 1 -0.000015529 -0.000016330 -0.000019120 8 1 -0.000016186 0.000005285 -0.000002971 9 1 -0.000016357 -0.000004951 -0.000002901 10 1 -0.000018510 0.000016108 -0.000015850 11 16 0.005015829 0.000014285 -0.005395972 12 8 -0.000308262 -0.000001801 -0.001244588 13 8 0.000667638 -0.000003428 0.000513054 14 6 -0.003544878 0.002005883 0.002775184 15 1 0.000367373 -0.000211991 -0.000138297 16 1 -0.000230072 0.000208193 0.000297773 17 6 -0.003514243 -0.002061238 0.002807933 18 1 -0.000219385 -0.000201376 0.000283553 19 1 0.000360589 0.000218287 -0.000131779 ------------------------------------------------------------------- Cartesian Forces: Max 0.005395972 RMS 0.001406120 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 = 0.000004813 at pt 43 Maximum DWI gradient std dev = 0.054935323 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704724 -0.723746 -0.661139 2 6 0 0.704754 0.723859 -0.661083 3 6 0 1.842588 1.412141 -0.081788 4 6 0 2.897535 0.721139 0.425841 5 6 0 2.897544 -0.721234 0.425695 6 6 0 1.842578 -1.412138 -0.082031 7 1 0 1.825587 2.501590 -0.080878 8 1 0 3.762204 1.232597 0.847366 9 1 0 3.762233 -1.232770 0.847078 10 1 0 1.825584 -2.501587 -0.081341 11 16 0 -1.751079 -0.000056 0.332911 12 8 0 -1.380995 -0.000105 1.712457 13 8 0 -3.078009 0.000051 -0.197847 14 6 0 -0.467065 -1.395635 -0.985921 15 1 0 -1.114938 -1.100719 -1.807353 16 1 0 -0.584074 -2.445621 -0.741643 17 6 0 -0.466959 1.395820 -0.985935 18 1 0 -0.583981 2.445785 -0.741602 19 1 0 -1.114865 1.100913 -1.807326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447605 0.000000 3 C 2.488452 1.450511 0.000000 4 C 2.842119 2.447387 1.359443 0.000000 5 C 2.447380 2.842130 2.433466 1.442373 0.000000 6 C 1.450504 2.488459 2.824279 2.433462 1.359443 7 H 3.463499 2.180191 1.089582 2.139122 3.433992 8 H 3.930781 3.447061 2.140207 1.089460 2.177819 9 H 3.447055 3.930792 3.397556 2.177821 1.089459 10 H 2.180186 3.463505 3.913765 3.433989 2.139122 11 S 2.746421 2.746487 3.883390 4.705143 4.705146 12 O 3.241580 3.241630 3.950347 4.525637 4.525669 13 O 3.879123 3.879147 5.120522 6.051123 6.051139 14 C 1.389247 2.443549 3.746406 4.218334 3.710534 15 H 2.183366 2.820336 4.247234 4.940270 4.607659 16 H 2.152287 3.422451 4.605044 4.849020 4.056828 17 C 2.443541 1.389234 2.480273 3.710543 4.218352 18 H 3.422449 2.152290 2.718826 4.056881 4.849083 19 H 2.820289 2.183359 3.438150 4.607670 4.940245 6 7 8 9 10 6 C 0.000000 7 H 3.913765 0.000000 8 H 3.397552 2.494487 0.000000 9 H 2.140209 4.307801 2.465366 0.000000 10 H 1.089582 5.003178 4.307798 2.494489 0.000000 11 S 3.883365 4.384289 5.672775 5.672791 4.384265 12 O 3.950373 4.444851 5.359144 5.359211 4.444916 13 O 5.120534 5.506054 7.028524 7.028558 5.506087 14 C 2.480270 4.611260 5.306152 4.612307 2.701413 15 H 3.438113 4.960245 6.023156 5.554299 3.686220 16 H 2.718790 5.542380 5.911376 4.783872 2.499116 17 C 3.746416 2.701411 4.612315 5.306175 4.611272 18 H 4.605083 2.499138 4.783928 5.911451 5.542422 19 H 4.247180 3.686296 5.554325 6.023124 4.960169 11 12 13 14 15 11 S 0.000000 12 O 1.428324 0.000000 13 O 1.429143 2.555214 0.000000 14 C 2.309903 3.172384 3.063663 0.000000 15 H 2.489350 3.697459 2.766921 1.086952 0.000000 16 H 2.915022 3.555030 3.535073 1.084358 1.796194 17 C 2.310149 3.172599 3.063794 2.791455 2.706900 18 H 2.915276 3.555280 3.535174 3.850957 3.741046 19 H 2.489481 3.697559 2.766994 2.706862 2.201632 16 17 18 19 16 H 0.000000 17 C 3.850982 0.000000 18 H 4.891406 1.084352 0.000000 19 H 3.741032 1.086939 1.796186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360321 0.7046444 0.6574614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2746211271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000056 0.000001 0.000043 Rot= 1.000000 0.000001 0.000018 0.000000 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) = 0.263290117977E-02 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002113124 0.001977522 0.001450056 2 6 0.002110138 -0.001979269 0.001452384 3 6 -0.001056323 -0.000385955 -0.001123997 4 6 0.000484944 -0.001130473 -0.000034709 5 6 0.000485437 0.001131300 -0.000034166 6 6 -0.001056426 0.000385538 -0.001121314 7 1 -0.000045547 -0.000042746 -0.000040238 8 1 -0.000036113 0.000017673 -0.000003800 9 1 -0.000036094 -0.000017548 -0.000003703 10 1 -0.000045762 0.000042711 -0.000039396 11 16 0.011923033 0.000009024 -0.012781096 12 8 -0.000742984 -0.000001314 -0.002875404 13 8 0.001564137 -0.000002474 0.001183048 14 6 -0.008009041 0.004973627 0.006703814 15 1 0.000716806 -0.000393132 -0.000447483 16 1 -0.000538052 0.000454978 0.000726352 17 6 -0.008008359 -0.004977407 0.006712054 18 1 -0.000537427 -0.000454020 0.000726203 19 1 0.000714510 0.000391964 -0.000448605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012781096 RMS 0.003294861 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 = 0.000005565 at pt 69 Maximum DWI gradient std dev = 0.025402309 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48845 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708131 -0.720387 -0.658645 2 6 0 0.708158 0.720497 -0.658586 3 6 0 1.840945 1.411409 -0.083695 4 6 0 2.898295 0.719261 0.425738 5 6 0 2.898304 -0.719355 0.425592 6 6 0 1.840936 -1.411406 -0.083934 7 1 0 1.824648 2.500681 -0.081675 8 1 0 3.761447 1.233063 0.847376 9 1 0 3.761477 -1.233234 0.847091 10 1 0 1.824642 -2.500679 -0.082125 11 16 0 -1.743318 -0.000051 0.324589 12 8 0 -1.381945 -0.000106 1.708772 13 8 0 -3.075977 0.000048 -0.196333 14 6 0 -0.480605 -1.386867 -0.973964 15 1 0 -1.102840 -1.107494 -1.820632 16 1 0 -0.594975 -2.436583 -0.726562 17 6 0 -0.480502 1.387047 -0.973970 18 1 0 -0.594878 2.436746 -0.726523 19 1 0 -1.102780 1.107679 -1.820597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440884 0.000000 3 C 2.481610 1.446052 0.000000 4 C 2.836422 2.443862 1.362564 0.000000 5 C 2.443855 2.836433 2.432599 1.438616 0.000000 6 C 1.446045 2.481617 2.822816 2.432595 1.362564 7 H 3.457569 2.179089 1.089395 2.140944 3.432009 8 H 3.925150 3.442850 2.141735 1.089404 2.175971 9 H 3.442843 3.925160 3.398374 2.175973 1.089403 10 H 2.179084 3.457573 3.912122 3.432007 2.140944 11 S 2.737742 2.737802 3.873739 4.698107 4.698112 12 O 3.239118 3.239164 3.948713 4.525939 4.525970 13 O 3.879721 3.879743 5.116713 6.049477 6.049493 14 C 1.398826 2.440001 3.743330 4.220415 3.717708 15 H 2.186249 2.823405 4.245903 4.938856 4.604925 16 H 2.155928 3.416128 4.599351 4.846657 4.059475 17 C 2.439991 1.398810 2.486423 3.717713 4.220430 18 H 3.416128 2.155929 2.719885 4.059522 4.846717 19 H 2.823359 2.186247 3.431413 4.604942 4.938835 6 7 8 9 10 6 C 0.000000 7 H 3.912122 0.000000 8 H 3.398370 2.494230 0.000000 9 H 2.141736 4.307671 2.466297 0.000000 10 H 1.089395 5.001359 4.307669 2.494231 0.000000 11 S 3.873717 4.375967 5.665360 5.665378 4.375944 12 O 3.948737 4.443182 5.358842 5.358907 4.443239 13 O 5.116724 5.502947 7.025668 7.025702 5.502976 14 C 2.486424 4.606885 5.308136 4.618993 2.711109 15 H 3.431370 4.961157 6.021442 5.549247 3.678793 16 H 2.719856 5.535976 5.909484 4.785719 2.504786 17 C 3.743337 2.711104 4.618998 5.308156 4.606895 18 H 4.599390 2.504799 4.785768 5.909555 5.536017 19 H 4.245850 3.678877 5.549279 6.021414 4.961081 11 12 13 14 15 11 S 0.000000 12 O 1.430578 0.000000 13 O 1.430853 2.549347 0.000000 14 C 2.281214 3.151601 3.043715 0.000000 15 H 2.497722 3.709569 2.785367 1.087232 0.000000 16 H 2.891417 3.533637 3.517625 1.084524 1.794824 17 C 2.281447 3.151808 3.043842 2.773914 2.706820 18 H 2.891666 3.533891 3.517734 3.833315 3.743894 19 H 2.497834 3.709658 2.785424 2.706778 2.215172 16 17 18 19 16 H 0.000000 17 C 3.833335 0.000000 18 H 4.873329 1.084519 0.000000 19 H 3.743870 1.087223 1.794821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511570 0.7062765 0.6588256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5389670801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604653224855E-03 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003439223 0.003029678 0.002541339 2 6 0.003438298 -0.003032445 0.002543016 3 6 -0.001728212 -0.000671626 -0.001968568 4 6 0.000843832 -0.001956483 -0.000062046 5 6 0.000843873 0.001957094 -0.000061053 6 6 -0.001728444 0.000671309 -0.001965913 7 1 -0.000077411 -0.000073241 -0.000058342 8 1 -0.000066588 0.000036196 0.000007108 9 1 -0.000066596 -0.000036089 0.000007257 10 1 -0.000077529 0.000073196 -0.000057643 11 16 0.019862534 0.000009202 -0.021311462 12 8 -0.001172375 -0.000001204 -0.004813993 13 8 0.002712866 -0.000002623 0.001885203 14 6 -0.013405292 0.008538451 0.011349011 15 1 0.001155396 -0.000664602 -0.000859864 16 1 -0.000860644 0.000736506 0.001165805 17 6 -0.013407109 -0.008540879 0.011353589 18 1 -0.000860684 -0.000736674 0.001166035 19 1 0.001154862 0.000664232 -0.000859479 ------------------------------------------------------------------- Cartesian Forces: Max 0.021311462 RMS 0.005518997 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 = 0.000003316 at pt 70 Maximum DWI gradient std dev = 0.010976400 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73270 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711668 -0.717282 -0.655951 2 6 0 0.711694 0.717390 -0.655891 3 6 0 1.839201 1.410713 -0.085752 4 6 0 2.899163 0.717221 0.425659 5 6 0 2.899172 -0.717314 0.425515 6 6 0 1.839191 -1.410710 -0.085989 7 1 0 1.823748 2.499806 -0.082329 8 1 0 3.760609 1.233560 0.847532 9 1 0 3.760638 -1.233731 0.847248 10 1 0 1.823741 -2.499805 -0.082773 11 16 0 -1.735665 -0.000048 0.316369 12 8 0 -1.382811 -0.000107 1.705043 13 8 0 -3.073846 0.000047 -0.194919 14 6 0 -0.494363 -1.378061 -0.962107 15 1 0 -1.090024 -1.115214 -1.833359 16 1 0 -0.605310 -2.427835 -0.712462 17 6 0 -0.494261 1.378239 -0.962109 18 1 0 -0.605214 2.427996 -0.712420 19 1 0 -1.089968 1.115395 -1.833319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434672 0.000000 3 C 2.474837 1.441189 0.000000 4 C 2.830691 2.440239 1.366013 0.000000 5 C 2.440233 2.830701 2.431754 1.434535 0.000000 6 C 1.441182 2.474843 2.821423 2.431751 1.366014 7 H 3.451872 2.177761 1.089209 2.142937 3.429913 8 H 3.919475 3.438399 2.143411 1.089345 2.173955 9 H 3.438393 3.919484 3.399337 2.173957 1.089344 10 H 2.177757 3.451876 3.910549 3.429911 2.142938 11 S 2.729335 2.729391 3.864145 4.691273 4.691278 12 O 3.236584 3.236629 3.946989 4.526222 4.526252 13 O 3.880365 3.880386 5.112722 6.047834 6.047850 14 C 1.408854 2.437059 3.740425 4.222809 3.725340 15 H 2.188774 2.826845 4.244384 4.937063 4.601577 16 H 2.159540 3.410299 4.593783 4.844380 4.062298 17 C 2.437049 1.408837 2.492810 3.725342 4.222822 18 H 3.410299 2.159541 2.720798 4.062343 4.844438 19 H 2.826799 2.188774 3.423629 4.601596 4.937042 6 7 8 9 10 6 C 0.000000 7 H 3.910549 0.000000 8 H 3.399334 2.493883 0.000000 9 H 2.143412 4.307546 2.467291 0.000000 10 H 1.089209 4.999611 4.307544 2.493884 0.000000 11 S 3.864124 4.367797 5.657998 5.658017 4.367775 12 O 3.947011 4.441429 5.358361 5.358425 4.441480 13 O 5.112733 5.499809 7.022680 7.022713 5.499835 14 C 2.492814 4.602771 5.310380 4.625974 2.721238 15 H 3.423583 4.962312 6.019348 5.543341 3.670377 16 H 2.720771 5.529831 5.907676 4.787493 2.510373 17 C 3.740431 2.721230 4.625976 5.310398 4.602780 18 H 4.593821 2.510384 4.787539 5.907747 5.529872 19 H 4.244330 3.670463 5.543376 6.019320 4.962235 11 12 13 14 15 11 S 0.000000 12 O 1.432802 0.000000 13 O 1.432531 2.543513 0.000000 14 C 2.252609 3.130780 3.023490 0.000000 15 H 2.506346 3.721488 2.804254 1.087650 0.000000 16 H 2.868857 3.513218 3.500876 1.084738 1.792856 17 C 2.252834 3.130983 3.023616 2.756300 2.707640 18 H 2.869098 3.513469 3.500984 3.815849 3.747783 19 H 2.506451 3.721574 2.804305 2.707596 2.230608 16 17 18 19 16 H 0.000000 17 C 3.815869 0.000000 18 H 4.855830 1.084732 0.000000 19 H 3.747758 1.087640 1.792854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662798 0.7078802 0.6601606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8006947224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247195339739E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004659208 0.003723454 0.003775316 2 6 0.004658664 -0.003726263 0.003776653 3 6 -0.002408487 -0.000908543 -0.002890489 4 6 0.001251031 -0.002832764 -0.000103585 5 6 0.001250892 0.002833250 -0.000102347 6 6 -0.002408843 0.000908285 -0.002887878 7 1 -0.000104133 -0.000098930 -0.000069413 8 1 -0.000101054 0.000058394 0.000024878 9 1 -0.000101088 -0.000058311 0.000025073 10 1 -0.000104259 0.000098889 -0.000068724 11 16 0.027749550 0.000009926 -0.029897192 12 8 -0.001493637 -0.000001095 -0.006947731 13 8 0.004033660 -0.000002813 0.002490616 14 6 -0.018865658 0.012205034 0.016060497 15 1 0.001602628 -0.000976907 -0.001204376 16 1 -0.001176348 0.001012884 0.001579035 17 6 -0.018867811 -0.012207846 0.016064381 18 1 -0.001176643 -0.001013211 0.001579486 19 1 0.001602330 0.000976566 -0.001204199 ------------------------------------------------------------------- Cartesian Forces: Max 0.029897192 RMS 0.007758890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002988 at pt 13 Maximum DWI gradient std dev = 0.007485269 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97696 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715048 -0.714650 -0.653096 2 6 0 0.715075 0.714755 -0.653035 3 6 0 1.837445 1.410070 -0.087904 4 6 0 2.900092 0.715124 0.425568 5 6 0 2.900101 -0.715216 0.425424 6 6 0 1.837434 -1.410067 -0.088139 7 1 0 1.822908 2.498993 -0.082884 8 1 0 3.759709 1.234102 0.847793 9 1 0 3.759739 -1.234271 0.847511 10 1 0 1.822900 -2.498992 -0.083322 11 16 0 -1.728052 -0.000046 0.308146 12 8 0 -1.383583 -0.000108 1.701154 13 8 0 -3.071566 0.000045 -0.193598 14 6 0 -0.508156 -1.369117 -0.950212 15 1 0 -1.076982 -1.123522 -1.844903 16 1 0 -0.615499 -2.419153 -0.698790 17 6 0 -0.508056 1.369293 -0.950211 18 1 0 -0.615406 2.419311 -0.698743 19 1 0 -1.076928 1.123701 -1.844863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429405 0.000000 3 C 2.468531 1.436158 0.000000 4 C 2.825276 2.436737 1.369607 0.000000 5 C 2.436732 2.825285 2.430964 1.430340 0.000000 6 C 1.436152 2.468536 2.820137 2.430961 1.369608 7 H 3.446737 2.176206 1.089033 2.145004 3.427808 8 H 3.914110 3.433949 2.145133 1.089290 2.171903 9 H 3.433943 3.914118 3.400405 2.171904 1.089290 10 H 2.176202 3.446741 3.909091 3.427806 2.145004 11 S 2.720916 2.720970 3.854614 4.684547 4.684552 12 O 3.233778 3.233821 3.945168 4.526428 4.526458 13 O 3.880770 3.880791 5.108593 6.046107 6.046122 14 C 1.418744 2.434570 3.737552 4.225280 3.733119 15 H 2.190652 2.830420 4.242642 4.934854 4.597640 16 H 2.162817 3.404982 4.588361 4.842237 4.065305 17 C 2.434560 1.418726 2.499322 3.733120 4.225292 18 H 3.404982 2.162817 2.721795 4.065349 4.842294 19 H 2.830374 2.190653 3.415037 4.597660 4.934833 6 7 8 9 10 6 C 0.000000 7 H 3.909091 0.000000 8 H 3.400403 2.493453 0.000000 9 H 2.145134 4.307460 2.468373 0.000000 10 H 1.089033 4.997986 4.307458 2.493454 0.000000 11 S 3.854594 4.359750 5.650652 5.650670 4.359729 12 O 3.945188 4.439582 5.357701 5.357763 4.439630 13 O 5.108603 5.496624 7.019523 7.019556 5.496648 14 C 2.499328 4.598739 5.312650 4.633025 2.731655 15 H 3.414989 4.963536 6.016859 5.536716 3.661202 16 H 2.721770 5.523888 5.905983 4.789332 2.516141 17 C 3.737558 2.731643 4.633025 5.312667 4.598748 18 H 4.588398 2.516149 4.789377 5.906053 5.523928 19 H 4.242589 3.661290 5.536754 6.016831 4.963459 11 12 13 14 15 11 S 0.000000 12 O 1.434967 0.000000 13 O 1.434146 2.537591 0.000000 14 C 2.223953 3.109711 3.003022 0.000000 15 H 2.514301 3.732370 2.822690 1.088279 0.000000 16 H 2.846713 3.493060 3.484251 1.085039 1.790307 17 C 2.224172 3.109911 3.003146 2.738411 2.708926 18 H 2.846945 3.493307 3.484356 3.798280 3.752119 19 H 2.514401 3.732455 2.822740 2.708882 2.247223 16 17 18 19 16 H 0.000000 17 C 3.798300 0.000000 18 H 4.838464 1.085033 0.000000 19 H 3.752094 1.088270 1.790307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815583 0.7094978 0.6614827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0666323553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652296643608E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005341313 0.003808933 0.004956501 2 6 0.005341073 -0.003811742 0.004957670 3 6 -0.002923865 -0.001033969 -0.003707083 4 6 0.001614592 -0.003531247 -0.000189982 5 6 0.001614332 0.003531620 -0.000188576 6 6 -0.002924304 0.001033772 -0.003704490 7 1 -0.000118854 -0.000112770 -0.000075018 8 1 -0.000132632 0.000081200 0.000043346 9 1 -0.000132702 -0.000081133 0.000043568 10 1 -0.000118995 0.000112716 -0.000074321 11 16 0.034588608 0.000010863 -0.037539335 12 8 -0.001641272 -0.000000926 -0.009125250 13 8 0.005409108 -0.000002932 0.002914963 14 6 -0.023437383 0.015517003 0.020260038 15 1 0.001952399 -0.001255618 -0.001365518 16 1 -0.001471500 0.001260419 0.001947304 17 6 -0.023440226 -0.015520619 0.020263826 18 1 -0.001471984 -0.001260877 0.001947883 19 1 0.001952293 0.001255306 -0.001365527 ------------------------------------------------------------------- Cartesian Forces: Max 0.037539335 RMS 0.009708647 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 = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005916333 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22122 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718067 -0.712576 -0.650103 2 6 0 0.718093 0.712680 -0.650042 3 6 0 1.835749 1.409499 -0.090100 4 6 0 2.901048 0.713060 0.425432 5 6 0 2.901057 -0.713153 0.425288 6 6 0 1.835739 -1.409497 -0.090334 7 1 0 1.822152 2.498267 -0.083376 8 1 0 3.758772 1.234692 0.848119 9 1 0 3.758801 -1.234861 0.847838 10 1 0 1.822143 -2.498266 -0.083810 11 16 0 -1.720434 -0.000044 0.299846 12 8 0 -1.384251 -0.000108 1.697019 13 8 0 -3.069100 0.000044 -0.192360 14 6 0 -0.521845 -1.359985 -0.938187 15 1 0 -1.064166 -1.132115 -1.854801 16 1 0 -0.625842 -2.410390 -0.685137 17 6 0 -0.521747 1.360159 -0.938185 18 1 0 -0.625753 2.410544 -0.685086 19 1 0 -1.064111 1.132291 -1.854761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425255 0.000000 3 C 2.462929 1.431170 0.000000 4 C 2.820394 2.433503 1.373194 0.000000 5 C 2.433498 2.820402 2.430259 1.426213 0.000000 6 C 1.431164 2.462933 2.818997 2.430257 1.373195 7 H 3.442339 2.174484 1.088874 2.147060 3.425784 8 H 3.909272 3.429681 2.146819 1.089245 2.169921 9 H 3.429676 3.909280 3.401544 2.169923 1.089244 10 H 2.174480 3.442342 3.907795 3.425782 2.147060 11 S 2.712267 2.712319 3.845167 4.677862 4.677868 12 O 3.230532 3.230575 3.943246 4.526515 4.526544 13 O 3.880720 3.880741 5.104367 6.044231 6.044246 14 C 1.428115 2.432368 3.734641 4.227667 3.740818 15 H 2.191726 2.833930 4.240693 4.932246 4.593183 16 H 2.165616 3.400141 4.583127 4.840275 4.068498 17 C 2.432356 1.428096 2.505887 3.740817 4.227679 18 H 3.400140 2.165616 2.723067 4.068541 4.840331 19 H 2.833883 2.191729 3.405887 4.593204 4.932226 6 7 8 9 10 6 C 0.000000 7 H 3.907794 0.000000 8 H 3.401542 2.492951 0.000000 9 H 2.146820 4.307438 2.469552 0.000000 10 H 1.088874 4.996534 4.307436 2.492952 0.000000 11 S 3.845148 4.351820 5.643304 5.643323 4.351800 12 O 3.943266 4.437647 5.356870 5.356932 4.437692 13 O 5.104376 5.493391 7.016181 7.016213 5.493413 14 C 2.505894 4.594686 5.314783 4.639987 2.742248 15 H 3.405838 4.964721 6.014007 5.529541 3.651514 16 H 2.723042 5.518125 5.904434 4.791344 2.522290 17 C 3.734646 2.742235 4.639986 5.314800 4.594695 18 H 4.583163 2.522298 4.791389 5.904503 5.518165 19 H 4.240639 3.651604 5.529580 6.013979 4.964643 11 12 13 14 15 11 S 0.000000 12 O 1.437050 0.000000 13 O 1.435676 2.531495 0.000000 14 C 2.195173 3.088256 2.982356 0.000000 15 H 2.520869 3.741567 2.839939 1.089136 0.000000 16 H 2.824552 3.472652 3.467352 1.085449 1.787240 17 C 2.195387 3.088453 2.982478 2.720144 2.710319 18 H 2.824775 3.472893 3.467453 3.780443 3.756444 19 H 2.520967 3.741653 2.839990 2.710277 2.264407 16 17 18 19 16 H 0.000000 17 C 3.780464 0.000000 18 H 4.820934 1.085443 0.000000 19 H 3.756420 1.089126 1.787241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971118 0.7111598 0.6628036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3416894200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113623007988E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005339118 0.003362053 0.005969259 2 6 0.005339119 -0.003364854 0.005970345 3 6 -0.003192844 -0.001029766 -0.004309838 4 6 0.001876156 -0.003933253 -0.000335961 5 6 0.001875790 0.003933537 -0.000334456 6 6 -0.003193354 0.001029608 -0.004307257 7 1 -0.000119706 -0.000113041 -0.000078397 8 1 -0.000156583 0.000101758 0.000057337 9 1 -0.000156678 -0.000101707 0.000057579 10 1 -0.000119861 0.000112979 -0.000077695 11 16 0.039889769 0.000011871 -0.043722747 12 8 -0.001603041 -0.000000690 -0.011215153 13 8 0.006730129 -0.000002957 0.003134045 14 6 -0.026665750 0.018202971 0.023651099 15 1 0.002147881 -0.001456986 -0.001319715 16 1 -0.001733928 0.001466038 0.002262768 17 6 -0.026669601 -0.018207659 0.023655211 18 1 -0.001734566 -0.001466617 0.002263440 19 1 0.002147949 0.001456714 -0.001319862 ------------------------------------------------------------------- Cartesian Forces: Max 0.043722747 RMS 0.011220984 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004696944 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46549 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720608 -0.711044 -0.646982 2 6 0 0.720634 0.711147 -0.646920 3 6 0 1.834158 1.409020 -0.092302 4 6 0 2.902004 0.711093 0.425224 5 6 0 2.902012 -0.711185 0.425082 6 6 0 1.834148 -1.409018 -0.092535 7 1 0 1.821501 2.497648 -0.083839 8 1 0 3.757821 1.235325 0.848471 9 1 0 3.757849 -1.235494 0.848192 10 1 0 1.821490 -2.497647 -0.084268 11 16 0 -1.712795 -0.000041 0.291430 12 8 0 -1.384804 -0.000108 1.692582 13 8 0 -3.066430 0.000043 -0.191208 14 6 0 -0.535333 -1.350669 -0.925990 15 1 0 -1.051946 -1.140767 -1.862777 16 1 0 -0.636504 -2.401477 -0.671248 17 6 0 -0.535237 1.350840 -0.925985 18 1 0 -0.636419 2.401628 -0.671193 19 1 0 -1.051891 1.140942 -1.862739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422192 0.000000 3 C 2.458117 1.426381 0.000000 4 C 2.816130 2.430611 1.376673 0.000000 5 C 2.430606 2.816137 2.429664 1.422278 0.000000 6 C 1.426376 2.458120 2.818037 2.429662 1.376674 7 H 3.438721 2.172683 1.088735 2.149049 3.423904 8 H 3.905048 3.425706 2.148418 1.089211 2.168080 9 H 3.425701 3.905054 3.402730 2.168081 1.089210 10 H 2.172680 3.438724 3.906696 3.423902 2.149049 11 S 2.703256 2.703306 3.835829 4.671186 4.671192 12 O 3.226724 3.226767 3.941215 4.526448 4.526476 13 O 3.880081 3.880103 5.100075 6.042168 6.042182 14 C 1.436785 2.430313 3.731676 4.229885 3.748290 15 H 2.191978 2.837240 4.238584 4.929305 4.588314 16 H 2.167926 3.395710 4.578126 4.838531 4.071870 17 C 2.430300 1.436766 2.512458 3.748289 4.229895 18 H 3.395708 2.167927 2.724727 4.071913 4.838587 19 H 2.837194 2.191981 3.396409 4.588336 4.929285 6 7 8 9 10 6 C 0.000000 7 H 3.906696 0.000000 8 H 3.402728 2.492388 0.000000 9 H 2.148419 4.307491 2.470819 0.000000 10 H 1.088735 4.995295 4.307489 2.492388 0.000000 11 S 3.835811 4.344022 5.635962 5.635981 4.344003 12 O 3.941233 4.435634 5.355877 5.355937 4.435677 13 O 5.100084 5.490121 7.012650 7.012681 5.490142 14 C 2.512467 4.590580 5.316695 4.646762 2.752938 15 H 3.396359 4.965821 6.010868 5.521997 3.641546 16 H 2.724703 5.512555 5.903047 4.793595 2.528939 17 C 3.731680 2.752924 4.646761 5.316711 4.590589 18 H 4.578161 2.528947 4.793640 5.903116 5.512594 19 H 4.238529 3.641636 5.522037 6.010839 4.965743 11 12 13 14 15 11 S 0.000000 12 O 1.439029 0.000000 13 O 1.437104 2.525180 0.000000 14 C 2.166270 3.066356 2.961551 0.000000 15 H 2.525586 3.748663 2.855475 1.090192 0.000000 16 H 2.802150 3.451698 3.449968 1.085968 1.783739 17 C 2.166478 3.066549 2.961670 2.701510 2.711581 18 H 2.802364 3.451934 3.450065 3.762296 3.760464 19 H 2.525684 3.748751 2.855527 2.711541 2.281708 16 17 18 19 16 H 0.000000 17 C 3.762317 0.000000 18 H 4.803105 1.085961 0.000000 19 H 3.760442 1.090182 1.783740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130088 0.7128836 0.6641289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6286690622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167713785186E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004761174 0.002623236 0.006792116 2 6 0.004761317 -0.002626031 0.006793168 3 6 -0.003233312 -0.000912799 -0.004678847 4 6 0.002022940 -0.004040912 -0.000538637 5 6 0.002022466 0.004041141 -0.000537085 6 6 -0.003233879 0.000912647 -0.004676293 7 1 -0.000108771 -0.000101935 -0.000082511 8 1 -0.000171397 0.000118050 0.000063882 9 1 -0.000171503 -0.000118016 0.000064142 10 1 -0.000108935 0.000101876 -0.000081813 11 16 0.043590057 0.000012916 -0.048341542 12 8 -0.001397008 -0.000000410 -0.013126716 13 8 0.007919650 -0.000002901 0.003156891 14 6 -0.028554587 0.020159960 0.026179626 15 1 0.002184760 -0.001573207 -0.001109788 16 1 -0.001953767 0.001622929 0.002524144 17 6 -0.028559634 -0.020165889 0.026184375 18 1 -0.001954537 -0.001623620 0.002524902 19 1 0.002184965 0.001572965 -0.001110015 ------------------------------------------------------------------- Cartesian Forces: Max 0.048341542 RMS 0.012283899 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 = 0.000004985 at pt 29 Maximum DWI gradient std dev = 0.003790572 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70975 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722619 -0.709988 -0.643724 2 6 0 0.722645 0.710090 -0.643662 3 6 0 1.832693 1.408643 -0.094483 4 6 0 2.902941 0.709260 0.424927 5 6 0 2.902949 -0.709352 0.424785 6 6 0 1.832682 -1.408641 -0.094715 7 1 0 1.820969 2.497148 -0.084302 8 1 0 3.756874 1.235993 0.848813 9 1 0 3.756902 -1.236162 0.848536 10 1 0 1.820958 -2.497148 -0.084728 11 16 0 -1.705135 -0.000039 0.282885 12 8 0 -1.385227 -0.000108 1.687811 13 8 0 -3.063552 0.000042 -0.190152 14 6 0 -0.548556 -1.341212 -0.913603 15 1 0 -1.040613 -1.149328 -1.868709 16 1 0 -0.647552 -2.392404 -0.656967 17 6 0 -0.548463 1.341380 -0.913596 18 1 0 -0.647471 2.392550 -0.656908 19 1 0 -1.040556 1.149502 -1.868672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420078 0.000000 3 C 2.454085 1.421893 0.000000 4 C 2.812487 2.428080 1.379984 0.000000 5 C 2.428076 2.812494 2.429196 1.418612 0.000000 6 C 1.421889 2.454088 2.817285 2.429195 1.379984 7 H 3.435848 2.170893 1.088615 2.150935 3.422206 8 H 3.901438 3.422075 2.149904 1.089187 2.166415 9 H 3.422071 3.901443 3.403947 2.166416 1.089187 10 H 2.170890 3.435851 3.905821 3.422205 2.150935 11 S 2.693812 2.693861 3.826620 4.664509 4.664515 12 O 3.222267 3.222308 3.939056 4.526198 4.526226 13 O 3.878783 3.878805 5.095736 6.039897 6.039911 14 C 1.444702 2.428304 3.728674 4.231894 3.755452 15 H 2.191482 2.840291 4.236388 4.926127 4.583162 16 H 2.169808 3.391620 4.573397 4.837025 4.075403 17 C 2.428290 1.444682 2.519002 3.755450 4.231904 18 H 3.391618 2.169809 2.726832 4.075446 4.837081 19 H 2.840244 2.191487 3.386807 4.583185 4.926106 6 7 8 9 10 6 C 0.000000 7 H 3.905821 0.000000 8 H 3.403946 2.491775 0.000000 9 H 2.149905 4.307624 2.472155 0.000000 10 H 1.088615 4.994296 4.307622 2.491775 0.000000 11 S 3.826603 4.336378 5.628640 5.628659 4.336360 12 O 3.939074 4.433550 5.354724 5.354783 4.433590 13 O 5.095744 5.486829 7.008939 7.008970 5.486849 14 C 2.519011 4.586436 5.318348 4.653293 2.763660 15 H 3.386757 4.966845 6.007542 5.514264 3.631500 16 H 2.726807 5.507201 5.901831 4.796108 2.536133 17 C 3.728677 2.763645 4.653291 5.318364 4.586444 18 H 4.573432 2.536142 4.796153 5.901899 5.507239 19 H 4.236333 3.631591 5.514304 6.007513 4.966767 11 12 13 14 15 11 S 0.000000 12 O 1.440887 0.000000 13 O 1.438423 2.518634 0.000000 14 C 2.137289 3.043999 2.940671 0.000000 15 H 2.528204 3.753438 2.868952 1.091406 0.000000 16 H 2.779427 3.430048 3.432021 1.086585 1.779902 17 C 2.137490 3.044188 2.940788 2.682592 2.712578 18 H 2.779631 3.430278 3.432113 3.743883 3.764031 19 H 2.528301 3.753528 2.869006 2.712541 2.298830 16 17 18 19 16 H 0.000000 17 C 3.743904 0.000000 18 H 4.784954 1.086578 0.000000 19 H 3.764011 1.091396 1.779904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292810 0.7146787 0.6654606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9289062865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225476033859E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003807906 0.001817887 0.007450419 2 6 0.003808064 -0.001820687 0.007451458 3 6 -0.003108034 -0.000715543 -0.004842166 4 6 0.002066534 -0.003915223 -0.000787035 5 6 0.002065956 0.003915430 -0.000785472 6 6 -0.003108644 0.000715365 -0.004839655 7 1 -0.000089798 -0.000083020 -0.000089389 8 1 -0.000177215 0.000129073 0.000061881 9 1 -0.000177326 -0.000129056 0.000062156 10 1 -0.000089969 0.000082970 -0.000088701 11 16 0.045817081 0.000013974 -0.051474835 12 8 -0.001049564 -0.000000101 -0.014800904 13 8 0.008929042 -0.000002785 0.003001069 14 6 -0.029307865 0.021376584 0.027903062 15 1 0.002088108 -0.001616927 -0.000798436 16 1 -0.002123803 0.001728777 0.002732855 17 6 -0.029314193 -0.021383853 0.027908678 18 1 -0.002124687 -0.001729570 0.002733692 19 1 0.002088407 0.001616706 -0.000798676 ------------------------------------------------------------------- Cartesian Forces: Max 0.051474835 RMS 0.012942090 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003169714 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95400 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724088 -0.709321 -0.640315 2 6 0 0.724114 0.709422 -0.640252 3 6 0 1.831358 1.408378 -0.096627 4 6 0 2.903847 0.707583 0.424521 5 6 0 2.903855 -0.707675 0.424380 6 6 0 1.831346 -1.408375 -0.096857 7 1 0 1.820564 2.496774 -0.084797 8 1 0 3.755948 1.236682 0.849112 9 1 0 3.755975 -1.236851 0.848835 10 1 0 1.820552 -2.496774 -0.085219 11 16 0 -1.697464 -0.000037 0.274213 12 8 0 -1.385501 -0.000108 1.682684 13 8 0 -3.060466 0.000041 -0.189209 14 6 0 -0.561473 -1.331676 -0.901023 15 1 0 -1.030376 -1.157719 -1.872592 16 1 0 -0.658994 -2.383195 -0.642191 17 6 0 -0.561383 1.331840 -0.901013 18 1 0 -0.658918 2.383337 -0.642127 19 1 0 -1.030319 1.157891 -1.872556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418743 0.000000 3 C 2.450774 1.417764 0.000000 4 C 2.809420 2.425898 1.383092 0.000000 5 C 2.425894 2.809426 2.428863 1.415258 0.000000 6 C 1.417760 2.450776 2.816753 2.428862 1.383093 7 H 3.433644 2.169185 1.088515 2.152699 3.420713 8 H 3.898397 3.418805 2.151267 1.089174 2.164944 9 H 3.418800 3.898402 3.405185 2.164945 1.089173 10 H 2.169182 3.433647 3.905183 3.420711 2.152699 11 S 2.683908 2.683956 3.817556 4.657830 4.657837 12 O 3.217091 3.217133 3.936745 4.525739 4.525766 13 O 3.876795 3.876817 5.091357 6.037409 6.037423 14 C 1.451882 2.426276 3.725666 4.233685 3.762256 15 H 2.190368 2.843082 4.234197 4.922824 4.577860 16 H 2.171353 3.387812 4.568973 4.835764 4.079073 17 C 2.426261 1.451862 2.525490 3.762254 4.233694 18 H 3.387808 2.171353 2.729394 4.079116 4.835819 19 H 2.843034 2.190373 3.377256 4.577882 4.922802 6 7 8 9 10 6 C 0.000000 7 H 3.905183 0.000000 8 H 3.405184 2.491130 0.000000 9 H 2.151267 4.307835 2.473533 0.000000 10 H 1.088515 4.993549 4.307833 2.491130 0.000000 11 S 3.817540 4.328912 5.621360 5.621379 4.328895 12 O 3.936762 4.431396 5.353410 5.353468 4.431434 13 O 5.091365 5.483524 7.005062 7.005092 5.483543 14 C 2.525500 4.582287 5.319733 4.659545 2.774353 15 H 3.377206 4.967836 6.004143 5.506504 3.621542 16 H 2.729369 5.502090 5.900780 4.798877 2.543869 17 C 3.725668 2.774338 4.659543 5.319749 4.582295 18 H 4.569006 2.543879 4.798922 5.900849 5.502127 19 H 4.234142 3.621633 5.506545 6.004113 4.967758 11 12 13 14 15 11 S 0.000000 12 O 1.442606 0.000000 13 O 1.439630 2.511870 0.000000 14 C 2.108297 3.021198 2.919780 0.000000 15 H 2.528637 3.755817 2.880182 1.092738 0.000000 16 H 2.756385 3.407632 3.413513 1.087289 1.775839 17 C 2.108491 3.021382 2.919892 2.663516 2.713268 18 H 2.756578 3.407855 3.413600 3.725298 3.767108 19 H 2.528734 3.755909 2.880238 2.713234 2.315610 16 17 18 19 16 H 0.000000 17 C 3.725319 0.000000 18 H 4.766532 1.087281 0.000000 19 H 3.767091 1.092728 1.775841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459358 0.7165497 0.6667983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2428118303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285181924879E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.62D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002666221 0.001088584 0.007978659 2 6 0.002666276 -0.001091388 0.007979738 3 6 -0.002883129 -0.000472408 -0.004841403 4 6 0.002025898 -0.003628485 -0.001068789 5 6 0.002025265 0.003628669 -0.001067215 6 6 -0.002883755 0.000472225 -0.004838927 7 1 -0.000066608 -0.000059758 -0.000100173 8 1 -0.000175169 0.000134492 0.000051129 9 1 -0.000175298 -0.000134478 0.000051409 10 1 -0.000066781 0.000059699 -0.000099505 11 16 0.046739964 0.000014918 -0.053248298 12 8 -0.000586443 0.000000246 -0.016197786 13 8 0.009728921 -0.000002599 0.002683776 14 6 -0.029156991 0.021881121 0.028905846 15 1 0.001893076 -0.001607927 -0.000442266 16 1 -0.002239664 0.001783917 0.002891439 17 6 -0.029164568 -0.021889738 0.028912485 18 1 -0.002240635 -0.001784811 0.002892323 19 1 0.001893420 0.001607722 -0.000442439 ------------------------------------------------------------------- Cartesian Forces: Max 0.053248298 RMS 0.013248884 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 = 0.000003760 at pt 67 Maximum DWI gradient std dev = 0.002669545 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19826 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725024 -0.708958 -0.636727 2 6 0 0.725050 0.709057 -0.636664 3 6 0 1.830146 1.408225 -0.098723 4 6 0 2.904713 0.706070 0.423991 5 6 0 2.904721 -0.706162 0.423850 6 6 0 1.830134 -1.408223 -0.098952 7 1 0 1.820285 2.496528 -0.085356 8 1 0 3.755058 1.237380 0.849329 9 1 0 3.755084 -1.237549 0.849054 10 1 0 1.820272 -2.496528 -0.085775 11 16 0 -1.689800 -0.000034 0.265422 12 8 0 -1.385606 -0.000108 1.677190 13 8 0 -3.057179 0.000040 -0.188401 14 6 0 -0.574057 -1.322138 -0.888253 15 1 0 -1.021375 -1.165921 -1.874495 16 1 0 -0.670802 -2.373895 -0.626835 17 6 0 -0.573971 1.322299 -0.888240 18 1 0 -0.670731 2.374033 -0.626766 19 1 0 -1.021316 1.166092 -1.874460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448102 1.414020 0.000000 4 C 2.806861 2.424031 1.385982 0.000000 5 C 2.424028 2.806866 2.428668 1.412232 0.000000 6 C 1.414016 2.448105 2.816448 2.428667 1.385983 7 H 3.432018 2.167610 1.088430 2.154335 3.419432 8 H 3.895857 3.415882 2.152505 1.089169 2.163669 9 H 3.415878 3.895862 3.406434 2.163669 1.089169 10 H 2.167608 3.432021 3.904787 3.419431 2.154335 11 S 2.673541 2.673587 3.808649 4.651158 4.651165 12 O 3.211143 3.211184 3.934250 4.525045 4.525072 13 O 3.874111 3.874132 5.086941 6.034704 6.034718 14 C 1.458379 2.424197 3.722692 4.235263 3.768679 15 H 2.188788 2.845658 4.232111 4.919507 4.572526 16 H 2.172658 3.384242 4.564874 4.834741 4.082846 17 C 2.424180 1.458359 2.531896 3.768677 4.235272 18 H 3.384237 2.172659 2.732398 4.082890 4.834796 19 H 2.845610 2.188793 3.367893 4.572548 4.919484 6 7 8 9 10 6 C 0.000000 7 H 3.904787 0.000000 8 H 3.406433 2.490469 0.000000 9 H 2.152505 4.308120 2.474929 0.000000 10 H 1.088430 4.993057 4.308119 2.490469 0.000000 11 S 3.808635 4.321639 5.614144 5.614164 4.321623 12 O 3.934266 4.429164 5.351930 5.351987 4.429200 13 O 5.086947 5.480212 7.001033 7.001062 5.480230 14 C 2.531905 4.578180 5.320861 4.665497 2.784956 15 H 3.367843 4.968861 6.000782 5.498856 3.611786 16 H 2.732373 5.497248 5.899881 4.801874 2.552104 17 C 3.722693 2.784941 4.665495 5.320877 4.578187 18 H 4.564906 2.552115 4.801921 5.899950 5.497284 19 H 4.232055 3.611876 5.498896 6.000751 4.968783 11 12 13 14 15 11 S 0.000000 12 O 1.444169 0.000000 13 O 1.440722 2.504912 0.000000 14 C 2.079376 2.997978 2.898938 0.000000 15 H 2.526920 3.755828 2.889096 1.094153 0.000000 16 H 2.733074 3.384426 3.394494 1.088068 1.771654 17 C 2.079561 2.998157 2.899046 2.644437 2.713689 18 H 2.733257 3.384642 3.394574 3.706670 3.769754 19 H 2.527017 3.755922 2.889154 2.713657 2.332013 16 17 18 19 16 H 0.000000 17 C 3.706691 0.000000 18 H 4.747928 1.088060 0.000000 19 H 3.769740 1.094142 1.771657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629647 0.7184991 0.6681403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5702335704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345377438736E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.37D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001475580 0.000500285 0.008404532 2 6 0.001475433 -0.000503120 0.008405697 3 6 -0.002611129 -0.000213110 -0.004715398 4 6 0.001919592 -0.003243602 -0.001372745 5 6 0.001918915 0.003243782 -0.001371160 6 6 -0.002611741 0.000212907 -0.004712960 7 1 -0.000042376 -0.000034977 -0.000115301 8 1 -0.000166611 0.000134466 0.000031809 9 1 -0.000166746 -0.000134455 0.000032097 10 1 -0.000042546 0.000034920 -0.000114658 11 16 0.046511383 0.000015757 -0.053781215 12 8 -0.000030910 0.000000608 -0.017288212 13 8 0.010301801 -0.000002363 0.002220566 14 6 -0.028295977 0.021715653 0.029265436 15 1 0.001634818 -0.001566120 -0.000084116 16 1 -0.002299440 0.001790203 0.003002845 17 6 -0.028304718 -0.021725558 0.029273190 18 1 -0.002300477 -0.001791180 0.003003768 19 1 0.001635148 0.001565906 -0.000084175 ------------------------------------------------------------------- Cartesian Forces: Max 0.053781215 RMS 0.013249541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283613 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44252 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725446 -0.708822 -0.632926 2 6 0 0.725472 0.708919 -0.632862 3 6 0 1.829044 1.408185 -0.100767 4 6 0 2.905531 0.704722 0.423315 5 6 0 2.905538 -0.704814 0.423175 6 6 0 1.829032 -1.408183 -0.100995 7 1 0 1.820126 2.496408 -0.086013 8 1 0 3.754216 1.238074 0.849425 9 1 0 3.754241 -1.238242 0.849152 10 1 0 1.820112 -2.496408 -0.086429 11 16 0 -1.682163 -0.000031 0.256525 12 8 0 -1.385515 -0.000108 1.671317 13 8 0 -3.053698 0.000040 -0.187760 14 6 0 -0.586291 -1.312688 -0.875295 15 1 0 -1.013684 -1.173974 -1.874532 16 1 0 -0.682926 -2.364563 -0.610818 17 6 0 -0.586209 1.312844 -0.875278 18 1 0 -0.682861 2.364695 -0.610744 19 1 0 -1.013623 1.174144 -1.874497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.445984 1.410662 0.000000 4 C 2.804732 2.422433 1.388649 0.000000 5 C 2.422430 2.804736 2.428605 1.409537 0.000000 6 C 1.410659 2.445986 2.816368 2.428604 1.388649 7 H 3.430879 2.166200 1.088359 2.155842 3.418364 8 H 3.893740 3.413278 2.153622 1.089174 2.162581 9 H 3.413274 3.893745 3.407684 2.162581 1.089173 10 H 2.166199 3.430882 3.904629 3.418363 2.155842 11 S 2.662722 2.662767 3.799908 4.644505 4.644512 12 O 3.204367 3.204408 3.931533 4.524087 4.524114 13 O 3.870735 3.870757 5.082481 6.031783 6.031796 14 C 1.464258 2.422064 3.719797 4.236644 3.774706 15 H 2.186898 2.848104 4.230235 4.916283 4.567260 16 H 2.173817 3.380883 4.561115 4.833939 4.086684 17 C 2.422046 1.464240 2.538189 3.774705 4.236652 18 H 3.380877 2.173818 2.735810 4.086728 4.833993 19 H 2.848056 2.186903 3.358816 4.567282 4.916259 6 7 8 9 10 6 C 0.000000 7 H 3.904629 0.000000 8 H 3.407683 2.489810 0.000000 9 H 2.153623 4.308474 2.476316 0.000000 10 H 1.088359 4.992816 4.308472 2.489809 0.000000 11 S 3.799895 4.314576 5.607017 5.607037 4.314562 12 O 3.931549 4.426842 5.350273 5.350329 4.426876 13 O 5.082487 5.476894 6.996869 6.996897 5.476911 14 C 2.538197 4.574169 5.321752 4.671133 2.795403 15 H 3.358767 4.970008 5.997565 5.491420 3.602297 16 H 2.735784 5.492698 5.899112 4.805056 2.560775 17 C 3.719797 2.795391 4.671132 5.321767 4.574174 18 H 4.561147 2.560788 4.805104 5.899181 5.492732 19 H 4.230178 3.602386 5.491459 5.997533 4.969929 11 12 13 14 15 11 S 0.000000 12 O 1.445557 0.000000 13 O 1.441700 2.497799 0.000000 14 C 2.050614 2.974367 2.878204 0.000000 15 H 2.523175 3.753567 2.895716 1.095619 0.000000 16 H 2.709570 3.360419 3.375039 1.088911 1.767449 17 C 2.050789 2.974539 2.878306 2.625532 2.713947 18 H 2.709740 3.360628 3.375112 3.688152 3.772106 19 H 2.523270 3.753661 2.895775 2.713919 2.348119 16 17 18 19 16 H 0.000000 17 C 3.688173 0.000000 18 H 4.729258 1.088903 0.000000 19 H 3.772094 1.095609 1.767452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803474 0.7205290 0.6694841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9106790385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404818506863E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329573 0.000066515 0.008745436 2 6 0.000329137 -0.000069422 0.008746718 3 6 -0.002329016 0.000039382 -0.004495513 4 6 0.001764090 -0.002809675 -0.001689182 5 6 0.001763374 0.002809883 -0.001687579 6 6 -0.002329580 -0.000039634 -0.004493122 7 1 -0.000019399 -0.000010768 -0.000134653 8 1 -0.000152732 0.000129479 0.000004243 9 1 -0.000152865 -0.000129474 0.000004543 10 1 -0.000019561 0.000010722 -0.000134039 11 16 0.045254176 0.000016480 -0.053173903 12 8 0.000595782 0.000000968 -0.018048914 13 8 0.010637078 -0.000002097 0.001625922 14 6 -0.026871162 0.020925031 0.029043446 15 1 0.001344474 -0.001508817 0.000246608 16 1 -0.002303042 0.001750241 0.003069997 17 6 -0.026880945 -0.020936101 0.029052347 18 1 -0.002304123 -0.001751282 0.003070957 19 1 0.001344739 0.001508567 0.000246689 ------------------------------------------------------------------- Cartesian Forces: Max 0.053173903 RMS 0.012978985 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= -0.0000939199 Current lowest Hessian eigenvalue = 0.0004007980 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001993834 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68678 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725376 -0.708851 -0.628867 2 6 0 0.725402 0.708947 -0.628802 3 6 0 1.828035 1.408254 -0.102758 4 6 0 2.906295 0.703535 0.422472 5 6 0 2.906302 -0.703627 0.422333 6 6 0 1.828023 -1.408252 -0.102985 7 1 0 1.820079 2.496409 -0.086807 8 1 0 3.753434 1.238750 0.849353 9 1 0 3.753459 -1.238919 0.849082 10 1 0 1.820065 -2.496410 -0.087220 11 16 0 -1.674577 -0.000029 0.247539 12 8 0 -1.385196 -0.000107 1.665054 13 8 0 -3.050033 0.000039 -0.187322 14 6 0 -0.598158 -1.303427 -0.862149 15 1 0 -1.007324 -1.181976 -1.872834 16 1 0 -0.695308 -2.355266 -0.594040 17 6 0 -0.598080 1.303577 -0.862128 18 1 0 -0.695249 2.355392 -0.593961 19 1 0 -1.007262 1.182145 -1.872799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444337 1.407677 0.000000 4 C 2.802955 2.421054 1.391093 0.000000 5 C 2.421051 2.802959 2.428667 1.407163 0.000000 6 C 1.407674 2.444339 2.816507 2.428667 1.391094 7 H 3.430145 2.164970 1.088301 2.157226 3.417504 8 H 3.891969 3.410955 2.154625 1.089186 2.161668 9 H 3.410952 3.891973 3.408927 2.161669 1.089186 10 H 2.164969 3.430147 3.904703 3.417503 2.157226 11 S 2.651469 2.651512 3.791340 4.637887 4.637894 12 O 3.196702 3.196742 3.928549 4.522833 4.522859 13 O 3.866678 3.866699 5.077969 6.028648 6.028661 14 C 1.469586 2.419899 3.717029 4.237846 3.780330 15 H 2.184846 2.850534 4.228679 4.913247 4.562135 16 H 2.174911 3.377725 4.557708 4.833333 4.090540 17 C 2.419879 1.469568 2.544334 3.780330 4.237854 18 H 3.377718 2.174912 2.739583 4.090585 4.833386 19 H 2.850485 2.184849 3.350086 4.562155 4.913222 6 7 8 9 10 6 C 0.000000 7 H 3.904703 0.000000 8 H 3.408926 2.489169 0.000000 9 H 2.154625 4.308888 2.477669 0.000000 10 H 1.088301 4.992819 4.308887 2.489168 0.000000 11 S 3.791328 4.307738 5.600005 5.600025 4.307726 12 O 3.928564 4.424410 5.348425 5.348480 4.424442 13 O 5.077975 5.473569 6.992586 6.992614 5.473584 14 C 2.544341 4.570315 5.322430 4.676435 2.805624 15 H 3.350038 4.971380 5.994584 5.484261 3.593088 16 H 2.739556 5.488461 5.898444 4.808363 2.569803 17 C 3.717028 2.805613 4.676435 5.322445 4.570318 18 H 4.557738 2.569818 4.808412 5.898512 5.488494 19 H 4.228621 3.593176 5.484299 5.994551 4.971301 11 12 13 14 15 11 S 0.000000 12 O 1.446752 0.000000 13 O 1.442561 2.490578 0.000000 14 C 2.022111 2.950394 2.857640 0.000000 15 H 2.517580 3.749167 2.900133 1.097110 0.000000 16 H 2.685957 3.335600 3.355237 1.089810 1.763314 17 C 2.022275 2.950559 2.857735 2.607004 2.714219 18 H 2.686115 3.335799 3.355302 3.669920 3.774372 19 H 2.517672 3.749261 2.900193 2.714193 2.364121 16 17 18 19 16 H 0.000000 17 C 3.669940 0.000000 18 H 4.710659 1.089803 0.000000 19 H 3.774363 1.097101 1.763317 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980535 0.7226417 0.6708259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2634187773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462414408290E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712972 -0.000226652 0.009009203 2 6 -0.000713729 0.000223655 0.009010666 3 6 -0.002060572 0.000268692 -0.004205303 4 6 0.001573965 -0.002363055 -0.002009463 5 6 0.001573268 0.002363279 -0.002007823 6 6 -0.002061029 -0.000268963 -0.004202942 7 1 0.000000877 0.000011444 -0.000157659 8 1 -0.000134466 0.000120182 -0.000031242 9 1 -0.000134610 -0.000120165 -0.000030937 10 1 0.000000726 -0.000011499 -0.000157078 11 16 0.043064800 0.000016950 -0.051510384 12 8 0.001273328 0.000001336 -0.018459578 13 8 0.010727895 -0.000001791 0.000914050 14 6 -0.024989501 0.019553862 0.028287063 15 1 0.001048062 -0.001449943 0.000531188 16 1 -0.002251526 0.001667083 0.003095375 17 6 -0.025000116 -0.019565893 0.028297080 18 1 -0.002252624 -0.001668170 0.003096345 19 1 0.001048225 0.001449648 0.000531440 ------------------------------------------------------------------- Cartesian Forces: Max 0.051510384 RMS 0.012464230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001785854 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93104 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724829 -0.708996 -0.624491 2 6 0 0.724854 0.709091 -0.624425 3 6 0 1.827099 1.408430 -0.104699 4 6 0 2.907001 0.702501 0.421432 5 6 0 2.907008 -0.702593 0.421294 6 6 0 1.827087 -1.408428 -0.104925 7 1 0 1.820136 2.496528 -0.087783 8 1 0 3.752727 1.239398 0.849052 9 1 0 3.752752 -1.239567 0.848782 10 1 0 1.820120 -2.496529 -0.088192 11 16 0 -1.667073 -0.000025 0.238478 12 8 0 -1.384611 -0.000107 1.658387 13 8 0 -3.046191 0.000038 -0.187137 14 6 0 -0.609639 -1.294474 -0.848813 15 1 0 -1.002275 -1.190085 -1.869532 16 1 0 -0.707878 -2.346082 -0.576370 17 6 0 -0.609566 1.294619 -0.848787 18 1 0 -0.707825 2.346202 -0.576286 19 1 0 -1.002213 1.190251 -1.869495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443088 1.405039 0.000000 4 C 2.801456 2.419840 1.393319 0.000000 5 C 2.419837 2.801460 2.428845 1.405093 0.000000 6 C 1.405036 2.443090 2.816858 2.428845 1.393320 7 H 3.429744 2.163922 1.088252 2.158498 3.416844 8 H 3.890468 3.408867 2.155518 1.089206 2.160913 9 H 3.408864 3.890472 3.410154 2.160913 1.089206 10 H 2.163921 3.429746 3.905000 3.416843 2.158497 11 S 2.639801 2.639842 3.782956 4.631325 4.631333 12 O 3.188070 3.188108 3.925242 4.521244 4.521269 13 O 3.861942 3.861963 5.073393 6.025305 6.025318 14 C 1.474418 2.417746 3.714443 4.238890 3.785538 15 H 2.182765 2.853092 4.227561 4.910483 4.557195 16 H 2.176008 3.374776 4.554661 4.832889 4.094361 17 C 2.417725 1.474401 2.550286 3.785539 4.238898 18 H 3.374768 2.176010 2.743656 4.094407 4.832942 19 H 2.853042 2.182767 3.341723 4.557214 4.910456 6 7 8 9 10 6 C 0.000000 7 H 3.905000 0.000000 8 H 3.410154 2.488563 0.000000 9 H 2.155518 4.309358 2.478965 0.000000 10 H 1.088252 4.993058 4.309356 2.488562 0.000000 11 S 3.782946 4.301146 5.593140 5.593160 4.301135 12 O 3.925256 4.421843 5.346367 5.346420 4.421873 13 O 5.073398 5.470235 6.988203 6.988231 5.470249 14 C 2.550291 4.566692 5.322922 4.681377 2.815530 15 H 3.341677 4.973103 5.991923 5.477405 3.584116 16 H 2.743629 5.484564 5.897838 4.811720 2.579094 17 C 3.714441 2.815522 4.681379 5.322937 4.566693 18 H 4.554691 2.579112 4.811770 5.897906 5.484596 19 H 4.227503 3.584203 5.477442 5.991889 4.973023 11 12 13 14 15 11 S 0.000000 12 O 1.447731 0.000000 13 O 1.443299 2.483305 0.000000 14 C 1.993983 2.926093 2.837316 0.000000 15 H 2.510359 3.742785 2.902488 1.098603 0.000000 16 H 2.662333 3.309941 3.335190 1.090759 1.759337 17 C 1.994134 2.926248 2.837404 2.589093 2.714755 18 H 2.662476 3.310131 3.335247 3.652182 3.776838 19 H 2.510448 3.742877 2.902547 2.714732 2.380336 16 17 18 19 16 H 0.000000 17 C 3.652202 0.000000 18 H 4.692284 1.090751 0.000000 19 H 3.776832 1.098594 1.759339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160406 0.7248407 0.6721607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6274876307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517190802611E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001616665 -0.000404774 0.009195741 2 6 -0.001617796 0.000401643 0.009197405 3 6 -0.001819642 0.000464026 -0.003861663 4 6 0.001362723 -0.001929795 -0.002325575 5 6 0.001362023 0.001930076 -0.002323877 6 6 -0.001819952 -0.000464371 -0.003859363 7 1 0.000017705 0.000030587 -0.000183354 8 1 -0.000112359 0.000107354 -0.000074249 9 1 -0.000112490 -0.000107334 -0.000073926 10 1 0.000017571 -0.000030626 -0.000182808 11 16 0.040022567 0.000017184 -0.048866552 12 8 0.001981131 0.000001679 -0.018500982 13 8 0.010569220 -0.000001468 0.000099666 14 6 -0.022730893 0.017648419 0.027034078 15 1 0.000766582 -0.001399992 0.000758814 16 1 -0.002146566 0.001544137 0.003080673 17 6 -0.022742119 -0.017661137 0.027045095 18 1 -0.002147654 -0.001545241 0.003081654 19 1 0.000766615 0.001399633 0.000759224 ------------------------------------------------------------------- Cartesian Forces: Max 0.048866552 RMS 0.011728007 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17529 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723814 -0.709223 -0.619725 2 6 0 0.723839 0.709316 -0.619658 3 6 0 1.826212 1.408709 -0.106590 4 6 0 2.907647 0.701608 0.420156 5 6 0 2.907654 -0.701699 0.420019 6 6 0 1.826199 -1.408708 -0.106815 7 1 0 1.820288 2.496763 -0.088991 8 1 0 3.752116 1.240005 0.848443 9 1 0 3.752140 -1.240174 0.848175 10 1 0 1.820272 -2.496764 -0.089397 11 16 0 -1.659692 -0.000022 0.229362 12 8 0 -1.383706 -0.000106 1.651296 13 8 0 -3.042181 0.000038 -0.187271 14 6 0 -0.620703 -1.285980 -0.835280 15 1 0 -0.998480 -1.198527 -1.864744 16 1 0 -0.720552 -2.337104 -0.557637 17 6 0 -0.620636 1.286118 -0.835248 18 1 0 -0.720506 2.337217 -0.557546 19 1 0 -0.998418 1.198692 -1.864704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418539 0.000000 3 C 2.442176 1.402717 0.000000 4 C 2.800165 2.418738 1.395334 0.000000 5 C 2.418735 2.800168 2.429127 1.403307 0.000000 6 C 1.402715 2.442178 2.817417 2.429127 1.395335 7 H 3.429618 2.163047 1.088212 2.159667 3.416375 8 H 3.889167 3.406966 2.156306 1.089233 2.160297 9 H 3.406963 3.889171 3.411357 2.160297 1.089233 10 H 2.163047 3.429620 3.905516 3.416374 2.159667 11 S 2.627739 2.627777 3.774773 4.624854 4.624862 12 O 3.178368 3.178405 3.921543 4.519272 4.519297 13 O 3.856525 3.856545 5.068739 6.021763 6.021775 14 C 1.478796 2.415676 3.712106 4.239797 3.790311 15 H 2.180777 2.855956 4.227017 4.908066 4.552457 16 H 2.177164 3.372060 4.551985 4.832565 4.098077 17 C 2.415653 1.478780 2.555980 3.790314 4.239805 18 H 3.372050 2.177166 2.747956 4.098124 4.832618 19 H 2.855905 2.180779 3.333707 4.552475 4.908039 6 7 8 9 10 6 C 0.000000 7 H 3.905516 0.000000 8 H 3.411357 2.488007 0.000000 9 H 2.156306 4.309875 2.480179 0.000000 10 H 1.088212 4.993527 4.309874 2.488006 0.000000 11 S 3.774764 4.294827 5.586465 5.586486 4.294819 12 O 3.921557 4.419110 5.344074 5.344126 4.419139 13 O 5.068744 5.466891 6.983745 6.983772 5.466904 14 C 2.555984 4.563390 5.323257 4.685923 2.825013 15 H 3.333662 4.975331 5.989657 5.470837 3.575282 16 H 2.747927 5.481037 5.897248 4.815032 2.588538 17 C 3.712102 2.825008 4.685926 5.323272 4.563389 18 H 4.552013 2.588558 4.815084 5.897316 5.481067 19 H 4.226957 3.575367 5.470873 5.989622 4.975251 11 12 13 14 15 11 S 0.000000 12 O 1.448470 0.000000 13 O 1.443904 2.476058 0.000000 14 C 1.966379 2.901500 2.817324 0.000000 15 H 2.501778 3.734588 2.902962 1.100073 0.000000 16 H 2.638807 3.283400 3.315021 1.091750 1.755599 17 C 1.966516 2.901646 2.817402 2.572098 2.715896 18 H 2.638936 3.283580 3.315069 3.635196 3.779884 19 H 2.501861 3.734678 2.903019 2.715875 2.397219 16 17 18 19 16 H 0.000000 17 C 3.635215 0.000000 18 H 4.674321 1.091743 0.000000 19 H 3.779879 1.100065 1.755601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342485 0.7271306 0.6734815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0015764657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568275720683E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002360737 -0.000495784 0.009298194 2 6 -0.002362217 0.000492507 0.009300102 3 6 -0.001612616 0.000618625 -0.003476359 4 6 0.001143561 -0.001528001 -0.002629466 5 6 0.001142917 0.001528330 -0.002627686 6 6 -0.001612715 -0.000619021 -0.003474113 7 1 0.000030856 0.000046051 -0.000210385 8 1 -0.000086666 0.000091805 -0.000124407 9 1 -0.000086801 -0.000091764 -0.000124072 10 1 0.000030744 -0.000046096 -0.000209876 11 16 0.036201729 0.000017012 -0.045321075 12 8 0.002696643 0.000002007 -0.018154318 13 8 0.010156990 -0.000001124 -0.000800982 14 6 -0.020160818 0.015262339 0.025319667 15 1 0.000516562 -0.001366034 0.000924286 16 1 -0.001990255 0.001385365 0.003026593 17 6 -0.020172325 -0.015275375 0.025331485 18 1 -0.001991306 -0.001386458 0.003027560 19 1 0.000516453 0.001365617 0.000924851 ------------------------------------------------------------------- Cartesian Forces: Max 0.045321075 RMS 0.010792858 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 = 0.000002319 at pt 29 Maximum DWI gradient std dev = 0.001592152 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41954 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722327 -0.709505 -0.614472 2 6 0 0.722350 0.709597 -0.614405 3 6 0 1.825348 1.409090 -0.108435 4 6 0 2.908232 0.700845 0.418593 5 6 0 2.908238 -0.700937 0.418456 6 6 0 1.825336 -1.409089 -0.108658 7 1 0 1.820531 2.497110 -0.090496 8 1 0 3.751631 1.240559 0.847414 9 1 0 3.751654 -1.240727 0.847149 10 1 0 1.820514 -2.497112 -0.090899 11 16 0 -1.652489 -0.000019 0.220213 12 8 0 -1.382415 -0.000105 1.643759 13 8 0 -3.038017 0.000037 -0.187815 14 6 0 -0.631300 -1.278138 -0.821544 15 1 0 -0.995845 -1.207621 -1.858569 16 1 0 -0.733220 -2.328451 -0.537611 17 6 0 -0.631240 1.278268 -0.821506 18 1 0 -0.733180 2.328557 -0.537514 19 1 0 -0.995784 1.207782 -1.858525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441553 1.400679 0.000000 4 C 2.799017 2.417693 1.397143 0.000000 5 C 2.417690 2.799020 2.429502 1.401782 0.000000 6 C 1.400676 2.441554 2.818180 2.429502 1.397143 7 H 3.429721 2.162333 1.088178 2.160749 3.416086 8 H 3.888001 3.405199 2.156992 1.089266 2.159797 9 H 3.405195 3.888005 3.412525 2.159797 1.089266 10 H 2.162332 3.429723 3.906244 3.416086 2.160748 11 S 2.615305 2.615340 3.766822 4.618522 4.618530 12 O 3.167459 3.167495 3.917367 4.516860 4.516884 13 O 3.850412 3.850431 5.063996 6.018035 6.018047 14 C 1.482743 2.413786 3.710100 4.240590 3.794614 15 H 2.178992 2.859346 4.227207 4.906070 4.547905 16 H 2.178419 3.369617 4.549690 4.832301 4.101596 17 C 2.413762 1.482729 2.561329 3.794618 4.240597 18 H 3.369606 2.178420 2.752380 4.101643 4.832354 19 H 2.859294 2.178992 3.325977 4.547922 4.906041 6 7 8 9 10 6 C 0.000000 7 H 3.906244 0.000000 8 H 3.412525 2.487518 0.000000 9 H 2.156992 4.310434 2.481286 0.000000 10 H 1.088178 4.994222 4.310433 2.487516 0.000000 11 S 3.766816 4.288830 5.580048 5.580069 4.288824 12 O 3.917381 4.416174 5.341521 5.341572 4.416202 13 O 5.064001 5.463546 6.979249 6.979275 5.463558 14 C 2.561331 4.560526 5.323471 4.690013 2.833925 15 H 3.325934 4.978261 5.987859 5.464498 3.566415 16 H 2.752350 5.477919 5.896610 4.818173 2.597990 17 C 3.710095 2.833925 4.690018 5.323486 4.560524 18 H 4.549717 2.598014 4.818226 5.896679 5.477947 19 H 4.227146 3.566499 5.464533 5.987823 4.978180 11 12 13 14 15 11 S 0.000000 12 O 1.448939 0.000000 13 O 1.444359 2.468943 0.000000 14 C 1.939503 2.876676 2.797790 0.000000 15 H 2.492151 3.724760 2.901780 1.101492 0.000000 16 H 2.615521 3.255922 3.294891 1.092778 1.752188 17 C 1.939625 2.876810 2.797859 2.556406 2.718103 18 H 2.615634 3.256091 3.294930 3.619295 3.784010 19 H 2.492227 3.724845 2.901834 2.718083 2.415403 16 17 18 19 16 H 0.000000 17 C 3.619312 0.000000 18 H 4.657009 1.092772 0.000000 19 H 3.784006 1.101485 1.752189 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525860 0.7295173 0.6747771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3837401166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614907620988E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002932632 -0.000525337 0.009303573 2 6 -0.002934443 0.000521901 0.009305725 3 6 -0.001440063 0.000728433 -0.003057290 4 6 0.000930414 -0.001169614 -0.002912588 5 6 0.000929846 0.001170014 -0.002910717 6 6 -0.001439914 -0.000728904 -0.003055123 7 1 0.000040430 0.000057437 -0.000236947 8 1 -0.000057393 0.000074346 -0.000181205 9 1 -0.000057521 -0.000074286 -0.000180850 10 1 0.000040348 -0.000057480 -0.000236476 11 16 0.031687121 0.000016369 -0.040969824 12 8 0.003392909 0.000002298 -0.017402437 13 8 0.009488773 -0.000000774 -0.001768317 14 6 -0.017343022 0.012466903 0.023185108 15 1 0.000310616 -0.001351659 0.001026526 16 1 -0.001785216 0.001195801 0.002932637 17 6 -0.017354426 -0.012479795 0.023197411 18 1 -0.001786197 -0.001196845 0.002933579 19 1 0.000310371 0.001351193 0.001027215 ------------------------------------------------------------------- Cartesian Forces: Max 0.040969824 RMS 0.009686078 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001615779 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66377 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720349 -0.709828 -0.608612 2 6 0 0.720372 0.709918 -0.608543 3 6 0 1.824480 1.409573 -0.110229 4 6 0 2.908760 0.700201 0.416668 5 6 0 2.908766 -0.700292 0.416533 6 6 0 1.824468 -1.409572 -0.110451 7 1 0 1.820863 2.497570 -0.092376 8 1 0 3.751322 1.241044 0.845808 9 1 0 3.751343 -1.241212 0.845545 10 1 0 1.820846 -2.497572 -0.092776 11 16 0 -1.645553 -0.000015 0.211065 12 8 0 -1.380647 -0.000104 1.635759 13 8 0 -3.033724 0.000037 -0.188897 14 6 0 -0.641346 -1.271210 -0.807603 15 1 0 -0.994231 -1.217797 -1.851083 16 1 0 -0.745712 -2.320286 -0.516003 17 6 0 -0.641293 1.271333 -0.807557 18 1 0 -0.745680 2.320384 -0.515899 19 1 0 -0.994173 1.217955 -1.851034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441179 1.398889 0.000000 4 C 2.797950 2.416649 1.398747 0.000000 5 C 2.416646 2.797953 2.429956 1.400493 0.000000 6 C 1.398887 2.441180 2.819146 2.429956 1.398747 7 H 3.430020 2.161761 1.088150 2.161755 3.415969 8 H 3.886906 3.403512 2.157575 1.089304 2.159390 9 H 3.403508 3.886910 3.413644 2.159390 1.089304 10 H 2.161760 3.430022 3.907186 3.415969 2.161754 11 S 2.602537 2.602568 3.759161 4.612411 4.612420 12 O 3.155169 3.155202 3.912608 4.513936 4.513960 13 O 3.843583 3.843601 5.059162 6.014154 6.014165 14 C 1.486257 2.412212 3.708534 4.241291 3.798388 15 H 2.177510 2.863538 4.228331 4.904564 4.543487 16 H 2.179790 3.367506 4.547789 4.832016 4.104779 17 C 2.412187 1.486245 2.566206 3.798393 4.241299 18 H 3.367495 2.179792 2.756785 4.104827 4.832068 19 H 2.863485 2.177509 3.318422 4.543503 4.904534 6 7 8 9 10 6 C 0.000000 7 H 3.907186 0.000000 8 H 3.413644 2.487110 0.000000 9 H 2.157574 4.311026 2.482256 0.000000 10 H 1.088150 4.995143 4.311024 2.487109 0.000000 11 S 3.759158 4.283228 5.573991 5.574013 4.283227 12 O 3.912622 4.412992 5.338686 5.338736 4.413019 13 O 5.059167 5.460220 6.974780 6.974805 5.460232 14 C 2.566204 4.558259 5.323600 4.693562 2.842065 15 H 3.318379 4.982144 5.986601 5.458281 3.557264 16 H 2.756754 5.475263 5.895838 4.820967 2.607253 17 C 3.708528 2.842069 4.693570 5.323615 4.558254 18 H 4.547815 2.607280 4.821021 5.895906 5.475289 19 H 4.228269 3.557347 5.458315 5.986565 4.982062 11 12 13 14 15 11 S 0.000000 12 O 1.449114 0.000000 13 O 1.444641 2.462120 0.000000 14 C 1.913649 2.851718 2.778909 0.000000 15 H 2.481867 3.713511 2.899226 1.102828 0.000000 16 H 2.592682 3.227455 3.275041 1.093839 1.749195 17 C 1.913753 2.851840 2.778967 2.542542 2.721999 18 H 2.592778 3.227612 3.275070 3.604931 3.789884 19 H 2.481934 3.713590 2.899274 2.721980 2.435752 16 17 18 19 16 H 0.000000 17 C 3.604945 0.000000 18 H 4.640670 1.093833 0.000000 19 H 3.789879 1.102822 1.749195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709079 0.7320050 0.6760300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7708197620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656471707508E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323393 -0.000514455 0.009193052 2 6 -0.003325472 0.000510870 0.009195428 3 6 -0.001297615 0.000791007 -0.002610130 4 6 0.000738770 -0.000861951 -0.003165325 5 6 0.000738294 0.000862434 -0.003163348 6 6 -0.001297182 -0.000791571 -0.002608074 7 1 0.000046696 0.000064396 -0.000260593 8 1 -0.000024303 0.000055881 -0.000243755 9 1 -0.000024420 -0.000055796 -0.000243378 10 1 0.000046650 -0.000064435 -0.000260163 11 16 0.026596374 0.000015145 -0.035946381 12 8 0.004034850 0.000002537 -0.016234394 13 8 0.008566705 -0.000000428 -0.002776353 14 6 -0.014354301 0.009366835 0.020689625 15 1 0.000157766 -0.001356333 0.001067820 16 1 -0.001535402 0.000982715 0.002797250 17 6 -0.014365143 -0.009379021 0.020701971 18 1 -0.001536283 -0.000983674 0.002798155 19 1 0.000157409 0.001355844 0.001068593 ------------------------------------------------------------------- Cartesian Forces: Max 0.035946381 RMS 0.008446223 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738165 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.90796 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717851 -0.710183 -0.601994 2 6 0 0.717872 0.710269 -0.601923 3 6 0 1.823577 1.410158 -0.111959 4 6 0 2.909242 0.699664 0.414280 5 6 0 2.909247 -0.699754 0.414147 6 6 0 1.823565 -1.410158 -0.112179 7 1 0 1.821288 2.498143 -0.094722 8 1 0 3.751271 1.241442 0.843393 9 1 0 3.751292 -1.241608 0.843134 10 1 0 1.821270 -2.498146 -0.095118 11 16 0 -1.639018 -0.000011 0.201976 12 8 0 -1.378283 -0.000103 1.627299 13 8 0 -3.029352 0.000037 -0.190699 14 6 0 -0.650702 -1.265555 -0.793475 15 1 0 -0.993442 -1.229629 -1.842347 16 1 0 -0.757756 -2.312836 -0.492475 17 6 0 -0.650656 1.265669 -0.793420 18 1 0 -0.757731 2.312926 -0.492363 19 1 0 -0.993386 1.229782 -1.842291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420452 0.000000 3 C 2.441026 1.397316 0.000000 4 C 2.796904 2.415550 1.400142 0.000000 5 C 2.415547 2.796907 2.430473 1.399418 0.000000 6 C 1.397314 2.441028 2.820316 2.430473 1.400142 7 H 3.430489 2.161312 1.088124 2.162697 3.416014 8 H 3.885823 3.401851 2.158047 1.089346 2.159051 9 H 3.401848 3.885827 3.414697 2.159051 1.089346 10 H 2.161311 3.430490 3.908341 3.416014 2.162696 11 S 2.589507 2.589534 3.751892 4.606657 4.606666 12 O 3.141296 3.141326 3.907142 4.510427 4.510451 13 O 3.836028 3.836043 5.054261 6.010189 6.010200 14 C 1.489309 2.411135 3.707555 4.241928 3.801542 15 H 2.176424 2.868876 4.230639 4.903618 4.539109 16 H 2.181263 3.365802 4.546290 4.831586 4.107421 17 C 2.411110 1.489299 2.570427 3.801549 4.241936 18 H 3.365791 2.181265 2.760950 4.107469 4.831638 19 H 2.868821 2.176422 3.310871 4.539124 4.903587 6 7 8 9 10 6 C 0.000000 7 H 3.908341 0.000000 8 H 3.414696 2.486804 0.000000 9 H 2.158046 4.311639 2.483050 0.000000 10 H 1.088124 4.996289 4.311638 2.486802 0.000000 11 S 3.751892 4.278145 5.568468 5.568491 4.278146 12 O 3.907156 4.409517 5.335566 5.335615 4.409544 13 O 5.054267 5.456963 6.970457 6.970482 5.456976 14 C 2.570422 4.556799 5.323696 4.696447 2.849145 15 H 3.310830 4.987301 5.985957 5.452013 3.547470 16 H 2.760918 5.473134 5.894807 4.823162 2.616029 17 C 3.707548 2.849154 4.696457 5.323711 4.556791 18 H 4.546315 2.616058 4.823217 5.894875 5.473158 19 H 4.230577 3.547552 5.452046 5.985921 4.987219 11 12 13 14 15 11 S 0.000000 12 O 1.448975 0.000000 13 O 1.444722 2.455839 0.000000 14 C 1.889257 2.826816 2.760985 0.000000 15 H 2.471434 3.701119 2.895678 1.104035 0.000000 16 H 2.570612 3.198004 3.255856 1.094924 1.746723 17 C 1.889343 2.826924 2.761030 2.531225 2.728418 18 H 2.570691 3.198149 3.255875 3.592722 3.798383 19 H 2.471489 3.701191 2.895718 2.728398 2.459411 16 17 18 19 16 H 0.000000 17 C 3.592734 0.000000 18 H 4.625762 1.094918 0.000000 19 H 3.798377 1.104030 1.746722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889740 0.7345918 0.6772109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1573829990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000225 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692569712128E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003525206 -0.000478758 0.008942881 2 6 -0.003527453 0.000475069 0.008945424 3 6 -0.001176375 0.000804859 -0.002140565 4 6 0.000587139 -0.000608778 -0.003376191 5 6 0.000586773 0.000609354 -0.003374118 6 6 -0.001175647 -0.000805523 -0.002138656 7 1 0.000049942 0.000066624 -0.000277981 8 1 0.000012844 0.000037426 -0.000310430 9 1 0.000012739 -0.000037313 -0.000310030 10 1 0.000049939 -0.000066663 -0.000277595 11 16 0.021111987 0.000013260 -0.030450878 12 8 0.004573746 0.000002703 -0.014657590 13 8 0.007405500 -0.000000102 -0.003787262 14 6 -0.011302293 0.006123990 0.017927388 15 1 0.000062987 -0.001374294 0.001053924 16 1 -0.001248189 0.000757101 0.002618431 17 6 -0.011312052 -0.006134848 0.017939230 18 1 -0.001248938 -0.000757938 0.002619286 19 1 0.000062559 0.001373827 0.001054732 ------------------------------------------------------------------- Cartesian Forces: Max 0.030450878 RMS 0.007131692 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001978778 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 = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 4.15208 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714805 -0.710564 -0.594459 2 6 0 0.714824 0.710647 -0.594386 3 6 0 1.822611 1.410841 -0.113591 4 6 0 2.909706 0.699223 0.411300 5 6 0 2.909712 -0.699313 0.411168 6 6 0 1.822600 -1.410842 -0.113810 7 1 0 1.821810 2.498824 -0.097621 8 1 0 3.751614 1.241728 0.839844 9 1 0 3.751634 -1.241893 0.839589 10 1 0 1.821792 -2.498826 -0.098013 11 16 0 -1.633099 -0.000007 0.193054 12 8 0 -1.375192 -0.000101 1.618442 13 8 0 -3.025005 0.000037 -0.193469 14 6 0 -0.659151 -1.261642 -0.779225 15 1 0 -0.993180 -1.243820 -1.832433 16 1 0 -0.768906 -2.306415 -0.466715 17 6 0 -0.659113 1.261748 -0.779160 18 1 0 -0.768888 2.306498 -0.466595 19 1 0 -0.993129 1.243969 -1.832369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421211 0.000000 3 C 2.441071 1.395933 0.000000 4 C 2.795826 2.414341 1.401316 0.000000 5 C 2.414338 2.795829 2.431031 1.398535 0.000000 6 C 1.395931 2.441073 2.821683 2.431031 1.401316 7 H 3.431104 2.160964 1.088100 2.163581 3.416208 8 H 3.884698 3.400170 2.158400 1.089390 2.158750 9 H 3.400167 3.884703 3.415652 2.158751 1.089390 10 H 2.160963 3.431105 3.909699 3.416207 2.163581 11 S 2.576378 2.576400 3.745192 4.601482 4.601493 12 O 3.125664 3.125690 3.900851 4.506285 4.506308 13 O 3.827783 3.827796 5.049369 6.006280 6.006291 14 C 1.491838 2.410787 3.707341 4.242532 3.803949 15 H 2.175811 2.875757 4.234422 4.903292 4.534622 16 H 2.182764 3.364583 4.545180 4.830834 4.109219 17 C 2.410763 1.491829 2.573745 3.803958 4.242540 18 H 3.364574 2.182767 2.764540 4.109269 4.830886 19 H 2.875702 2.175808 3.303096 4.534636 4.903261 6 7 8 9 10 6 C 0.000000 7 H 3.909699 0.000000 8 H 3.415652 2.486620 0.000000 9 H 2.158398 4.312255 2.483621 0.000000 10 H 1.088100 4.997650 4.312254 2.486618 0.000000 11 S 3.745194 4.273762 5.563756 5.563780 4.273768 12 O 3.900867 4.405714 5.332213 5.332261 4.405741 13 O 5.049376 5.453873 6.966499 6.966522 5.453886 14 C 2.573738 4.556407 5.323823 4.698507 2.854777 15 H 3.303056 4.994109 5.985991 5.445454 3.536569 16 H 2.764507 5.471596 5.893346 4.824409 2.623868 17 C 3.707334 2.854790 4.698520 5.323838 4.556398 18 H 4.545204 2.623899 4.824465 5.893413 5.471619 19 H 4.234360 3.536650 5.445487 5.985955 4.994026 11 12 13 14 15 11 S 0.000000 12 O 1.448533 0.000000 13 O 1.444576 2.450490 0.000000 14 C 1.866983 2.802322 2.744487 0.000000 15 H 2.461537 3.687995 2.891660 1.105053 0.000000 16 H 2.549832 3.167735 3.237957 1.096020 1.744877 17 C 1.867049 2.802414 2.744520 2.523389 2.738404 18 H 2.549894 3.167866 3.237966 3.583490 3.810588 19 H 2.461580 3.688059 2.891691 2.738383 2.487789 16 17 18 19 16 H 0.000000 17 C 3.583499 0.000000 18 H 4.612913 1.096016 0.000000 19 H 3.810580 1.105049 1.744876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063911 0.7372568 0.6782721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5340495197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723123490515E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003532208 -0.000428213 0.008528387 2 6 -0.003534478 0.000424508 0.008530988 3 6 -0.001062879 0.000769755 -0.001657759 4 6 0.000497658 -0.000410736 -0.003531770 5 6 0.000497411 0.000411407 -0.003529625 6 6 -0.001061881 -0.000770507 -0.001656038 7 1 0.000050331 0.000063918 -0.000284620 8 1 0.000053849 0.000020219 -0.000378139 9 1 0.000053755 -0.000020073 -0.000377721 10 1 0.000050374 -0.000063959 -0.000284281 11 16 0.015523201 0.000010738 -0.024784885 12 8 0.004941102 0.000002775 -0.012722385 13 8 0.006048308 0.000000180 -0.004743592 14 6 -0.008345140 0.002983835 0.015048876 15 1 0.000025499 -0.001392862 0.000994947 16 1 -0.000938035 0.000535753 0.002395737 17 6 -0.008353299 -0.002992772 0.015059611 18 1 -0.000938620 -0.000536435 0.002396530 19 1 0.000025053 0.001392471 0.000995737 ------------------------------------------------------------------- Cartesian Forces: Max 0.024784885 RMS 0.005829218 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350069 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39609 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711222 -0.710964 -0.585903 2 6 0 0.711239 0.711043 -0.585827 3 6 0 1.821572 1.411606 -0.115055 4 6 0 2.910219 0.698868 0.407580 5 6 0 2.910224 -0.698958 0.407450 6 6 0 1.821562 -1.411607 -0.115272 7 1 0 1.822429 2.499591 -0.101100 8 1 0 3.752558 1.241878 0.834749 9 1 0 3.752576 -1.242041 0.834499 10 1 0 1.822413 -2.499594 -0.101488 11 16 0 -1.628101 -0.000003 0.184480 12 8 0 -1.371277 -0.000099 1.609376 13 8 0 -3.020873 0.000037 -0.197508 14 6 0 -0.666394 -1.259986 -0.765011 15 1 0 -0.993027 -1.261061 -1.821480 16 1 0 -0.778503 -2.301401 -0.438630 17 6 0 -0.666364 1.260083 -0.764935 18 1 0 -0.778491 2.301476 -0.438501 19 1 0 -0.992982 1.261206 -1.821406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422007 0.000000 3 C 2.441286 1.394724 0.000000 4 C 2.794677 2.412990 1.402246 0.000000 5 C 2.412987 2.794680 2.431595 1.397825 0.000000 6 C 1.394722 2.441287 2.823213 2.431595 1.402246 7 H 3.431833 2.160696 1.088075 2.164404 3.416523 8 H 3.883499 3.398447 2.158620 1.089435 2.158461 9 H 3.398444 3.883504 3.416471 2.158461 1.089435 10 H 2.160695 3.431834 3.911224 3.416523 2.164404 11 S 2.563472 2.563488 3.739332 4.597232 4.597244 12 O 3.108276 3.108297 3.893694 4.501564 4.501586 13 O 3.819019 3.819029 5.044660 6.002695 6.002706 14 C 1.493764 2.411417 3.708075 4.243140 3.805472 15 H 2.175711 2.884536 4.239929 4.903606 4.529840 16 H 2.184139 3.363899 4.544394 4.829530 4.109791 17 C 2.411394 1.493758 2.575874 3.805482 4.243148 18 H 3.363891 2.184142 2.767095 4.109840 4.829581 19 H 2.884481 2.175707 3.294840 4.529854 4.903576 6 7 8 9 10 6 C 0.000000 7 H 3.911223 0.000000 8 H 3.416470 2.486574 0.000000 9 H 2.158619 4.312844 2.483919 0.000000 10 H 1.088075 4.999185 4.312842 2.486572 0.000000 11 S 3.739338 4.270326 5.560271 5.560295 4.270337 12 O 3.893711 4.401583 5.328812 5.328858 4.401612 13 O 5.044668 5.451114 6.963267 6.963291 5.451128 14 C 2.575864 4.557349 5.324067 4.699580 2.858505 15 H 3.294802 5.002899 5.986721 5.438321 3.524065 16 H 2.767062 5.470676 5.891251 4.824291 2.630154 17 C 3.708067 2.858522 4.699594 5.324082 4.557339 18 H 4.544418 2.630185 4.824346 5.891317 5.470699 19 H 4.239868 3.524144 5.438353 5.986685 5.002817 11 12 13 14 15 11 S 0.000000 12 O 1.447856 0.000000 13 O 1.444205 2.446629 0.000000 14 C 1.847693 2.778828 2.730071 0.000000 15 H 2.453051 3.674761 2.887873 1.105810 0.000000 16 H 2.531110 3.137149 3.222264 1.097105 1.743732 17 C 1.847741 2.778905 2.730092 2.520069 2.753027 18 H 2.531156 3.137266 3.222262 3.578154 3.827574 19 H 2.453081 3.674815 2.887895 2.753005 2.522266 16 17 18 19 16 H 0.000000 17 C 3.578159 0.000000 18 H 4.602877 1.097101 0.000000 19 H 3.827563 1.105809 1.743731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225785 0.7399386 0.6791411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8859442563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000160 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748478323857E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003347432 -0.000368183 0.007936085 2 6 -0.003349552 0.000364601 0.007938571 3 6 -0.000940227 0.000688820 -0.001179379 4 6 0.000493496 -0.000265261 -0.003618733 5 6 0.000493355 0.000266021 -0.003616582 6 6 -0.000939048 -0.000689637 -0.001177887 7 1 0.000047845 0.000056434 -0.000275241 8 1 0.000097273 0.000005709 -0.000441532 9 1 0.000097192 -0.000005534 -0.000441106 10 1 0.000047932 -0.000056477 -0.000274952 11 16 0.010251676 0.000007805 -0.019365238 12 8 0.005048808 0.000002728 -0.010558618 13 8 0.004589963 0.000000385 -0.005562676 14 6 -0.005696888 0.000278049 0.012272581 15 1 0.000035650 -0.001391840 0.000906233 16 1 -0.000630902 0.000341600 0.002134554 17 6 -0.005703080 -0.000284680 0.012281686 18 1 -0.000631307 -0.000342118 0.002135280 19 1 0.000035246 0.001391581 0.000906956 ------------------------------------------------------------------- Cartesian Forces: Max 0.019365238 RMS 0.004650824 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 = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842311 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.63994 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707215 -0.711366 -0.576386 2 6 0 0.707229 0.711441 -0.576308 3 6 0 1.820484 1.412409 -0.116243 4 6 0 2.910900 0.698589 0.403011 5 6 0 2.910905 -0.698678 0.402884 6 6 0 1.820475 -1.412411 -0.116459 7 1 0 1.823125 2.500396 -0.105021 8 1 0 3.754361 1.241878 0.827709 9 1 0 3.754379 -1.242038 0.827465 10 1 0 1.823110 -2.500400 -0.105406 11 16 0 -1.624365 0.000000 0.176504 12 8 0 -1.366592 -0.000096 1.600453 13 8 0 -3.017232 0.000038 -0.203071 14 6 0 -0.672144 -1.260914 -0.751085 15 1 0 -0.992482 -1.281646 -1.809738 16 1 0 -0.785810 -2.298080 -0.408626 17 6 0 -0.672120 1.261004 -0.750999 18 1 0 -0.785802 2.298148 -0.408486 19 1 0 -0.992442 1.281789 -1.809655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422806 0.000000 3 C 2.441622 1.393683 0.000000 4 C 2.793460 2.411513 1.402915 0.000000 5 C 2.411510 2.793463 2.432119 1.397267 0.000000 6 C 1.393681 2.441623 2.824821 2.432118 1.402915 7 H 3.432616 2.160485 1.088048 2.165146 3.416915 8 H 3.882234 3.396710 2.158706 1.089476 2.158159 9 H 3.396707 3.882239 3.417108 2.158160 1.089476 10 H 2.160484 3.432617 3.912825 3.416915 2.165146 11 S 2.551304 2.551315 3.734647 4.594341 4.594352 12 O 3.089533 3.089549 3.885830 4.496551 4.496573 13 O 3.810114 3.810120 5.040419 5.999838 5.999849 14 C 1.495044 2.413172 3.709835 4.243795 3.806047 15 H 2.176085 2.895300 4.247192 4.904486 4.524597 16 H 2.185162 3.363703 4.543786 4.827468 4.108812 17 C 2.413151 1.495039 2.576609 3.806059 4.243804 18 H 3.363698 2.185166 2.768152 4.108859 4.827518 19 H 2.895246 2.176081 3.285918 4.524610 4.904457 6 7 8 9 10 6 C 0.000000 7 H 3.912825 0.000000 8 H 3.417107 2.486670 0.000000 9 H 2.158704 4.313362 2.483916 0.000000 10 H 1.088048 5.000797 4.313361 2.486669 0.000000 11 S 3.734657 4.268071 5.558510 5.558534 4.268086 12 O 3.885849 4.397204 5.325768 5.325812 4.397235 13 O 5.040429 5.448896 6.961261 6.961284 5.448912 14 C 2.576597 4.559739 5.324519 4.699605 2.859987 15 H 3.285882 5.013736 5.988057 5.430386 3.509654 16 H 2.768121 5.470292 5.888377 4.822495 2.634263 17 C 3.709828 2.860005 4.699620 5.324534 4.559729 18 H 4.543811 2.634293 4.822548 5.888441 5.470315 19 H 4.247132 3.509730 5.430417 5.988023 5.013657 11 12 13 14 15 11 S 0.000000 12 O 1.447093 0.000000 13 O 1.443660 2.444854 0.000000 14 C 1.832225 2.757109 2.718410 0.000000 15 H 2.446845 3.662203 2.885083 1.106252 0.000000 16 H 2.515298 3.107159 3.209804 1.098141 1.743264 17 C 1.832257 2.757171 2.718420 2.521918 2.772838 18 H 2.515330 3.107262 3.209795 3.577319 3.849825 19 H 2.446863 3.662247 2.885095 2.772814 2.563435 16 17 18 19 16 H 0.000000 17 C 3.577321 0.000000 18 H 4.596228 1.098137 0.000000 19 H 3.849811 1.106251 1.743262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368926 0.7425171 0.6797293 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1944428164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769395831307E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002997249 -0.000302307 0.007185191 2 6 -0.002999055 0.000299015 0.007187370 3 6 -0.000792524 0.000572301 -0.000734126 4 6 0.000588672 -0.000165911 -0.003630432 5 6 0.000588595 0.000166737 -0.003628369 6 6 -0.000791303 -0.000573127 -0.000732877 7 1 0.000042557 0.000045308 -0.000245944 8 1 0.000139676 -0.000004772 -0.000493227 9 1 0.000139606 0.000004964 -0.000492812 10 1 0.000042675 -0.000045352 -0.000245707 11 16 0.005781073 0.000004919 -0.014644574 12 8 0.004812089 0.000002554 -0.008389678 13 8 0.003185802 0.000000487 -0.006149187 14 6 -0.003577646 -0.001660260 0.009845274 15 1 0.000072999 -0.001348588 0.000806602 16 1 -0.000363306 0.000197349 0.001851061 17 6 -0.003581812 0.001655917 0.009852488 18 1 -0.000363533 -0.000197726 0.001851718 19 1 0.000072685 0.001348493 0.000807228 ------------------------------------------------------------------- Cartesian Forces: Max 0.014644574 RMS 0.003696471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003449099 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 = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 4.88370 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703022 -0.711744 -0.566184 2 6 0 0.703034 0.711815 -0.566102 3 6 0 1.819427 1.413186 -0.117045 4 6 0 2.911935 0.698374 0.397564 5 6 0 2.911939 -0.698462 0.397440 6 6 0 1.819421 -1.413189 -0.117259 7 1 0 1.823849 2.501167 -0.109018 8 1 0 3.757269 1.241746 0.818507 9 1 0 3.757285 -1.241903 0.818271 10 1 0 1.823837 -2.501172 -0.109398 11 16 0 -1.622105 0.000002 0.169337 12 8 0 -1.361459 -0.000093 1.592084 13 8 0 -3.014339 0.000038 -0.210243 14 6 0 -0.676316 -1.264239 -0.737666 15 1 0 -0.991147 -1.305083 -1.797520 16 1 0 -0.790427 -2.296389 -0.377616 17 6 0 -0.676297 1.264325 -0.737571 18 1 0 -0.790422 2.296452 -0.377465 19 1 0 -0.991112 1.305226 -1.797427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423559 0.000000 3 C 2.442010 1.392806 0.000000 4 C 2.792228 2.409995 1.403335 0.000000 5 C 2.409992 2.792232 2.432556 1.396836 0.000000 6 C 1.392804 2.442012 2.826374 2.432556 1.403334 7 H 3.433374 2.160309 1.088020 2.165783 3.417318 8 H 3.880969 3.395044 2.158676 1.089512 2.157843 9 H 3.395041 3.880973 3.417544 2.157843 1.089512 10 H 2.160307 3.433374 3.914367 3.417318 2.165783 11 S 2.540431 2.540437 3.731387 4.593182 4.593195 12 O 3.070285 3.070295 3.877695 4.491840 4.491862 13 O 3.801592 3.801595 5.036960 5.998151 5.998163 14 C 1.495738 2.415953 3.712480 4.244543 3.805805 15 H 2.176798 2.907665 4.255856 4.905739 4.518841 16 H 2.185646 3.363814 4.543147 4.824624 4.106288 17 C 2.415935 1.495735 2.576015 3.805817 4.244552 18 H 3.363812 2.185651 2.767543 4.106333 4.824672 19 H 2.907614 2.176793 3.276350 4.518852 4.905712 6 7 8 9 10 6 C 0.000000 7 H 3.914367 0.000000 8 H 3.417542 2.486877 0.000000 9 H 2.158674 4.313770 2.483649 0.000000 10 H 1.088020 5.002339 4.313769 2.486876 0.000000 11 S 3.731399 4.267073 5.558868 5.558892 4.267092 12 O 3.877717 4.392749 5.323717 5.323760 4.392783 13 O 5.036972 5.447381 6.960951 6.960974 5.447400 14 C 2.576004 4.563366 5.325253 4.698751 2.859281 15 H 3.276317 5.026210 5.989774 5.421620 3.493496 16 H 2.767514 5.470204 5.884782 4.819105 2.635953 17 C 3.712475 2.859299 4.698766 5.325268 4.563358 18 H 4.543173 2.635980 4.819154 5.884843 5.470228 19 H 4.255800 3.493567 5.421648 5.989743 5.026135 11 12 13 14 15 11 S 0.000000 12 O 1.446425 0.000000 13 O 1.443051 2.445484 0.000000 14 C 1.820845 2.737740 2.709783 0.000000 15 H 2.443334 3.650964 2.883764 1.106379 0.000000 16 H 2.502850 3.078761 3.201153 1.099087 1.743302 17 C 1.820864 2.737789 2.709785 2.528564 2.797227 18 H 2.502872 3.078851 3.201138 3.580682 3.876584 19 H 2.443342 3.651000 2.883768 2.797202 2.610309 16 17 18 19 16 H 0.000000 17 C 3.580681 0.000000 18 H 4.592841 1.099085 0.000000 19 H 3.876567 1.106380 1.743301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490075 0.7448360 0.6799644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4453868652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000016 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786819318821E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.87D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002539010 -0.000236206 0.006340125 2 6 -0.002540400 0.000233344 0.006341849 3 6 -0.000613173 0.000438480 -0.000354046 4 6 0.000773184 -0.000102592 -0.003574844 5 6 0.000773117 0.000103448 -0.003572973 6 6 -0.000612076 -0.000439249 -0.000353020 7 1 0.000035275 0.000032894 -0.000197855 8 1 0.000176357 -0.000010725 -0.000526697 9 1 0.000176296 0.000010919 -0.000526312 10 1 0.000035405 -0.000032935 -0.000197668 11 16 0.002437581 0.000002597 -0.010906012 12 8 0.004199019 0.000002275 -0.006455174 13 8 0.002002236 0.000000481 -0.006439070 14 6 -0.002095939 -0.002683282 0.007925519 15 1 0.000112389 -0.001250989 0.000711861 16 1 -0.000166984 0.000112007 0.001570195 17 6 -0.002098389 0.002680774 0.007930953 18 1 -0.000167066 -0.000112287 0.001570784 19 1 0.000112180 0.001251044 0.000712389 ------------------------------------------------------------------- Cartesian Forces: Max 0.010906012 RMS 0.002991242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196437 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 = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 5.12753 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698921 -0.712078 -0.555641 2 6 0 0.698931 0.712144 -0.555557 3 6 0 1.818521 1.413869 -0.117392 4 6 0 2.913544 0.698207 0.391264 5 6 0 2.913549 -0.698293 0.391143 6 6 0 1.818516 -1.413873 -0.117605 7 1 0 1.824547 2.501834 -0.112581 8 1 0 3.761443 1.241532 0.807156 9 1 0 3.761458 -1.241685 0.806927 10 1 0 1.824537 -2.501840 -0.112958 11 16 0 -1.621284 0.000003 0.163031 12 8 0 -1.356442 -0.000091 1.584534 13 8 0 -3.012294 0.000039 -0.218912 14 6 0 -0.679130 -1.269245 -0.724768 15 1 0 -0.988908 -1.330219 -1.785025 16 1 0 -0.792614 -2.295848 -0.346555 17 6 0 -0.679114 1.269328 -0.724664 18 1 0 -0.792610 2.295905 -0.346392 19 1 0 -0.988876 1.330363 -1.784923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424222 0.000000 3 C 2.442379 1.392081 0.000000 4 C 2.791073 2.408563 1.403559 0.000000 5 C 2.408561 2.791076 2.432883 1.396500 0.000000 6 C 1.392080 2.442381 2.827742 2.432882 1.403558 7 H 3.434031 2.160146 1.087993 2.166298 3.417672 8 H 3.879800 3.393556 2.158572 1.089542 2.157525 9 H 3.393554 3.879805 3.417797 2.157525 1.089542 10 H 2.160145 3.434032 3.915715 3.417671 2.166298 11 S 2.531186 2.531188 3.729600 4.593936 4.593948 12 O 3.051523 3.051528 3.869913 4.488240 4.488262 13 O 3.793891 3.793891 5.034480 5.997942 5.997953 14 C 1.496015 2.419418 3.715678 4.245433 3.805073 15 H 2.177670 2.920896 4.265287 4.907125 4.512672 16 H 2.185571 3.363986 4.542306 4.821240 4.102685 17 C 2.419404 1.496014 2.574461 3.805084 4.245442 18 H 3.363988 2.185576 2.765581 4.102725 4.821286 19 H 2.920849 2.177666 3.266361 4.512682 4.907100 6 7 8 9 10 6 C 0.000000 7 H 3.915715 0.000000 8 H 3.417795 2.487136 0.000000 9 H 2.158571 4.314054 2.483217 0.000000 10 H 1.087993 5.003674 4.314053 2.487135 0.000000 11 S 3.729615 4.267186 5.561479 5.561502 4.267208 12 O 3.869938 4.388453 5.323410 5.323451 4.388491 13 O 5.034495 5.446587 6.962588 6.962609 5.446609 14 C 2.574451 4.567736 5.326301 4.697410 2.856911 15 H 3.266331 5.039566 5.991589 5.412211 3.476201 16 H 2.765556 5.470104 5.880778 4.814702 2.635617 17 C 3.715675 2.856927 4.697424 5.326315 4.567729 18 H 4.542332 2.635637 4.814746 5.880835 5.470128 19 H 4.265236 3.476265 5.412236 5.991560 5.039498 11 12 13 14 15 11 S 0.000000 12 O 1.445964 0.000000 13 O 1.442494 2.448318 0.000000 14 C 1.812963 2.720732 2.703817 0.000000 15 H 2.442195 3.641189 2.883815 1.106267 0.000000 16 H 2.493452 3.052459 3.195992 1.099926 1.743608 17 C 1.812974 2.720770 2.703813 2.538573 2.824532 18 H 2.493468 3.052536 3.195974 3.586969 3.906018 19 H 2.442197 3.641216 2.883812 2.824507 2.660582 16 17 18 19 16 H 0.000000 17 C 3.586966 0.000000 18 H 4.591754 1.099924 0.000000 19 H 3.906000 1.106268 1.743607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591994 0.7467628 0.6798182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6368465809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801544743194E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042888 -0.000177488 0.005487465 2 6 -0.002043851 0.000175130 0.005488687 3 6 -0.000409363 0.000307194 -0.000059152 4 6 0.001010693 -0.000064131 -0.003472972 5 6 0.001010589 0.000064975 -0.003471368 6 6 -0.000408509 -0.000307851 -0.000058304 7 1 0.000027860 0.000021675 -0.000138542 8 1 0.000203828 -0.000012867 -0.000540140 9 1 0.000203774 0.000013047 -0.000539806 10 1 0.000027978 -0.000021711 -0.000138395 11 16 0.000216430 0.000001081 -0.008126767 12 8 0.003260051 0.000001933 -0.004876317 13 8 0.001129186 0.000000392 -0.006439146 14 6 -0.001180472 -0.002929041 0.006498222 15 1 0.000137191 -0.001106865 0.000628788 16 1 -0.000048936 0.000075181 0.001312884 17 6 -0.001181712 0.002927733 0.006502230 18 1 -0.000048922 -0.000075409 0.001313401 19 1 0.000137072 0.001107021 0.000629233 ------------------------------------------------------------------- Cartesian Forces: Max 0.008126767 RMS 0.002479665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005018069 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.37149 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695137 -0.712359 -0.545004 2 6 0 0.695145 0.712420 -0.544918 3 6 0 1.817894 1.414416 -0.117279 4 6 0 2.915945 0.698072 0.384118 5 6 0 2.915949 -0.698156 0.384000 6 6 0 1.817890 -1.414421 -0.117490 7 1 0 1.825198 2.502360 -0.115253 8 1 0 3.766970 1.241295 0.793769 9 1 0 3.766983 -1.241444 0.793547 10 1 0 1.825191 -2.502366 -0.115626 11 16 0 -1.621700 0.000003 0.157510 12 8 0 -1.352228 -0.000088 1.577886 13 8 0 -3.011021 0.000039 -0.228888 14 6 0 -0.680954 -1.275059 -0.712225 15 1 0 -0.985897 -1.355765 -1.772306 16 1 0 -0.793082 -2.295817 -0.316063 17 6 0 -0.680940 1.275139 -0.712114 18 1 0 -0.793077 2.295870 -0.315888 19 1 0 -0.985868 1.355915 -1.772195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442683 1.391487 0.000000 4 C 2.790083 2.407335 1.403661 0.000000 5 C 2.407333 2.790086 2.433098 1.396228 0.000000 6 C 1.391486 2.442684 2.828837 2.433097 1.403660 7 H 3.434551 2.159980 1.087971 2.166692 3.417937 8 H 3.878818 3.392329 2.158443 1.089564 2.157224 9 H 3.392327 3.878822 3.417915 2.157225 1.089564 10 H 2.159979 3.434551 3.916788 3.417936 2.166692 11 S 2.523632 2.523631 3.729192 4.596615 4.596627 12 O 3.034089 3.034090 3.863169 4.486626 4.486647 13 O 3.787222 3.787220 5.033025 5.999329 5.999341 14 C 1.496069 2.423162 3.719069 4.246515 3.804239 15 H 2.178559 2.934242 4.274840 4.908440 4.506274 16 H 2.185074 3.364028 4.541204 4.817728 4.098722 17 C 2.423151 1.496067 2.572430 3.804249 4.246524 18 H 3.364032 2.185079 2.762892 4.098757 4.817770 19 H 2.934201 2.178555 3.256263 4.506283 4.908417 6 7 8 9 10 6 C 0.000000 7 H 3.916788 0.000000 8 H 3.417914 2.487384 0.000000 9 H 2.158442 4.314222 2.482739 0.000000 10 H 1.087971 5.004725 4.314221 2.487384 0.000000 11 S 3.729209 4.268172 5.566272 5.566295 4.268197 12 O 3.863197 4.384632 5.325604 5.325643 4.384674 13 O 5.033040 5.446424 6.966183 6.966204 5.446449 14 C 2.572422 4.572315 5.327671 4.696022 2.853589 15 H 3.256237 5.053040 5.993263 5.402457 3.458539 16 H 2.762873 5.469754 5.876815 4.810107 2.634044 17 C 3.719067 2.853601 4.696033 5.327684 4.572311 18 H 4.541230 2.634057 4.810144 5.876868 5.469780 19 H 4.274795 3.458596 5.402479 5.993238 5.052979 11 12 13 14 15 11 S 0.000000 12 O 1.445712 0.000000 13 O 1.442053 2.452760 0.000000 14 C 1.807547 2.705692 2.699760 0.000000 15 H 2.442651 3.632609 2.884696 1.106018 0.000000 16 H 2.486297 3.028211 3.193401 1.100665 1.743995 17 C 1.807552 2.705722 2.699753 2.550198 2.852834 18 H 2.486307 3.028276 3.193381 3.594605 3.936086 19 H 2.442650 3.632631 2.884690 2.852811 2.711680 16 17 18 19 16 H 0.000000 17 C 3.594601 0.000000 18 H 4.591687 1.100664 0.000000 19 H 3.936068 1.106019 1.743993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681217 0.7482137 0.6792945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7760108044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814103473043E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565062 -0.000131254 0.004698320 2 6 -0.001565660 0.000129402 0.004699105 3 6 -0.000196906 0.000192449 0.000147929 4 6 0.001254656 -0.000041165 -0.003347093 5 6 0.001254501 0.000041954 -0.003345789 6 6 -0.000196348 -0.000192968 0.000148661 7 1 0.000022542 0.000012905 -0.000078761 8 1 0.000221186 -0.000012646 -0.000536933 9 1 0.000221137 0.000012802 -0.000536659 10 1 0.000022631 -0.000012936 -0.000078642 11 16 -0.001124337 0.000000279 -0.006089227 12 8 0.002102631 0.000001569 -0.003628137 13 8 0.000555223 0.000000261 -0.006214803 14 6 -0.000656032 -0.002692783 0.005435606 15 1 0.000144940 -0.000937798 0.000556115 16 1 0.000008251 0.000067022 0.001087397 17 6 -0.000656549 0.002692136 0.005438579 18 1 0.000008315 -0.000067224 0.001087839 19 1 0.000144883 0.000937996 0.000556494 ------------------------------------------------------------------- Cartesian Forces: Max 0.006214803 RMS 0.002092852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61553 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691829 -0.712589 -0.534395 2 6 0 0.691836 0.712647 -0.534308 3 6 0 1.817667 1.414809 -0.116747 4 6 0 2.919310 0.697956 0.376099 5 6 0 2.919314 -0.698038 0.375984 6 6 0 1.817665 -1.414815 -0.116956 7 1 0 1.825846 2.502734 -0.116747 8 1 0 3.773885 1.241083 0.778464 9 1 0 3.773896 -1.241227 0.778249 10 1 0 1.825841 -2.502740 -0.117117 11 16 0 -1.623116 0.000003 0.152683 12 8 0 -1.349542 -0.000085 1.572175 13 8 0 -3.010362 0.000040 -0.239977 14 6 0 -0.682105 -1.280963 -0.699882 15 1 0 -0.982323 -1.380613 -1.759387 16 1 0 -0.792558 -2.295781 -0.286545 17 6 0 -0.682092 1.281042 -0.699765 18 1 0 -0.792551 2.295830 -0.286357 19 1 0 -0.982296 1.380769 -1.759267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425236 0.000000 3 C 2.442901 1.391001 0.000000 4 C 2.789320 2.406386 1.403706 0.000000 5 C 2.406385 2.789322 2.433214 1.395994 0.000000 6 C 1.391001 2.442902 2.829624 2.433213 1.403705 7 H 3.434928 2.159803 1.087956 2.166975 3.418098 8 H 3.878079 3.391406 2.158325 1.089579 2.156959 9 H 3.391405 3.878082 3.417949 2.156959 1.089579 10 H 2.159802 3.434928 3.917558 3.418098 2.166975 11 S 2.517705 2.517701 3.730048 4.601161 4.601173 12 O 3.018691 3.018689 3.858186 4.487868 4.487888 13 O 3.781632 3.781628 5.032556 6.002303 6.002314 14 C 1.496038 2.426852 3.722377 4.247828 3.803618 15 H 2.179369 2.947095 4.283993 4.909530 4.499832 16 H 2.184338 3.363845 4.539888 4.814511 4.095085 17 C 2.426844 1.496037 2.570331 3.803625 4.247836 18 H 3.363851 2.184343 2.760110 4.095114 4.814549 19 H 2.947059 2.179365 3.246356 4.499839 4.909511 6 7 8 9 10 6 C 0.000000 7 H 3.917558 0.000000 8 H 3.417948 2.487573 0.000000 9 H 2.158325 4.314297 2.482310 0.000000 10 H 1.087956 5.005474 4.314296 2.487573 0.000000 11 S 3.730066 4.269847 5.573105 5.573125 4.269874 12 O 3.858215 4.381741 5.331039 5.331076 4.381786 13 O 5.032573 5.446795 6.971615 6.971634 5.446821 14 C 2.570325 4.576705 5.329359 4.694934 2.849939 15 H 3.246334 5.066011 5.994622 5.392648 3.441221 16 H 2.760095 5.469060 5.873334 4.806077 2.632024 17 C 3.722378 2.849947 4.694942 5.329371 4.576703 18 H 4.539913 2.632030 4.806108 5.873380 5.469085 19 H 4.283954 3.441270 5.392666 5.994599 5.065959 11 12 13 14 15 11 S 0.000000 12 O 1.445613 0.000000 13 O 1.441747 2.458091 0.000000 14 C 1.803675 2.692278 2.696898 0.000000 15 H 2.443918 3.624915 2.885785 1.105718 0.000000 16 H 2.480600 3.005876 3.192431 1.101319 1.744364 17 C 1.803678 2.692301 2.696889 2.562004 2.880511 18 H 2.480607 3.005928 3.192411 3.602311 3.965106 19 H 2.443915 3.624932 2.885777 2.880491 2.761383 16 17 18 19 16 H 0.000000 17 C 3.602307 0.000000 18 H 4.591611 1.101318 0.000000 19 H 3.965090 1.105719 1.744363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763785 0.7491344 0.6784047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8708536371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824865922497E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.36D-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 -0.001139085 -0.000097578 0.004013424 2 6 -0.001139414 0.000096178 0.004013893 3 6 0.000007819 0.000101153 0.000275382 4 6 0.001465605 -0.000027088 -0.003212404 5 6 0.001465403 0.000027796 -0.003211366 6 6 0.000008098 -0.000101540 0.000276047 7 1 0.000020868 0.000006573 -0.000027964 8 1 0.000229352 -0.000011494 -0.000522787 9 1 0.000229308 0.000011616 -0.000522569 10 1 0.000020923 -0.000006598 -0.000027860 11 16 -0.001867044 -0.000000055 -0.004563581 12 8 0.000851194 0.000001218 -0.002627125 13 8 0.000215310 0.000000127 -0.005851309 14 6 -0.000354720 -0.002247482 0.004609190 15 1 0.000141219 -0.000766501 0.000489766 16 1 0.000029378 0.000069524 0.000893687 17 6 -0.000354867 0.002247160 0.004611434 18 1 0.000029458 -0.000069707 0.000894054 19 1 0.000141197 0.000766697 0.000490088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851309 RMS 0.001791695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006349471 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.85955 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689106 -0.712776 -0.523883 2 6 0 0.689112 0.712830 -0.523794 3 6 0 1.817948 1.415050 -0.115875 4 6 0 2.923726 0.697851 0.367202 5 6 0 2.923730 -0.697931 0.367089 6 6 0 1.817946 -1.415058 -0.116082 7 1 0 1.826594 2.502966 -0.117009 8 1 0 3.782152 1.240922 0.761388 9 1 0 3.782162 -1.241062 0.761180 10 1 0 1.826590 -2.502974 -0.117376 11 16 0 -1.625323 0.000003 0.148518 12 8 0 -1.349084 -0.000083 1.567484 13 8 0 -3.010138 0.000040 -0.251965 14 6 0 -0.682769 -1.286476 -0.687707 15 1 0 -0.978352 -1.403861 -1.746393 16 1 0 -0.791558 -2.295459 -0.258417 17 6 0 -0.682755 1.286554 -0.687584 18 1 0 -0.791548 2.295503 -0.258217 19 1 0 -0.978326 1.404023 -1.746265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425607 0.000000 3 C 2.443031 1.390605 0.000000 4 C 2.788804 2.405743 1.403739 0.000000 5 C 2.405742 2.788806 2.433249 1.395782 0.000000 6 C 1.390605 2.443032 2.830109 2.433249 1.403739 7 H 3.435175 2.159613 1.087951 2.167164 3.418158 8 H 3.877601 3.390792 2.158242 1.089589 2.156737 9 H 3.390791 3.877604 3.417937 2.156737 1.089589 10 H 2.159612 3.435175 3.918034 3.418158 2.167164 11 S 2.513316 2.513311 3.732074 4.607457 4.607468 12 O 3.005988 3.005983 3.855696 4.492739 4.492758 13 O 3.777095 3.777090 5.033009 6.006750 6.006760 14 C 1.495998 2.430257 3.725429 4.249375 3.803394 15 H 2.180033 2.958980 4.292335 4.910264 4.493483 16 H 2.183511 3.363423 4.538471 4.811927 4.092275 17 C 2.430251 1.495997 2.568439 3.803400 4.249382 18 H 3.363430 2.183515 2.757703 4.092298 4.811959 19 H 2.958950 2.180030 3.236887 4.493488 4.910246 6 7 8 9 10 6 C 0.000000 7 H 3.918034 0.000000 8 H 3.417937 2.487679 0.000000 9 H 2.158242 4.314303 2.481984 0.000000 10 H 1.087951 5.005940 4.314303 2.487679 0.000000 11 S 3.732092 4.272126 5.581780 5.581799 4.272153 12 O 3.855727 4.380377 5.340362 5.340397 4.380425 13 O 5.033026 5.447644 6.978672 6.978691 5.447671 14 C 2.568436 4.580662 5.331335 4.694352 2.846406 15 H 3.236869 5.077983 5.995518 5.383021 3.424828 16 H 2.757693 5.468053 5.870674 4.803149 2.630143 17 C 3.725430 2.846410 4.694358 5.331345 4.580663 18 H 4.538494 2.630142 4.803173 5.870714 5.468077 19 H 4.292301 3.424869 5.383036 5.995498 5.077938 11 12 13 14 15 11 S 0.000000 12 O 1.445604 0.000000 13 O 1.441561 2.463634 0.000000 14 C 1.800752 2.680423 2.694743 0.000000 15 H 2.445423 3.617985 2.886590 1.105425 0.000000 16 H 2.475865 2.985549 3.192406 1.101895 1.744681 17 C 1.800753 2.680440 2.694734 2.573029 2.906335 18 H 2.475870 2.985590 3.192386 3.609275 3.991849 19 H 2.445420 3.617998 2.886583 2.906317 2.807883 16 17 18 19 16 H 0.000000 17 C 3.609271 0.000000 18 H 4.590962 1.101894 0.000000 19 H 3.991834 1.105426 1.744680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3843030 0.7494870 0.6771636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9261000009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834159508477E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780413 -0.000073392 0.003447470 2 6 -0.000780567 0.000072379 0.003447729 3 6 0.000192172 0.000034946 0.000335608 4 6 0.001619647 -0.000017685 -0.003076614 5 6 0.001619412 0.000018288 -0.003075810 6 6 0.000192227 -0.000035228 0.000336229 7 1 0.000023102 0.000002132 0.000008422 8 1 0.000229996 -0.000010341 -0.000502876 9 1 0.000229958 0.000010442 -0.000502710 10 1 0.000023125 -0.000002151 0.000008515 11 16 -0.002234003 -0.000000137 -0.003389661 12 8 -0.000375157 0.000000895 -0.001808291 13 8 0.000039094 0.000000018 -0.005428296 14 6 -0.000165374 -0.001769343 0.003941434 15 1 0.000132273 -0.000609698 0.000427163 16 1 0.000033761 0.000071414 0.000730407 17 6 -0.000165356 0.001769169 0.003943150 18 1 0.000033835 -0.000071574 0.000730699 19 1 0.000132266 0.000609867 0.000427433 ------------------------------------------------------------------- Cartesian Forces: Max 0.005428296 RMS 0.001561992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006622273 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.10352 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687035 -0.712924 -0.513538 2 6 0 0.687041 0.712975 -0.513449 3 6 0 1.818804 1.415161 -0.114784 4 6 0 2.929155 0.697754 0.357501 5 6 0 2.929158 -0.697833 0.357391 6 6 0 1.818802 -1.415170 -0.114990 7 1 0 1.827575 2.503080 -0.116221 8 1 0 3.791613 1.240820 0.742806 9 1 0 3.791621 -1.240956 0.742603 10 1 0 1.827571 -2.503089 -0.116585 11 16 0 -1.628126 0.000003 0.145025 12 8 0 -1.351390 -0.000081 1.563930 13 8 0 -3.010176 0.000040 -0.264600 14 6 0 -0.683020 -1.291318 -0.675795 15 1 0 -0.974097 -1.424812 -1.733559 16 1 0 -0.790364 -2.294778 -0.232157 17 6 0 -0.683007 1.291396 -0.675667 18 1 0 -0.790352 2.294819 -0.231947 19 1 0 -0.974072 1.424980 -1.733424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425899 0.000000 3 C 2.443083 1.390283 0.000000 4 C 2.788516 2.405382 1.403782 0.000000 5 C 2.405381 2.788517 2.433224 1.395587 0.000000 6 C 1.390283 2.443083 2.830331 2.433224 1.403782 7 H 3.435313 2.159418 1.087955 2.167278 3.418134 8 H 3.877360 3.390452 2.158200 1.089593 2.156560 9 H 3.390451 3.877361 3.417905 2.156560 1.089593 10 H 2.159418 3.435313 3.918260 3.418134 2.167278 11 S 2.510367 2.510362 3.735171 4.615281 4.615291 12 O 2.996531 2.996524 3.856310 4.501724 4.501743 13 O 3.773547 3.773541 5.034289 6.012443 6.012452 14 C 1.495968 2.433231 3.728122 4.251108 3.803620 15 H 2.180504 2.969542 4.299556 4.910519 4.487312 16 H 2.182693 3.362801 4.537090 4.810173 4.090555 17 C 2.433228 1.495967 2.566898 3.803624 4.251114 18 H 3.362808 2.182696 2.755943 4.090574 4.810201 19 H 2.969517 2.180501 3.228041 4.487316 4.910503 6 7 8 9 10 6 C 0.000000 7 H 3.918260 0.000000 8 H 3.417905 2.487704 0.000000 9 H 2.158200 4.314263 2.481776 0.000000 10 H 1.087955 5.006169 4.314263 2.487704 0.000000 11 S 3.735189 4.274988 5.592007 5.592024 4.275015 12 O 3.856341 4.381158 5.353930 5.353962 4.381207 13 O 5.034305 5.448951 6.987040 6.987057 5.448978 14 C 2.566897 4.584067 5.333525 4.694337 2.843268 15 H 3.228026 5.088565 5.995829 5.373756 3.409785 16 H 2.755937 5.466854 5.869030 4.801591 2.628752 17 C 3.728124 2.843270 4.694342 5.333534 4.584069 18 H 4.537111 2.628746 4.801609 5.869065 5.466877 19 H 4.299527 3.409820 5.373767 5.995811 5.088526 11 12 13 14 15 11 S 0.000000 12 O 1.445640 0.000000 13 O 1.441476 2.468824 0.000000 14 C 1.798467 2.670277 2.693017 0.000000 15 H 2.446821 3.611875 2.886808 1.105175 0.000000 16 H 2.471869 2.967543 3.192931 1.102393 1.744938 17 C 1.798466 2.670289 2.693008 2.582714 2.929446 18 H 2.471872 2.967575 3.192913 3.615093 4.015502 19 H 2.446818 3.611885 2.886801 2.929431 2.849793 16 17 18 19 16 H 0.000000 17 C 3.615089 0.000000 18 H 4.589597 1.102392 0.000000 19 H 4.015490 1.105176 1.744937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919600 0.7492626 0.6756013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9442128818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842310205563E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492648 -0.000055333 0.002997032 2 6 -0.000492697 0.000054617 0.002997167 3 6 0.000348123 -0.000008286 0.000343049 4 6 0.001710075 -0.000010597 -0.002943255 5 6 0.001709837 0.000011097 -0.002942624 6 6 0.000348024 0.000008092 0.000343635 7 1 0.000028281 -0.000000932 0.000029588 8 1 0.000225080 -0.000009544 -0.000480553 9 1 0.000225045 0.000009624 -0.000480425 10 1 0.000028278 0.000000917 0.000029677 11 16 -0.002376440 -0.000000136 -0.002475487 12 8 -0.001476047 0.000000622 -0.001143424 13 8 -0.000029734 -0.000000051 -0.005009073 14 6 -0.000031915 -0.001345231 0.003400535 15 1 0.000121987 -0.000476928 0.000368762 16 1 0.000032272 0.000068498 0.000597166 17 6 -0.000031842 0.001345139 0.003401858 18 1 0.000032335 -0.000068631 0.000597393 19 1 0.000121987 0.000477063 0.000368980 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009073 RMS 0.001397140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006476908 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 6.34746 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685629 -0.713034 -0.503450 2 6 0 0.685635 0.713083 -0.503360 3 6 0 1.820247 1.415173 -0.113620 4 6 0 2.935422 0.697666 0.347173 5 6 0 2.935424 -0.697743 0.347065 6 6 0 1.820245 -1.415182 -0.113824 7 1 0 1.828906 2.503104 -0.114734 8 1 0 3.801971 1.240770 0.723132 9 1 0 3.801977 -1.240903 0.722934 10 1 0 1.828902 -2.503113 -0.115094 11 16 0 -1.631339 0.000003 0.142219 12 8 0 -1.356665 -0.000080 1.561573 13 8 0 -3.010318 0.000040 -0.277598 14 6 0 -0.682894 -1.295374 -0.664286 15 1 0 -0.969653 -1.443066 -1.721145 16 1 0 -0.789103 -2.293797 -0.208144 17 6 0 -0.682881 1.295451 -0.664153 18 1 0 -0.789088 2.293834 -0.207924 19 1 0 -0.969628 1.443240 -1.721003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426117 0.000000 3 C 2.443070 1.390027 0.000000 4 C 2.788405 2.405242 1.403838 0.000000 5 C 2.405242 2.788406 2.433160 1.395410 0.000000 6 C 1.390027 2.443070 2.830356 2.433160 1.403838 7 H 3.435364 2.159231 1.087966 2.167335 3.418050 8 H 3.877299 3.390323 2.158194 1.089594 2.156424 9 H 3.390323 3.877299 3.417868 2.156424 1.089594 10 H 2.159231 3.435364 3.918296 3.418050 2.167335 11 S 2.508715 2.508709 3.739199 4.624289 4.624299 12 O 2.990583 2.990575 3.860309 4.514824 4.514842 13 O 3.770876 3.770870 5.036254 6.019040 6.019049 14 C 1.495942 2.435707 3.730418 4.252937 3.804237 15 H 2.180754 2.978583 4.305487 4.910223 4.481365 16 H 2.181937 3.362042 4.535869 4.809295 4.089957 17 C 2.435704 1.495942 2.565749 3.804240 4.252942 18 H 3.362050 2.181941 2.754917 4.089971 4.809318 19 H 2.978562 2.180752 3.219918 4.481367 4.910209 6 7 8 9 10 6 C 0.000000 7 H 3.918296 0.000000 8 H 3.417868 2.487668 0.000000 9 H 2.158194 4.314196 2.481673 0.000000 10 H 1.087966 5.006217 4.314196 2.487668 0.000000 11 S 3.739216 4.278415 5.603376 5.603392 4.278442 12 O 3.860340 4.384495 5.371613 5.371643 4.384544 13 O 5.036269 5.450683 6.996296 6.996311 5.450709 14 C 2.565749 4.586893 5.335820 4.694829 2.840663 15 H 3.219905 5.097524 5.995488 5.364965 3.396323 16 H 2.754915 5.465616 5.868424 4.801407 2.628007 17 C 3.730420 2.840662 4.694832 5.335827 4.586895 18 H 4.535887 2.627998 4.801420 5.868453 5.465637 19 H 4.305461 3.396352 5.364974 5.995471 5.097491 11 12 13 14 15 11 S 0.000000 12 O 1.445688 0.000000 13 O 1.441468 2.473281 0.000000 14 C 1.796663 2.661992 2.691565 0.000000 15 H 2.447939 3.606692 2.886294 1.104987 0.000000 16 H 2.468529 2.952146 3.193792 1.102812 1.745140 17 C 1.796662 2.662000 2.691557 2.590825 2.949398 18 H 2.468531 2.952170 3.193776 3.619662 4.035699 19 H 2.447936 3.606699 2.886289 2.949385 2.886307 16 17 18 19 16 H 0.000000 17 C 3.619659 0.000000 18 H 4.587631 1.102812 0.000000 19 H 4.035688 1.104987 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992632 0.7485007 0.6737735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9281667887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849626571463E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271812 -0.000041243 0.002647246 2 6 -0.000271804 0.000040750 0.002647323 3 6 0.000471806 -0.000033292 0.000313641 4 6 0.001744037 -0.000004972 -0.002814455 5 6 0.001743804 0.000005384 -0.002813944 6 6 0.000471618 0.000033161 0.000314195 7 1 0.000034820 -0.000002920 0.000038192 8 1 0.000216701 -0.000009021 -0.000457564 9 1 0.000216668 0.000009084 -0.000457462 10 1 0.000034799 0.000002908 0.000038275 11 16 -0.002392528 -0.000000098 -0.001768636 12 8 -0.002384834 0.000000400 -0.000623182 13 8 -0.000032343 -0.000000086 -0.004635123 14 6 0.000067676 -0.001005019 0.002974811 15 1 0.000112097 -0.000371571 0.000317177 16 1 0.000029698 0.000061607 0.000493074 17 6 0.000067753 0.001004965 0.002975835 18 1 0.000029747 -0.000061713 0.000493248 19 1 0.000112098 0.000371676 0.000317351 ------------------------------------------------------------------- Cartesian Forces: Max 0.004635123 RMS 0.001286897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005939997 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59141 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684835 -0.713109 -0.493695 2 6 0 0.684841 0.713156 -0.493606 3 6 0 1.822223 1.415120 -0.112521 4 6 0 2.942273 0.697588 0.336453 5 6 0 2.942274 -0.697664 0.336347 6 6 0 1.822219 -1.415130 -0.112722 7 1 0 1.830642 2.503068 -0.112940 8 1 0 3.812860 1.240758 0.702858 9 1 0 3.812864 -1.240888 0.702664 10 1 0 1.830636 -2.503077 -0.113296 11 16 0 -1.634791 0.000003 0.140070 12 8 0 -1.364725 -0.000079 1.560350 13 8 0 -3.010431 0.000039 -0.290713 14 6 0 -0.682431 -1.298658 -0.653268 15 1 0 -0.965114 -1.458605 -1.709316 16 1 0 -0.787815 -2.292617 -0.186469 17 6 0 -0.682417 1.298735 -0.653132 18 1 0 -0.787799 2.292651 -0.186241 19 1 0 -0.965089 1.458784 -1.709168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426265 0.000000 3 C 2.443011 1.389826 0.000000 4 C 2.788412 2.405253 1.403903 0.000000 5 C 2.405253 2.788411 2.433075 1.395252 0.000000 6 C 1.389826 2.443010 2.830250 2.433076 1.403903 7 H 3.435351 2.159062 1.087980 2.167356 3.417934 8 H 3.877354 3.390338 2.158213 1.089590 2.156323 9 H 3.390338 3.877354 3.417830 2.156323 1.089590 10 H 2.159062 3.435351 3.918206 3.417934 2.167356 11 S 2.508157 2.508152 3.743969 4.634081 4.634090 12 O 2.988011 2.988003 3.867547 4.531545 4.531562 13 O 3.768923 3.768918 5.038725 6.026160 6.026168 14 C 1.495910 2.437687 3.732330 4.254765 3.805130 15 H 2.180787 2.986110 4.310139 4.909381 4.475651 16 H 2.181269 3.361208 4.534874 4.809193 4.090327 17 C 2.437686 1.495909 2.564961 3.805132 4.254769 18 H 3.361215 2.181271 2.754579 4.090339 4.809213 19 H 2.986092 2.180785 3.212522 4.475653 4.909368 6 7 8 9 10 6 C 0.000000 7 H 3.918206 0.000000 8 H 3.417830 2.487597 0.000000 9 H 2.158213 4.314119 2.481646 0.000000 10 H 1.087980 5.006145 4.314119 2.487597 0.000000 11 S 3.743985 4.282356 5.615434 5.615449 4.282381 12 O 3.867577 4.390446 5.392806 5.392834 4.390493 13 O 5.038740 5.452774 7.005988 7.006002 5.452798 14 C 2.564961 4.589184 5.338104 4.695696 2.838609 15 H 3.212512 5.104853 5.994513 5.356690 3.384438 16 H 2.754578 5.464459 5.868718 4.802389 2.627915 17 C 3.732332 2.838607 4.695698 5.338110 4.589186 18 H 4.534891 2.627904 4.802399 5.868743 5.464479 19 H 4.310117 3.384463 5.356697 5.994498 5.104824 11 12 13 14 15 11 S 0.000000 12 O 1.445728 0.000000 13 O 1.441514 2.476850 0.000000 14 C 1.795242 2.655549 2.690288 0.000000 15 H 2.448721 3.602458 2.885031 1.104867 0.000000 16 H 2.465786 2.939376 3.194865 1.103160 1.745301 17 C 1.795241 2.655554 2.690281 2.597392 2.966204 18 H 2.465788 2.939394 3.194852 3.623081 4.052545 19 H 2.448719 3.602463 2.885026 2.966194 2.917389 16 17 18 19 16 H 0.000000 17 C 3.623078 0.000000 18 H 4.585268 1.103160 0.000000 19 H 4.052536 1.104867 1.745300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4061084 0.7472888 0.6717541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8829572279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856364637836E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108966 -0.000030119 0.002378032 2 6 -0.000108931 0.000029777 0.002378067 3 6 0.000563321 -0.000045867 0.000262959 4 6 0.001735630 -0.000000732 -0.002692030 5 6 0.001735410 0.000001075 -0.002691600 6 6 0.000563088 0.000045785 0.000263472 7 1 0.000041240 -0.000004041 0.000038337 8 1 0.000206677 -0.000008569 -0.000434867 9 1 0.000206647 0.000008621 -0.000434783 10 1 0.000041209 0.000004032 0.000038414 11 16 -0.002343362 -0.000000070 -0.001231012 12 8 -0.003078754 0.000000235 -0.000236699 13 8 0.000002271 -0.000000087 -0.004324370 14 6 0.000141295 -0.000749062 0.002652292 15 1 0.000103215 -0.000292360 0.000275026 16 1 0.000027698 0.000053558 0.000415187 17 6 0.000141362 0.000749027 0.002653092 18 1 0.000027735 -0.000053640 0.000415322 19 1 0.000103215 0.000292440 0.000275162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004324370 RMS 0.001215917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005229776 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83545 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684558 -0.713152 -0.484313 2 6 0 0.684564 0.713198 -0.484223 3 6 0 1.824635 1.415030 -0.111584 4 6 0 2.949457 0.697522 0.325553 5 6 0 2.949457 -0.697596 0.325449 6 6 0 1.824631 -1.415039 -0.111783 7 1 0 1.832773 2.502994 -0.111159 8 1 0 3.823945 1.240771 0.682408 9 1 0 3.823947 -1.240899 0.682218 10 1 0 1.832766 -2.503004 -0.111512 11 16 0 -1.638351 0.000003 0.138503 12 8 0 -1.375119 -0.000078 1.560088 13 8 0 -3.010423 0.000039 -0.303787 14 6 0 -0.681686 -1.301276 -0.642734 15 1 0 -0.960569 -1.471748 -1.698088 16 1 0 -0.786501 -2.291324 -0.166902 17 6 0 -0.681671 1.301353 -0.642595 18 1 0 -0.786484 2.291355 -0.166668 19 1 0 -0.960544 1.471931 -1.697935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426350 0.000000 3 C 2.442921 1.389673 0.000000 4 C 2.788485 2.405353 1.403969 0.000000 5 C 2.405353 2.788485 2.432983 1.395118 0.000000 6 C 1.389673 2.442920 2.830069 2.432984 1.403969 7 H 3.435293 2.158919 1.087995 2.167356 3.417805 8 H 3.877474 3.390439 2.158247 1.089585 2.156251 9 H 3.390439 3.877474 3.417795 2.156251 1.089585 10 H 2.158919 3.435293 3.918042 3.417805 2.167356 11 S 2.508465 2.508460 3.749282 4.644297 4.644305 12 O 2.988364 2.988355 3.877557 4.551118 4.551134 13 O 3.767508 3.767504 5.041521 6.033467 6.033473 14 C 1.495864 2.439236 3.733910 4.256520 3.806179 15 H 2.180633 2.992310 4.313681 4.908070 4.470158 16 H 2.180686 3.360339 4.534110 4.809687 4.091425 17 C 2.439235 1.495863 2.564463 3.806181 4.256524 18 H 3.360346 2.180688 2.754800 4.091434 4.809704 19 H 2.992294 2.180631 3.205772 4.470159 4.908058 6 7 8 9 10 6 C 0.000000 7 H 3.918042 0.000000 8 H 3.417795 2.487513 0.000000 9 H 2.158247 4.314041 2.481669 0.000000 10 H 1.087995 5.005998 4.314042 2.487513 0.000000 11 S 3.749297 4.286724 5.627789 5.627802 4.286747 12 O 3.877585 4.398751 5.416668 5.416694 4.398796 13 O 5.041533 5.455130 7.015738 7.015750 5.455151 14 C 2.564463 4.591029 5.340291 4.696793 2.837043 15 H 3.205763 5.110742 5.993004 5.348901 3.373934 16 H 2.754800 5.463441 5.869688 4.804231 2.628390 17 C 3.733912 2.837040 4.696795 5.340297 4.591032 18 H 4.534125 2.628379 4.804238 5.869710 5.463459 19 H 4.313661 3.373955 5.348907 5.992990 5.110717 11 12 13 14 15 11 S 0.000000 12 O 1.445751 0.000000 13 O 1.441597 2.479567 0.000000 14 C 1.794120 2.650734 2.689112 0.000000 15 H 2.449185 3.599080 2.883077 1.104812 0.000000 16 H 2.463554 2.928954 3.196077 1.103448 1.745432 17 C 1.794119 2.650737 2.689106 2.602629 2.980258 18 H 2.463555 2.928967 3.196066 3.625551 4.066509 19 H 2.449183 3.599083 2.883074 2.980249 2.943679 16 17 18 19 16 H 0.000000 17 C 3.625548 0.000000 18 H 4.582679 1.103447 0.000000 19 H 4.066502 1.104812 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124494 0.7457369 0.6696159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8149648584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862706827879E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.42D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.98D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007213 -0.000021368 0.002169184 2 6 0.000007258 0.000021126 0.002169197 3 6 0.000626173 -0.000051180 0.000203880 4 6 0.001699101 0.000002379 -0.002577446 5 6 0.001698895 -0.000002082 -0.002577074 6 6 0.000625927 0.000051128 0.000204352 7 1 0.000046629 -0.000004546 0.000033815 8 1 0.000196176 -0.000008073 -0.000413128 9 1 0.000196148 0.000008117 -0.000413056 10 1 0.000046594 0.000004539 0.000033885 11 16 -0.002264579 -0.000000051 -0.000829524 12 8 -0.003572623 0.000000117 0.000036262 13 8 0.000055592 -0.000000068 -0.004075739 14 6 0.000193642 -0.000564878 0.002415370 15 1 0.000095462 -0.000235194 0.000243084 16 1 0.000026603 0.000046562 0.000358818 17 6 0.000193695 0.000564845 0.002416004 18 1 0.000026632 -0.000046627 0.000358924 19 1 0.000095460 0.000235256 0.000243192 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075739 RMS 0.001168729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004588153 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24412 NET REACTION COORDINATE UP TO THIS POINT = 7.07957 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684686 -0.713169 -0.475296 2 6 0 0.684692 0.713214 -0.475206 3 6 0 1.827381 1.414919 -0.110860 4 6 0 2.956777 0.697466 0.314621 5 6 0 2.956776 -0.697539 0.314518 6 6 0 1.827375 -1.414928 -0.111057 7 1 0 1.835246 2.502899 -0.109590 8 1 0 3.834987 1.240799 0.662064 9 1 0 3.834987 -1.240924 0.661877 10 1 0 1.835237 -2.502909 -0.109939 11 16 0 -1.641935 0.000003 0.137415 12 8 0 -1.387321 -0.000078 1.560572 13 8 0 -3.010235 0.000039 -0.316757 14 6 0 -0.680722 -1.303370 -0.632601 15 1 0 -0.956083 -1.482987 -1.687361 16 1 0 -0.785148 -2.289967 -0.149022 17 6 0 -0.680708 1.303447 -0.632460 18 1 0 -0.785129 2.289996 -0.148783 19 1 0 -0.956059 1.483173 -1.687204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426383 0.000000 3 C 2.442810 1.389559 0.000000 4 C 2.788594 2.405503 1.404032 0.000000 5 C 2.405503 2.788594 2.432891 1.395006 0.000000 6 C 1.389559 2.442810 2.829847 2.432891 1.404032 7 H 3.435204 2.158801 1.088010 2.167343 3.417675 8 H 3.877625 3.390588 2.158289 1.089578 2.156200 9 H 3.390588 3.877625 3.417763 2.156200 1.089578 10 H 2.158801 3.435204 3.917836 3.417676 2.167343 11 S 2.509421 2.509417 3.754968 4.654676 4.654683 12 O 2.991065 2.991056 3.889757 4.572762 4.572776 13 O 3.766463 3.766459 5.044483 6.040718 6.040724 14 C 1.495801 2.440439 3.735223 4.258166 3.807290 15 H 2.180331 2.997460 4.316351 4.906402 4.464853 16 H 2.180174 3.359453 4.533535 4.810585 4.093005 17 C 2.440438 1.495801 2.564176 3.807291 4.258169 18 H 3.359459 2.180176 2.755432 4.093013 4.810600 19 H 2.997446 2.180330 3.199540 4.464854 4.906391 6 7 8 9 10 6 C 0.000000 7 H 3.917836 0.000000 8 H 3.417764 2.487430 0.000000 9 H 2.158289 4.313970 2.481723 0.000000 10 H 1.088010 5.005809 4.313970 2.487430 0.000000 11 S 3.754981 4.291421 5.640169 5.640181 4.291443 12 O 3.889784 4.409000 5.442389 5.442413 4.409042 13 O 5.044494 5.457648 7.025286 7.025296 5.457666 14 C 2.564177 4.592530 5.342339 4.698000 2.835863 15 H 3.199532 5.115484 5.991090 5.341523 3.364516 16 H 2.755433 5.462563 5.871100 4.806631 2.629313 17 C 3.735225 2.835860 4.698001 5.342343 4.592532 18 H 4.533549 2.629302 4.806637 5.871119 5.462579 19 H 4.316333 3.364534 5.341528 5.991077 5.115461 11 12 13 14 15 11 S 0.000000 12 O 1.445754 0.000000 13 O 1.441706 2.481575 0.000000 14 C 1.793220 2.647237 2.687985 0.000000 15 H 2.449380 3.596395 2.880532 1.104809 0.000000 16 H 2.461726 2.920431 3.197386 1.103688 1.745544 17 C 1.793219 2.647238 2.687981 2.606817 2.992134 18 H 2.461726 2.920440 3.197377 3.627294 4.078217 19 H 2.449378 3.596397 2.880530 2.992126 2.966160 16 17 18 19 16 H 0.000000 17 C 3.627292 0.000000 18 H 4.579964 1.103688 0.000000 19 H 4.078211 1.104810 1.745543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4183028 0.7439494 0.6674169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7304667546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868766841201E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088044 -0.000014599 0.002003972 2 6 0.000088093 0.000014416 0.002003969 3 6 0.000665506 -0.000052813 0.000144984 4 6 0.001645536 0.000004628 -0.002471368 5 6 0.001645348 -0.000004363 -0.002471039 6 6 0.000665265 0.000052784 0.000145417 7 1 0.000050645 -0.000004688 0.000027316 8 1 0.000185732 -0.000007540 -0.000392802 9 1 0.000185707 0.000007578 -0.000392740 10 1 0.000050609 0.000004684 0.000027381 11 16 -0.002174572 -0.000000038 -0.000533914 12 8 -0.003901231 0.000000033 0.000220077 13 8 0.000116886 -0.000000038 -0.003878250 14 6 0.000229203 -0.000436295 0.002244050 15 1 0.000088710 -0.000195107 0.000220204 16 1 0.000026274 0.000041431 0.000318902 17 6 0.000229242 0.000436256 0.002244563 18 1 0.000026296 -0.000041484 0.000318987 19 1 0.000088708 0.000195154 0.000220291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901231 RMS 0.001133904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004120721 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 7.32377 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685119 -0.713164 -0.466608 2 6 0 0.685125 0.713209 -0.466519 3 6 0 1.830367 1.414797 -0.110361 4 6 0 2.964106 0.697421 0.303735 5 6 0 2.964104 -0.697493 0.303633 6 6 0 1.830360 -1.414807 -0.110557 7 1 0 1.837993 2.502792 -0.108324 8 1 0 3.845844 1.240835 0.641969 9 1 0 3.845843 -1.240958 0.641785 10 1 0 1.837982 -2.502802 -0.108670 11 16 0 -1.645497 0.000003 0.136705 12 8 0 -1.400862 -0.000078 1.561596 13 8 0 -3.009836 0.000039 -0.329618 14 6 0 -0.679596 -1.305079 -0.622759 15 1 0 -0.951698 -1.492827 -1.676989 16 1 0 -0.783739 -2.288569 -0.132369 17 6 0 -0.679581 1.305155 -0.622616 18 1 0 -0.783719 2.288595 -0.132125 19 1 0 -0.951674 1.493015 -1.676828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426373 0.000000 3 C 2.442688 1.389479 0.000000 4 C 2.788720 2.405679 1.404090 0.000000 5 C 2.405679 2.788720 2.432800 1.394913 0.000000 6 C 1.389479 2.442687 2.829603 2.432801 1.404090 7 H 3.435093 2.158707 1.088024 2.167322 3.417551 8 H 3.877789 3.390764 2.158335 1.089571 2.156166 9 H 3.390764 3.877788 3.417734 2.156166 1.089571 10 H 2.158707 3.435093 3.917606 3.417551 2.167322 11 S 2.510849 2.510845 3.760892 4.665054 4.665060 12 O 2.995567 2.995559 3.903608 4.595831 4.595845 13 O 3.765649 3.765646 5.047492 6.047764 6.047769 14 C 1.495724 2.441385 3.736333 4.259689 3.808400 15 H 2.179923 3.001836 4.318389 4.904484 4.459700 16 H 2.179715 3.358554 4.533095 4.811721 4.094869 17 C 2.441384 1.495724 2.564033 3.808401 4.259692 18 H 3.358560 2.179717 2.756346 4.094875 4.811734 19 H 3.001824 2.179921 3.193695 4.459700 4.904474 6 7 8 9 10 6 C 0.000000 7 H 3.917607 0.000000 8 H 3.417734 2.487355 0.000000 9 H 2.158335 4.313906 2.481794 0.000000 10 H 1.088024 5.005594 4.313907 2.487355 0.000000 11 S 3.760905 4.296359 5.652414 5.652424 4.296378 12 O 3.903633 4.420767 5.469324 5.469347 4.420806 13 O 5.047501 5.460237 7.034479 7.034488 5.460254 14 C 2.564034 4.593776 5.344233 4.699231 2.834965 15 H 3.193688 5.119381 5.988897 5.334468 3.355889 16 H 2.756347 5.461794 5.872762 4.809348 2.630566 17 C 3.736335 2.834962 4.699232 5.344236 4.593779 18 H 4.533107 2.630556 4.809353 5.872779 5.461809 19 H 4.318373 3.355905 5.334472 5.988885 5.119361 11 12 13 14 15 11 S 0.000000 12 O 1.445739 0.000000 13 O 1.441831 2.483040 0.000000 14 C 1.792481 2.644742 2.686872 0.000000 15 H 2.449364 3.594229 2.877497 1.104848 0.000000 16 H 2.460200 2.913340 3.198771 1.103893 1.745642 17 C 1.792480 2.644743 2.686869 2.610234 3.002408 18 H 2.460201 2.913346 3.198764 3.628506 4.088273 19 H 2.449363 3.594231 2.877496 3.002402 2.985842 16 17 18 19 16 H 0.000000 17 C 3.628504 0.000000 18 H 4.577164 1.103893 0.000000 19 H 4.088267 1.104849 1.745642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4237200 0.7420102 0.6651972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6346859726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874609146488E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143162 -0.000009444 0.001869963 2 6 0.000143208 0.000009298 0.001869953 3 6 0.000686599 -0.000052809 0.000090951 4 6 0.001582463 0.000006279 -0.002373682 5 6 0.001582295 -0.000006033 -0.002373389 6 6 0.000686371 0.000052795 0.000091347 7 1 0.000053304 -0.000004656 0.000020439 8 1 0.000175547 -0.000007017 -0.000374104 9 1 0.000175525 0.000007052 -0.000374049 10 1 0.000053269 0.000004654 0.000020498 11 16 -0.002081854 -0.000000034 -0.000318321 12 8 -0.004103142 -0.000000022 0.000337573 13 8 0.000180442 -0.000000002 -0.003718636 14 6 0.000252164 -0.000348271 0.002120133 15 1 0.000082766 -0.000167523 0.000204353 16 1 0.000026453 0.000038048 0.000290961 17 6 0.000252196 0.000348220 0.002120555 18 1 0.000026470 -0.000038093 0.000291029 19 1 0.000082763 0.000167559 0.000204424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103142 RMS 0.001104673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003817879 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56801 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685776 -0.713142 -0.458206 2 6 0 0.685783 0.713186 -0.458116 3 6 0 1.833519 1.414669 -0.110079 4 6 0 2.971365 0.697384 0.292930 5 6 0 2.971362 -0.697455 0.292830 6 6 0 1.833511 -1.414678 -0.110273 7 1 0 1.840948 2.502677 -0.107386 8 1 0 3.856443 1.240877 0.622175 9 1 0 3.856440 -1.240998 0.621993 10 1 0 1.840935 -2.502687 -0.107729 11 16 0 -1.649010 0.000003 0.136286 12 8 0 -1.415373 -0.000078 1.562993 13 8 0 -3.009208 0.000039 -0.342392 14 6 0 -0.678350 -1.306516 -0.613101 15 1 0 -0.947434 -1.501699 -1.666827 16 1 0 -0.782262 -2.287131 -0.116539 17 6 0 -0.678335 1.306592 -0.612955 18 1 0 -0.782241 2.287156 -0.116292 19 1 0 -0.947410 1.501888 -1.666663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426328 0.000000 3 C 2.442557 1.389427 0.000000 4 C 2.788854 2.405869 1.404139 0.000000 5 C 2.405869 2.788853 2.432712 1.394838 0.000000 6 C 1.389427 2.442557 2.829347 2.432712 1.404139 7 H 3.434966 2.158633 1.088037 2.167297 3.417433 8 H 3.877956 3.390954 2.158383 1.089564 2.156146 9 H 3.390954 3.877956 3.417705 2.156146 1.089564 10 H 2.158633 3.434965 3.917363 3.417434 2.167297 11 S 2.512613 2.512609 3.766960 4.675334 4.675339 12 O 3.001422 3.001414 3.918671 4.619847 4.619859 13 O 3.764963 3.764961 5.050461 6.054517 6.054522 14 C 1.495635 2.442145 3.737293 4.261094 3.809471 15 H 2.179441 3.005677 4.319996 4.902407 4.454664 16 H 2.179292 3.357638 4.532734 4.812973 4.096871 17 C 2.442145 1.495635 2.563977 3.809472 4.261097 18 H 3.357643 2.179293 2.757440 4.096877 4.812985 19 H 3.005666 2.179439 3.188123 4.454664 4.902398 6 7 8 9 10 6 C 0.000000 7 H 3.917363 0.000000 8 H 3.417705 2.487290 0.000000 9 H 2.158383 4.313850 2.481876 0.000000 10 H 1.088037 5.005364 4.313850 2.487290 0.000000 11 S 3.766971 4.301461 5.664439 5.664448 4.301478 12 O 3.918694 4.433687 5.497013 5.497033 4.433724 13 O 5.050469 5.462824 7.043240 7.043248 5.462838 14 C 2.563978 4.594841 5.345976 4.700433 2.834259 15 H 3.188117 5.122690 5.986525 5.327651 3.347800 16 H 2.757442 5.461097 5.874532 4.812212 2.632054 17 C 3.737295 2.834256 4.700434 5.345980 4.594843 18 H 4.532745 2.632043 4.812216 5.874547 5.461110 19 H 4.319981 3.347815 5.327655 5.986514 5.122672 11 12 13 14 15 11 S 0.000000 12 O 1.445711 0.000000 13 O 1.441968 2.484110 0.000000 14 C 1.791857 2.642984 2.685753 0.000000 15 H 2.449190 3.592432 2.874066 1.104917 0.000000 16 H 2.458893 2.907279 3.200226 1.104073 1.745731 17 C 1.791856 2.642984 2.685750 2.613108 3.011570 18 H 2.458893 2.907283 3.200220 3.629337 4.097178 19 H 2.449189 3.592433 2.874066 3.011564 3.003587 16 17 18 19 16 H 0.000000 17 C 3.629335 0.000000 18 H 4.574287 1.104073 0.000000 19 H 4.097173 1.104917 1.745731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287614 0.7399806 0.6629822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5315743440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880268615410E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179983 -0.000005576 0.001758430 2 6 0.000180027 0.000005449 0.001758413 3 6 0.000694021 -0.000052161 0.000043746 4 6 0.001514709 0.000007501 -0.002283758 5 6 0.001514559 -0.000007267 -0.002283495 6 6 0.000693813 0.000052159 0.000044107 7 1 0.000054787 -0.000004553 0.000014005 8 1 0.000165699 -0.000006542 -0.000357032 9 1 0.000165679 0.000006576 -0.000356983 10 1 0.000054755 0.000004552 0.000014058 11 16 -0.001990010 -0.000000032 -0.000161974 12 8 -0.004212112 -0.000000059 0.000407320 13 8 0.000243267 0.000000033 -0.003585303 14 6 0.000266024 -0.000288708 0.002029048 15 1 0.000077471 -0.000148768 0.000193521 16 1 0.000026900 0.000036000 0.000271429 17 6 0.000266048 0.000288641 0.002029402 18 1 0.000026912 -0.000036040 0.000271486 19 1 0.000077467 0.000148794 0.000193581 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212112 RMS 0.001077603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003633471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 7.81227 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686596 -0.713107 -0.450043 2 6 0 0.686603 0.713150 -0.449953 3 6 0 1.836781 1.414536 -0.109994 4 6 0 2.978510 0.697354 0.282214 5 6 0 2.978507 -0.697424 0.282115 6 6 0 1.836772 -1.414546 -0.110186 7 1 0 1.844053 2.502556 -0.106764 8 1 0 3.866750 1.240923 0.602682 9 1 0 3.866746 -1.241042 0.602502 10 1 0 1.844038 -2.502567 -0.107104 11 16 0 -1.652464 0.000002 0.136088 12 8 0 -1.430582 -0.000079 1.564632 13 8 0 -3.008346 0.000039 -0.355106 14 6 0 -0.677019 -1.307768 -0.603539 15 1 0 -0.943299 -1.509937 -1.656754 16 1 0 -0.780711 -2.285651 -0.101214 17 6 0 -0.677004 1.307844 -0.603392 18 1 0 -0.780689 2.285674 -0.100964 19 1 0 -0.943276 1.510128 -1.656587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426256 0.000000 3 C 2.442421 1.389397 0.000000 4 C 2.788991 2.406067 1.404181 0.000000 5 C 2.406067 2.788990 2.432625 1.394779 0.000000 6 C 1.389397 2.442421 2.829082 2.432626 1.404181 7 H 3.434827 2.158575 1.088049 2.167268 3.417322 8 H 3.878123 3.391153 2.158431 1.089558 2.156137 9 H 3.391153 3.878123 3.417675 2.156137 1.089558 10 H 2.158575 3.434826 3.917111 3.417322 2.167268 11 S 2.514612 2.514609 3.773101 4.685464 4.685469 12 O 3.008283 3.008275 3.934612 4.644470 4.644482 13 O 3.764330 3.764328 5.053329 6.060930 6.060933 14 C 1.495536 2.442777 3.738143 4.262390 3.810482 15 H 2.178910 3.009163 4.321326 4.900237 4.449714 16 H 2.178891 3.356699 4.532408 4.814258 4.098917 17 C 2.442777 1.495536 2.563969 3.810483 4.262392 18 H 3.356704 2.178892 2.758643 4.098922 4.814268 19 H 3.009154 2.178909 3.182735 4.449714 4.900228 6 7 8 9 10 6 C 0.000000 7 H 3.917111 0.000000 8 H 3.417676 2.487235 0.000000 9 H 2.158431 4.313800 2.481964 0.000000 10 H 1.088049 5.005123 4.313800 2.487235 0.000000 11 S 3.773111 4.306667 5.676206 5.676215 4.306683 12 O 3.934633 4.447469 5.525139 5.525158 4.447503 13 O 5.053336 5.465349 7.051531 7.051538 5.465361 14 C 2.563970 4.595776 5.347582 4.701573 2.833676 15 H 3.182730 5.125613 5.984050 5.321004 3.340056 16 H 2.758645 5.460434 5.876315 4.815110 2.633703 17 C 3.738145 2.833674 4.701574 5.347585 4.595779 18 H 4.532418 2.633694 4.815113 5.876329 5.460446 19 H 4.321313 3.340070 5.321007 5.984040 5.125596 11 12 13 14 15 11 S 0.000000 12 O 1.445673 0.000000 13 O 1.442112 2.484901 0.000000 14 C 1.791314 2.641756 2.684616 0.000000 15 H 2.448900 3.590884 2.870319 1.105007 0.000000 16 H 2.457738 2.901933 3.201749 1.104236 1.745815 17 C 1.791313 2.641755 2.684614 2.615612 3.019996 18 H 2.457738 2.901936 3.201744 3.629897 4.105312 19 H 2.448900 3.590884 2.870319 3.019990 3.020065 16 17 18 19 16 H 0.000000 17 C 3.629895 0.000000 18 H 4.571324 1.104235 0.000000 19 H 4.105307 1.105007 1.745815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334834 0.7379039 0.6607880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4239808996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885763985034E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203950 -0.000002699 0.001663353 2 6 0.000203990 0.000002582 0.001663333 3 6 0.000691488 -0.000051293 0.000003791 4 6 0.001445238 0.000008458 -0.002200700 5 6 0.001445105 -0.000008231 -0.002200463 6 6 0.000691301 0.000051299 0.000004121 7 1 0.000055317 -0.000004438 0.000008349 8 1 0.000156239 -0.000006128 -0.000341485 9 1 0.000156222 0.000006161 -0.000341441 10 1 0.000055288 0.000004438 0.000008397 11 16 -0.001900532 -0.000000031 -0.000049029 12 8 -0.004254629 -0.000000082 0.000443316 13 8 0.000303885 0.000000064 -0.003469388 14 6 0.000273406 -0.000248676 0.001959984 15 1 0.000072696 -0.000136056 0.000186109 16 1 0.000027455 0.000034903 0.000257630 17 6 0.000273424 0.000248594 0.001960285 18 1 0.000027466 -0.000034940 0.000257677 19 1 0.000072692 0.000136076 0.000186161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254629 RMS 0.001051161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003531509 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05655 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687535 -0.713060 -0.442080 2 6 0 0.687542 0.713102 -0.441990 3 6 0 1.840111 1.414401 -0.110084 4 6 0 2.985517 0.697331 0.271583 5 6 0 2.985514 -0.697400 0.271485 6 6 0 1.840101 -1.414411 -0.110275 7 1 0 1.847261 2.502432 -0.106429 8 1 0 3.876758 1.240970 0.583466 9 1 0 3.876753 -1.241087 0.583289 10 1 0 1.847244 -2.502443 -0.106766 11 16 0 -1.655853 0.000002 0.136058 12 8 0 -1.446294 -0.000079 1.566418 13 8 0 -3.007244 0.000039 -0.367785 14 6 0 -0.675626 -1.308898 -0.594007 15 1 0 -0.939293 -1.517787 -1.646678 16 1 0 -0.779082 -2.284120 -0.086161 17 6 0 -0.675611 1.308973 -0.593859 18 1 0 -0.779060 2.284141 -0.085907 19 1 0 -0.939270 1.517979 -1.646509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426162 0.000000 3 C 2.442282 1.389387 0.000000 4 C 2.789129 2.406268 1.404213 0.000000 5 C 2.406268 2.789129 2.432539 1.394731 0.000000 6 C 1.389387 2.442282 2.828812 2.432540 1.404214 7 H 3.434678 2.158530 1.088061 2.167236 3.417216 8 H 3.878288 3.391357 2.158477 1.089552 2.156137 9 H 3.391357 3.878288 3.417644 2.156137 1.089552 10 H 2.158530 3.434678 3.916852 3.417216 2.167236 11 S 2.516777 2.516773 3.779268 4.695418 4.695422 12 O 3.015896 3.015889 3.951185 4.669468 4.669478 13 O 3.763698 3.763696 5.056053 6.066976 6.066979 14 C 1.495430 2.443322 3.738913 4.263587 3.811423 15 H 2.178351 3.012430 4.322492 4.898021 4.444828 16 H 2.178503 3.355733 4.532086 4.815521 4.100948 17 C 2.443322 1.495430 2.563982 3.811424 4.263588 18 H 3.355737 2.178504 2.759907 4.100952 4.815530 19 H 3.012421 2.178350 3.177465 4.444828 4.898013 6 7 8 9 10 6 C 0.000000 7 H 3.916852 0.000000 8 H 3.417644 2.487187 0.000000 9 H 2.158477 4.313755 2.482056 0.000000 10 H 1.088061 5.004875 4.313755 2.487187 0.000000 11 S 3.779277 4.311932 5.687702 5.687709 4.311946 12 O 3.951205 4.461892 5.553492 5.553509 4.461923 13 O 5.056059 5.467769 7.059339 7.059345 5.467779 14 C 2.563983 4.596621 5.349062 4.702635 2.833165 15 H 3.177460 5.128295 5.981524 5.314472 3.332516 16 H 2.759908 5.459778 5.878053 4.817974 2.635465 17 C 3.738914 2.833163 4.702635 5.349065 4.596623 18 H 4.532095 2.635457 4.817977 5.878065 5.459789 19 H 4.322480 3.332529 5.314475 5.981514 5.128280 11 12 13 14 15 11 S 0.000000 12 O 1.445629 0.000000 13 O 1.442261 2.485499 0.000000 14 C 1.790827 2.640904 2.683457 0.000000 15 H 2.448528 3.589494 2.866319 1.105111 0.000000 16 H 2.456689 2.897073 3.203343 1.104386 1.745895 17 C 1.790826 2.640903 2.683456 2.617872 3.027958 18 H 2.456690 2.897074 3.203339 3.630261 4.112948 19 H 2.448527 3.589494 2.866321 3.027954 3.035766 16 17 18 19 16 H 0.000000 17 C 3.630260 0.000000 18 H 4.568261 1.104386 0.000000 19 H 4.112944 1.105111 1.745894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379332 0.7358097 0.6586242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3139154929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891105669694E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218922 -0.000000594 0.001580577 2 6 0.000218959 0.000000480 0.001580555 3 6 0.000681805 -0.000050369 -0.000029321 4 6 0.001375907 0.000009210 -0.002123576 5 6 0.001375791 -0.000008988 -0.002123362 6 6 0.000681641 0.000050381 -0.000029021 7 1 0.000055109 -0.000004325 0.000003569 8 1 0.000147185 -0.000005779 -0.000327285 9 1 0.000147170 0.000005811 -0.000327246 10 1 0.000055084 0.000004325 0.000003613 11 16 -0.001813930 -0.000000030 0.000032374 12 8 -0.004250340 -0.000000095 0.000455767 13 8 0.000361425 0.000000093 -0.003364679 14 6 0.000276251 -0.000221764 0.001905258 15 1 0.000068371 -0.000127407 0.000180948 16 1 0.000028003 0.000034451 0.000247639 17 6 0.000276266 0.000221666 0.001905518 18 1 0.000028012 -0.000034486 0.000247677 19 1 0.000068367 0.000127420 0.000180994 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250340 RMS 0.001024769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003486088 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30083 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688560 -0.713004 -0.434284 2 6 0 0.688567 0.713046 -0.434195 3 6 0 1.843476 1.414264 -0.110326 4 6 0 2.992374 0.697314 0.261025 5 6 0 2.992370 -0.697381 0.260929 6 6 0 1.843466 -1.414273 -0.110515 7 1 0 1.850534 2.502306 -0.106345 8 1 0 3.886467 1.241018 0.564496 9 1 0 3.886461 -1.241133 0.564321 10 1 0 1.850516 -2.502316 -0.106680 11 16 0 -1.659174 0.000002 0.136155 12 8 0 -1.462369 -0.000079 1.568278 13 8 0 -3.005904 0.000040 -0.380443 14 6 0 -0.674187 -1.309951 -0.584461 15 1 0 -0.935411 -1.525421 -1.636534 16 1 0 -0.777377 -2.282532 -0.071214 17 6 0 -0.674172 1.310026 -0.584311 18 1 0 -0.777355 2.282551 -0.070958 19 1 0 -0.935388 1.525614 -1.636362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426051 0.000000 3 C 2.442141 1.389393 0.000000 4 C 2.789267 2.406471 1.404238 0.000000 5 C 2.406471 2.789267 2.432454 1.394695 0.000000 6 C 1.389393 2.442140 2.828537 2.432454 1.404238 7 H 3.434523 2.158495 1.088072 2.167200 3.417115 8 H 3.878450 3.391563 2.158520 1.089546 2.156143 9 H 3.391563 3.878450 3.417611 2.156143 1.089546 10 H 2.158495 3.434522 3.916588 3.417115 2.167200 11 S 2.519054 2.519051 3.785426 4.705181 4.705185 12 O 3.024072 3.024066 3.968210 4.694678 4.694688 13 O 3.763030 3.763029 5.058605 6.072644 6.072647 14 C 1.495319 2.443808 3.739623 4.264695 3.812291 15 H 2.177776 3.015570 4.323572 4.895791 4.439986 16 H 2.178121 3.354734 4.531744 4.816730 4.102928 17 C 2.443808 1.495318 2.563997 3.812292 4.264697 18 H 3.354738 2.178122 2.761201 4.102931 4.816739 19 H 3.015561 2.177775 3.172266 4.439986 4.895784 6 7 8 9 10 6 C 0.000000 7 H 3.916588 0.000000 8 H 3.417611 2.487147 0.000000 9 H 2.158520 4.313713 2.482150 0.000000 10 H 1.088072 5.004621 4.313713 2.487146 0.000000 11 S 3.785434 4.317219 5.698924 5.698930 4.317232 12 O 3.968229 4.476787 5.581931 5.581947 4.476816 13 O 5.058610 5.470051 7.066662 7.066667 5.470059 14 C 2.563998 4.597403 5.350431 4.703610 2.832690 15 H 3.172261 5.130843 5.978982 5.308015 3.325081 16 H 2.761202 5.459105 5.879709 4.820768 2.637307 17 C 3.739624 2.832688 4.703610 5.350433 4.597404 18 H 4.531752 2.637299 4.820771 5.879720 5.459115 19 H 4.323561 3.325092 5.308018 5.978973 5.130829 11 12 13 14 15 11 S 0.000000 12 O 1.445583 0.000000 13 O 1.442413 2.485963 0.000000 14 C 1.790381 2.640318 2.682276 0.000000 15 H 2.448096 3.588199 2.862121 1.105226 0.000000 16 H 2.455714 2.892531 3.205010 1.104529 1.745972 17 C 1.790380 2.640316 2.682275 2.619976 3.035651 18 H 2.455714 2.892532 3.205007 3.630482 4.120275 19 H 2.448096 3.588199 2.862123 3.035647 3.051035 16 17 18 19 16 H 0.000000 17 C 3.630481 0.000000 18 H 4.565084 1.104529 0.000000 19 H 4.120271 1.105226 1.745972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421483 0.7337180 0.6564966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2027817478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896299896314E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227613 0.000000919 0.001507186 2 6 0.000227645 -0.000001032 0.001507162 3 6 0.000667102 -0.000049441 -0.000056337 4 6 0.001307826 0.000009805 -0.002051494 5 6 0.001307724 -0.000009586 -0.002051303 6 6 0.000666957 0.000049456 -0.000056063 7 1 0.000054349 -0.000004220 -0.000000369 8 1 0.000138546 -0.000005489 -0.000314250 9 1 0.000138533 0.000005519 -0.000314215 10 1 0.000054327 0.000004221 -0.000000328 11 16 -0.001730394 -0.000000029 0.000090881 12 8 -0.004213402 -0.000000103 0.000451954 13 8 0.000415454 0.000000116 -0.003266976 14 6 0.000275936 -0.000203530 0.001859591 15 1 0.000064440 -0.000121420 0.000177233 16 1 0.000028477 0.000034431 0.000240102 17 6 0.000275949 0.000203418 0.001859817 18 1 0.000028485 -0.000034465 0.000240135 19 1 0.000064436 0.000121429 0.000177274 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213402 RMS 0.000998281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003481559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54512 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689648 -0.712942 -0.426629 2 6 0 0.689655 0.712983 -0.426539 3 6 0 1.846855 1.414125 -0.110700 4 6 0 2.999074 0.697300 0.250532 5 6 0 2.999069 -0.697367 0.250436 6 6 0 1.846844 -1.414134 -0.110887 7 1 0 1.853844 2.502177 -0.106479 8 1 0 3.895886 1.241066 0.545738 9 1 0 3.895879 -1.241179 0.545565 10 1 0 1.853825 -2.502187 -0.106811 11 16 0 -1.662427 0.000002 0.136349 12 8 0 -1.478710 -0.000080 1.570162 13 8 0 -3.004326 0.000040 -0.393090 14 6 0 -0.672716 -1.310956 -0.574867 15 1 0 -0.931644 -1.532957 -1.626277 16 1 0 -0.775600 -2.280880 -0.056261 17 6 0 -0.672700 1.311030 -0.574716 18 1 0 -0.775577 2.280898 -0.056004 19 1 0 -0.931621 1.533151 -1.626103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425926 0.000000 3 C 2.441998 1.389412 0.000000 4 C 2.789405 2.406675 1.404255 0.000000 5 C 2.406675 2.789404 2.432367 1.394667 0.000000 6 C 1.389412 2.441998 2.828259 2.432368 1.404255 7 H 3.434361 2.158469 1.088083 2.167161 3.417017 8 H 3.878609 3.391771 2.158561 1.089541 2.156155 9 H 3.391771 3.878609 3.417575 2.156155 1.089541 10 H 2.158469 3.434361 3.916320 3.417018 2.167161 11 S 2.521407 2.521404 3.791549 4.714749 4.714752 12 O 3.032676 3.032669 3.985556 4.719990 4.719999 13 O 3.762302 3.762301 5.060962 6.077930 6.077932 14 C 1.495202 2.444256 3.740288 4.265726 3.813086 15 H 2.177193 3.018648 4.324619 4.893568 4.435175 16 H 2.177740 3.353699 4.531368 4.817867 4.104839 17 C 2.444256 1.495202 2.564001 3.813086 4.265727 18 H 3.353703 2.177741 2.762506 4.104843 4.817875 19 H 3.018640 2.177193 3.167104 4.435175 4.893561 6 7 8 9 10 6 C 0.000000 7 H 3.916320 0.000000 8 H 3.417575 2.487111 0.000000 9 H 2.158561 4.313674 2.482245 0.000000 10 H 1.088083 5.004364 4.313674 2.487111 0.000000 11 S 3.791556 4.322500 5.709876 5.709883 4.322512 12 O 3.985572 4.492029 5.610363 5.610377 4.492056 13 O 5.060966 5.472171 7.073505 7.073509 5.472177 14 C 2.564002 4.598138 5.351700 4.704497 2.832228 15 H 3.167100 5.133327 5.976446 5.301605 3.317683 16 H 2.762507 5.458400 5.881266 4.823473 2.639206 17 C 3.740289 2.832226 4.704498 5.351702 4.598140 18 H 4.531376 2.639199 4.823475 5.881276 5.458410 19 H 4.324609 3.317693 5.301607 5.976438 5.133314 11 12 13 14 15 11 S 0.000000 12 O 1.445535 0.000000 13 O 1.442567 2.486336 0.000000 14 C 1.789964 2.639919 2.681075 0.000000 15 H 2.447624 3.586952 2.857769 1.105347 0.000000 16 H 2.454789 2.888195 3.206754 1.104667 1.746049 17 C 1.789963 2.639917 2.681074 2.621986 3.043205 18 H 2.454789 2.888195 3.206752 3.630594 4.127421 19 H 2.447624 3.586951 2.857771 3.043201 3.066108 16 17 18 19 16 H 0.000000 17 C 3.630593 0.000000 18 H 4.561778 1.104667 0.000000 19 H 4.127418 1.105347 1.746049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461586 0.7316425 0.6544089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0915557464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901350799436E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=4.14D-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 0.000231912 0.000001989 0.001441092 2 6 0.000231942 -0.000002102 0.001441068 3 6 0.000648966 -0.000048522 -0.000078096 4 6 0.001241631 0.000010289 -0.001983671 5 6 0.001241541 -0.000010075 -0.001983494 6 6 0.000648841 0.000048541 -0.000077847 7 1 0.000053187 -0.000004123 -0.000003554 8 1 0.000130316 -0.000005248 -0.000302206 9 1 0.000130304 0.000005279 -0.000302173 10 1 0.000053167 0.000004124 -0.000003517 11 16 -0.001649973 -0.000000029 0.000132763 12 8 -0.004153856 -0.000000105 0.000437027 13 8 0.000465763 0.000000134 -0.003173553 14 6 0.000273423 -0.000190937 0.001819434 15 1 0.000060857 -0.000117139 0.000174415 16 1 0.000028842 0.000034699 0.000234099 17 6 0.000273434 0.000190813 0.001819633 18 1 0.000028848 -0.000034731 0.000234127 19 1 0.000060854 0.000117144 0.000174453 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153856 RMS 0.000971723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003508271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78940 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690783 -0.712874 -0.419091 2 6 0 0.690790 0.712915 -0.419002 3 6 0 1.850231 1.413984 -0.111186 4 6 0 3.005616 0.697291 0.240091 5 6 0 3.005611 -0.697356 0.239997 6 6 0 1.850219 -1.413994 -0.111373 7 1 0 1.857168 2.502047 -0.106797 8 1 0 3.905025 1.241115 0.527162 9 1 0 3.905016 -1.241225 0.526991 10 1 0 1.857148 -2.502057 -0.107127 11 16 0 -1.665613 0.000002 0.136619 12 8 0 -1.495245 -0.000080 1.572032 13 8 0 -3.002512 0.000041 -0.405733 14 6 0 -0.671220 -1.311934 -0.565207 15 1 0 -0.927986 -1.540475 -1.615879 16 1 0 -0.773755 -2.279159 -0.041231 17 6 0 -0.671205 1.312007 -0.565055 18 1 0 -0.773732 2.279174 -0.040971 19 1 0 -0.927963 1.540669 -1.615703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425790 0.000000 3 C 2.441854 1.389443 0.000000 4 C 2.789541 2.406879 1.404265 0.000000 5 C 2.406879 2.789541 2.432281 1.394647 0.000000 6 C 1.389443 2.441854 2.827978 2.432281 1.404265 7 H 3.434196 2.158449 1.088093 2.167119 3.416923 8 H 3.878765 3.391980 2.158599 1.089537 2.156172 9 H 3.391980 3.878765 3.417536 2.156172 1.089537 10 H 2.158449 3.434196 3.916049 3.416923 2.167119 11 S 2.523808 2.523806 3.797619 4.724119 4.724122 12 O 3.041605 3.041599 4.003125 4.745328 4.745336 13 O 3.761496 3.761495 5.063112 6.082832 6.082834 14 C 1.495083 2.444680 3.740919 4.266686 3.813809 15 H 2.176610 3.021707 4.325669 4.891364 4.430384 16 H 2.177360 3.352627 4.530949 4.818925 4.106676 17 C 2.444680 1.495083 2.563988 3.813810 4.266687 18 H 3.352631 2.177360 2.763813 4.106680 4.818932 19 H 3.021701 2.176610 3.161958 4.430384 4.891358 6 7 8 9 10 6 C 0.000000 7 H 3.916049 0.000000 8 H 3.417536 2.487080 0.000000 9 H 2.158599 4.313636 2.482340 0.000000 10 H 1.088093 5.004103 4.313636 2.487080 0.000000 11 S 3.797626 4.327756 5.720567 5.720573 4.327766 12 O 4.003140 4.507525 5.638726 5.638739 4.507549 13 O 5.063116 5.474111 7.079874 7.079878 5.474116 14 C 2.563988 4.598840 5.352881 4.705298 2.831761 15 H 3.161954 5.135795 5.973931 5.295219 3.310278 16 H 2.763814 5.457653 5.882718 4.826083 2.641150 17 C 3.740920 2.831760 4.705299 5.352883 4.598842 18 H 4.530956 2.641144 4.826086 5.882727 5.457662 19 H 4.325660 3.310287 5.295222 5.973924 5.135784 11 12 13 14 15 11 S 0.000000 12 O 1.445488 0.000000 13 O 1.442721 2.486646 0.000000 14 C 1.789568 2.639652 2.679857 0.000000 15 H 2.447123 3.585718 2.853297 1.105473 0.000000 16 H 2.453898 2.883984 3.208578 1.104803 1.746126 17 C 1.789567 2.639650 2.679857 2.623940 3.050708 18 H 2.453898 2.883983 3.208576 3.630618 4.134471 19 H 2.447123 3.585717 2.853299 3.050705 3.081144 16 17 18 19 16 H 0.000000 17 C 3.630617 0.000000 18 H 4.558333 1.104802 0.000000 19 H 4.134468 1.105474 1.746126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499871 0.7295922 0.6523629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9809141454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906261460910E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233154 0.000002703 0.001380777 2 6 0.000233180 -0.000002817 0.001380751 3 6 0.000628537 -0.000047613 -0.000095431 4 6 0.001177674 0.000010670 -0.001919412 5 6 0.001177596 -0.000010458 -0.001919256 6 6 0.000628429 0.000047632 -0.000095202 7 1 0.000051739 -0.000004033 -0.000006093 8 1 0.000122483 -0.000005050 -0.000290999 9 1 0.000122473 0.000005080 -0.000290970 10 1 0.000051722 0.000004035 -0.000006060 11 16 -0.001572640 -0.000000029 0.000162540 12 8 -0.004078766 -0.000000105 0.000414613 13 8 0.000512292 0.000000148 -0.003082702 14 6 0.000269390 -0.000181942 0.001782462 15 1 0.000057581 -0.000113914 0.000172132 16 1 0.000029084 0.000035152 0.000229011 17 6 0.000269401 0.000181810 0.001782638 18 1 0.000029090 -0.000035184 0.000229034 19 1 0.000057578 0.000113916 0.000172166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078766 RMS 0.000945176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557823 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03369 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691951 -0.712802 -0.411655 2 6 0 0.691959 0.712842 -0.411566 3 6 0 1.853589 1.413843 -0.111771 4 6 0 3.012000 0.697285 0.229695 5 6 0 3.011994 -0.697349 0.229601 6 6 0 1.853577 -1.413852 -0.111956 7 1 0 1.860490 2.501915 -0.107272 8 1 0 3.913892 1.241163 0.508741 9 1 0 3.913883 -1.241272 0.508571 10 1 0 1.860468 -2.501925 -0.107600 11 16 0 -1.668733 0.000002 0.136946 12 8 0 -1.511924 -0.000081 1.573858 13 8 0 -3.000465 0.000042 -0.418371 14 6 0 -0.669706 -1.312897 -0.555467 15 1 0 -0.924427 -1.548026 -1.605319 16 1 0 -0.771847 -2.277362 -0.026074 17 6 0 -0.669691 1.312969 -0.555315 18 1 0 -0.771824 2.277376 -0.025813 19 1 0 -0.924405 1.548220 -1.605141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425645 0.000000 3 C 2.441711 1.389483 0.000000 4 C 2.789677 2.407083 1.404268 0.000000 5 C 2.407083 2.789677 2.432194 1.394633 0.000000 6 C 1.389483 2.441711 2.827695 2.432194 1.404268 7 H 3.434027 2.158435 1.088104 2.167075 3.416831 8 H 3.878919 3.392188 2.158634 1.089532 2.156193 9 H 3.392188 3.878919 3.417494 2.156193 1.089532 10 H 2.158435 3.434027 3.915776 3.416831 2.167075 11 S 2.526239 2.526237 3.803624 4.733293 4.733296 12 O 3.050787 3.050781 4.020846 4.770637 4.770644 13 O 3.760602 3.760602 5.065045 6.087353 6.087355 14 C 1.494960 2.445089 3.741523 4.267583 3.814466 15 H 2.176031 3.024777 4.326745 4.889187 4.425606 16 H 2.176976 3.351516 4.530481 4.819900 4.108438 17 C 2.445089 1.494960 2.563952 3.814466 4.267584 18 H 3.351519 2.176977 2.765117 4.108441 4.819907 19 H 3.024771 2.176030 3.156812 4.425606 4.889181 6 7 8 9 10 6 C 0.000000 7 H 3.915776 0.000000 8 H 3.417494 2.487053 0.000000 9 H 2.158634 4.313599 2.482435 0.000000 10 H 1.088104 5.003841 4.313599 2.487052 0.000000 11 S 3.803630 4.332969 5.731005 5.731009 4.332978 12 O 4.020860 4.523201 5.666978 5.666989 4.523224 13 O 5.065047 5.475859 7.085778 7.085781 5.475864 14 C 2.563952 4.599517 5.353983 4.706017 2.831281 15 H 3.156808 5.138281 5.971445 5.288844 3.302836 16 H 2.765118 5.456857 5.884063 4.828602 2.643134 17 C 3.741524 2.831280 4.706018 5.353985 4.599519 18 H 4.530487 2.643128 4.828604 5.884071 5.456864 19 H 4.326737 3.302845 5.288846 5.971438 5.138270 11 12 13 14 15 11 S 0.000000 12 O 1.445443 0.000000 13 O 1.442875 2.486912 0.000000 14 C 1.789188 2.639478 2.678626 0.000000 15 H 2.446604 3.584474 2.848735 1.105603 0.000000 16 H 2.453033 2.879845 3.210483 1.104936 1.746204 17 C 1.789188 2.639476 2.678627 2.625866 3.058217 18 H 2.453033 2.879845 3.210483 3.630568 4.141476 19 H 2.446604 3.584473 2.848738 3.058214 3.096246 16 17 18 19 16 H 0.000000 17 C 3.630567 0.000000 18 H 4.554739 1.104936 0.000000 19 H 4.141474 1.105603 1.746204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536521 0.7275729 0.6503598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8713244637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.911034422950E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232257 0.000003150 0.001325100 2 6 0.000232279 -0.000003265 0.001325076 3 6 0.000606663 -0.000046713 -0.000109080 4 6 0.001116106 0.000010976 -0.001858158 5 6 0.001116040 -0.000010767 -0.001858018 6 6 0.000606568 0.000046733 -0.000108870 7 1 0.000050097 -0.000003949 -0.000008092 8 1 0.000115028 -0.000004885 -0.000280497 9 1 0.000115020 0.000004915 -0.000280470 10 1 0.000050083 0.000003951 -0.000008061 11 16 -0.001498329 -0.000000026 0.000183472 12 8 -0.003993078 -0.000000102 0.000387258 13 8 0.000555085 0.000000158 -0.002993397 14 6 0.000264305 -0.000175187 0.001747186 15 1 0.000054576 -0.000111317 0.000170146 16 1 0.000029203 0.000035722 0.000224433 17 6 0.000264314 0.000175045 0.001747343 18 1 0.000029208 -0.000035752 0.000224453 19 1 0.000054574 0.000111316 0.000170177 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993078 RMS 0.000918729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629784 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27798 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693146 -0.712727 -0.404305 2 6 0 0.693153 0.712766 -0.404217 3 6 0 1.856921 1.413700 -0.112439 4 6 0 3.018227 0.697281 0.219334 5 6 0 3.018221 -0.697344 0.219241 6 6 0 1.856908 -1.413710 -0.112624 7 1 0 1.863794 2.501783 -0.107879 8 1 0 3.922499 1.241211 0.490452 9 1 0 3.922489 -1.241317 0.490284 10 1 0 1.863772 -2.501793 -0.108206 11 16 0 -1.671787 0.000002 0.137319 12 8 0 -1.528709 -0.000081 1.575621 13 8 0 -2.998187 0.000042 -0.431004 14 6 0 -0.668179 -1.313854 -0.545642 15 1 0 -0.920960 -1.555641 -1.594588 16 1 0 -0.769882 -2.275488 -0.010764 17 6 0 -0.668164 1.313926 -0.545488 18 1 0 -0.769858 2.275499 -0.010502 19 1 0 -0.920938 1.555835 -1.594408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425493 0.000000 3 C 2.441568 1.389532 0.000000 4 C 2.789812 2.407285 1.404265 0.000000 5 C 2.407285 2.789812 2.432106 1.394625 0.000000 6 C 1.389532 2.441568 2.827410 2.432106 1.404265 7 H 3.433855 2.158425 1.088114 2.167028 3.416742 8 H 3.879070 3.392397 2.158666 1.089528 2.156216 9 H 3.392397 3.879070 3.417450 2.156216 1.089528 10 H 2.158425 3.433855 3.915502 3.416742 2.167028 11 S 2.528684 2.528683 3.809554 4.742273 4.742275 12 O 3.060165 3.060160 4.038666 4.795879 4.795886 13 O 3.759613 3.759613 5.066754 6.091496 6.091497 14 C 1.494836 2.445489 3.742105 4.268424 3.815059 15 H 2.175457 3.027874 4.327861 4.887041 4.420837 16 H 2.176591 3.350364 4.529961 4.820796 4.110130 17 C 2.445489 1.494836 2.563892 3.815060 4.268425 18 H 3.350367 2.176591 2.766417 4.110132 4.820802 19 H 3.027868 2.175457 3.151656 4.420837 4.887036 6 7 8 9 10 6 C 0.000000 7 H 3.915502 0.000000 8 H 3.417450 2.487028 0.000000 9 H 2.158666 4.313563 2.482528 0.000000 10 H 1.088114 5.003576 4.313563 2.487028 0.000000 11 S 3.809559 4.338129 5.741196 5.741200 4.338137 12 O 4.038678 4.539006 5.695091 5.695102 4.539027 13 O 5.066756 5.477407 7.091225 7.091227 5.477410 14 C 2.563892 4.600175 5.355013 4.706659 2.830782 15 H 3.151653 5.140803 5.968992 5.282470 3.295340 16 H 2.766418 5.456006 5.885306 4.831036 2.645154 17 C 3.742106 2.830781 4.706659 5.355015 4.600177 18 H 4.529967 2.645149 4.831037 5.885313 5.456013 19 H 4.327853 3.295348 5.282472 5.968986 5.140793 11 12 13 14 15 11 S 0.000000 12 O 1.445400 0.000000 13 O 1.443028 2.487148 0.000000 14 C 1.788821 2.639368 2.677387 0.000000 15 H 2.446072 3.583204 2.844108 1.105734 0.000000 16 H 2.452186 2.875745 3.212473 1.105069 1.746282 17 C 1.788821 2.639366 2.677388 2.627780 3.065768 18 H 2.452185 2.875744 3.212472 3.630450 4.148470 19 H 2.446072 3.583203 2.844111 3.065765 3.111477 16 17 18 19 16 H 0.000000 17 C 3.630450 0.000000 18 H 4.550987 1.105069 0.000000 19 H 4.148467 1.105734 1.746282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571681 0.7255886 0.6483999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7631090101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915671944897E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229859 0.000003393 0.001273203 2 6 0.000229879 -0.000003509 0.001273182 3 6 0.000583947 -0.000045818 -0.000119696 4 6 0.001056968 0.000011220 -0.001799436 5 6 0.001056909 -0.000011016 -0.001799308 6 6 0.000583865 0.000045840 -0.000119504 7 1 0.000048327 -0.000003869 -0.000009645 8 1 0.000107931 -0.000004748 -0.000270586 9 1 0.000107924 0.000004777 -0.000270563 10 1 0.000048314 0.000003871 -0.000009617 11 16 -0.001426943 -0.000000026 0.000197896 12 8 -0.003900250 -0.000000098 0.000356761 13 8 0.000594236 0.000000166 -0.002905063 14 6 0.000258496 -0.000169782 0.001712684 15 1 0.000051809 -0.000109070 0.000168303 16 1 0.000029207 0.000036359 0.000220110 17 6 0.000258504 0.000169634 0.001712821 18 1 0.000029211 -0.000036388 0.000220126 19 1 0.000051807 0.000109066 0.000168332 ------------------------------------------------------------------- Cartesian Forces: Max 0.003900250 RMS 0.000892459 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003719011 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52227 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694359 -0.712649 -0.397031 2 6 0 0.694367 0.712687 -0.396942 3 6 0 1.860221 1.413558 -0.113181 4 6 0 3.024300 0.697280 0.209003 5 6 0 3.024294 -0.697342 0.208910 6 6 0 1.860207 -1.413567 -0.113364 7 1 0 1.867073 2.501651 -0.108599 8 1 0 3.930853 1.241258 0.472275 9 1 0 3.930843 -1.241362 0.472108 10 1 0 1.867049 -2.501661 -0.108924 11 16 0 -1.674776 0.000002 0.137729 12 8 0 -1.545575 -0.000081 1.577303 13 8 0 -2.995682 0.000043 -0.443628 14 6 0 -0.666642 -1.314810 -0.535726 15 1 0 -0.917578 -1.563342 -1.583678 16 1 0 -0.767865 -2.273530 0.004716 17 6 0 -0.666627 1.314881 -0.535572 18 1 0 -0.767841 2.273540 0.004979 19 1 0 -0.917556 1.563536 -1.583497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425336 0.000000 3 C 2.441425 1.389588 0.000000 4 C 2.789946 2.407487 1.404257 0.000000 5 C 2.407487 2.789946 2.432017 1.394622 0.000000 6 C 1.389588 2.441425 2.827125 2.432017 1.404257 7 H 3.433682 2.158419 1.088124 2.166979 3.416655 8 H 3.879218 3.392605 2.158695 1.089524 2.156242 9 H 3.392605 3.879218 3.417403 2.156242 1.089524 10 H 2.158419 3.433682 3.915227 3.416655 2.166979 11 S 2.531134 2.531132 3.815402 4.751062 4.751064 12 O 3.069699 3.069695 4.056545 4.821029 4.821035 13 O 3.758524 3.758524 5.068235 6.095264 6.095265 14 C 1.494711 2.445885 3.742669 4.269213 3.815594 15 H 2.174892 3.031009 4.329025 4.884928 4.416071 16 H 2.176202 3.349171 4.529388 4.821615 4.111756 17 C 2.445885 1.494711 2.563808 3.815595 4.269214 18 H 3.349174 2.176202 2.767714 4.111758 4.821620 19 H 3.031004 2.174891 3.146485 4.416071 4.884923 6 7 8 9 10 6 C 0.000000 7 H 3.915227 0.000000 8 H 3.417403 2.487005 0.000000 9 H 2.158695 4.313527 2.482620 0.000000 10 H 1.088124 5.003312 4.313527 2.487005 0.000000 11 S 3.815407 4.343227 5.751149 5.751153 4.343234 12 O 4.056557 4.554899 5.723048 5.723058 4.554917 13 O 5.068237 5.478747 7.096223 7.096225 5.478750 14 C 2.563808 4.600818 5.355979 4.707228 2.830260 15 H 3.146482 5.143375 5.966574 5.276089 3.287780 16 H 2.767715 5.455098 5.886451 4.833393 2.647212 17 C 3.742670 2.830259 4.707229 5.355981 4.600819 18 H 4.529393 2.647208 4.833395 5.886458 5.455105 19 H 4.329018 3.287787 5.276091 5.966569 5.143366 11 12 13 14 15 11 S 0.000000 12 O 1.445360 0.000000 13 O 1.443180 2.487362 0.000000 14 C 1.788465 2.639304 2.676144 0.000000 15 H 2.445534 3.581894 2.839437 1.105866 0.000000 16 H 2.451353 2.871660 3.214547 1.105201 1.746361 17 C 1.788464 2.639302 2.676144 2.629691 3.073381 18 H 2.451352 2.871659 3.214547 3.630270 4.155469 19 H 2.445534 3.581893 2.839439 3.073378 3.126877 16 17 18 19 16 H 0.000000 17 C 3.630269 0.000000 18 H 4.547071 1.105201 0.000000 19 H 4.155467 1.105866 1.746361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605466 0.7236418 0.6464833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6564890813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920176133082E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226397 0.000003489 0.001224423 2 6 0.000226415 -0.000003606 0.001224404 3 6 0.000560835 -0.000044934 -0.000127827 4 6 0.001000216 0.000011428 -0.001742861 5 6 0.001000165 -0.000011227 -0.001742745 6 6 0.000560765 0.000044955 -0.000127652 7 1 0.000046479 -0.000003792 -0.000010835 8 1 0.000101170 -0.000004633 -0.000261176 9 1 0.000101164 0.000004661 -0.000261154 10 1 0.000046468 0.000003794 -0.000010809 11 16 -0.001358373 -0.000000025 0.000207500 12 8 -0.003802700 -0.000000091 0.000324395 13 8 0.000629888 0.000000169 -0.002817411 14 6 0.000252196 -0.000165152 0.001678402 15 1 0.000049249 -0.000106996 0.000166509 16 1 0.000029105 0.000037029 0.000215882 17 6 0.000252204 0.000165000 0.001678525 18 1 0.000029109 -0.000037059 0.000215895 19 1 0.000049247 0.000106991 0.000166536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003802700 RMS 0.000866425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003823731 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.76656 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695587 -0.712568 -0.389822 2 6 0 0.695595 0.712606 -0.389734 3 6 0 1.863481 1.413415 -0.113987 4 6 0 3.030220 0.697281 0.198695 5 6 0 3.030214 -0.697342 0.198603 6 6 0 1.863467 -1.413424 -0.114169 7 1 0 1.870318 2.501518 -0.109415 8 1 0 3.938964 1.241304 0.454194 9 1 0 3.938953 -1.241407 0.454029 10 1 0 1.870293 -2.501528 -0.109738 11 16 0 -1.677701 0.000002 0.138167 12 8 0 -1.562501 -0.000082 1.578892 13 8 0 -2.992951 0.000044 -0.456242 14 6 0 -0.665098 -1.315768 -0.525720 15 1 0 -0.914275 -1.571138 -1.572588 16 1 0 -0.765802 -2.271488 0.020373 17 6 0 -0.665083 1.315838 -0.525565 18 1 0 -0.765777 2.271496 0.020638 19 1 0 -0.914253 1.571331 -1.572404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425174 0.000000 3 C 2.441284 1.389650 0.000000 4 C 2.790079 2.407688 1.404243 0.000000 5 C 2.407688 2.790079 2.431928 1.394624 0.000000 6 C 1.389650 2.441284 2.826840 2.431928 1.404243 7 H 3.433507 2.158416 1.088134 2.166928 3.416569 8 H 3.879365 3.392813 2.158722 1.089520 2.156271 9 H 3.392813 3.879365 3.417354 2.156271 1.089520 10 H 2.158416 3.433507 3.914951 3.416569 2.166928 11 S 2.533580 2.533579 3.821164 4.759663 4.759665 12 O 3.079357 3.079353 4.074453 4.846066 4.846071 13 O 3.757331 3.757331 5.069486 6.098662 6.098662 14 C 1.494584 2.446278 3.743217 4.269956 3.816075 15 H 2.174335 3.034190 4.330242 4.882849 4.411307 16 H 2.175810 3.347937 4.528763 4.822362 4.113324 17 C 2.446278 1.494584 2.563699 3.816075 4.269957 18 H 3.347940 2.175811 2.769012 4.113326 4.822367 19 H 3.034185 2.174334 3.141294 4.411307 4.882844 6 7 8 9 10 6 C 0.000000 7 H 3.914951 0.000000 8 H 3.417354 2.486984 0.000000 9 H 2.158722 4.313491 2.482711 0.000000 10 H 1.088134 5.003046 4.313491 2.486984 0.000000 11 S 3.821168 4.348255 5.760871 5.760874 4.348261 12 O 4.074464 4.570846 5.750835 5.750844 4.570863 13 O 5.069487 5.479876 7.100779 7.100780 5.479879 14 C 2.563699 4.601447 5.356887 4.707730 2.829713 15 H 3.141291 5.146004 5.964193 5.269698 3.280149 16 H 2.769012 5.454132 5.887506 4.835684 2.649310 17 C 3.743218 2.829713 4.707730 5.356888 4.601448 18 H 4.528768 2.649306 4.835685 5.887512 5.454138 19 H 4.330236 3.280156 5.269699 5.964188 5.145996 11 12 13 14 15 11 S 0.000000 12 O 1.445323 0.000000 13 O 1.443330 2.487560 0.000000 14 C 1.788117 2.639272 2.674899 0.000000 15 H 2.444992 3.580536 2.834737 1.105999 0.000000 16 H 2.450531 2.867577 3.216708 1.105333 1.746442 17 C 1.788117 2.639270 2.674900 2.631605 3.081068 18 H 2.450531 2.867576 3.216708 3.630028 4.162482 19 H 2.444992 3.580536 2.834739 3.081066 3.142469 16 17 18 19 16 H 0.000000 17 C 3.630027 0.000000 18 H 4.542984 1.105333 0.000000 19 H 4.162480 1.105999 1.746442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637971 0.7217337 0.6446097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5516164329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000361 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924549009499E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.87D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222228 0.000003399 0.001178252 2 6 0.000222244 -0.000003514 0.001178230 3 6 0.000537546 -0.000044054 -0.000133949 4 6 0.000945828 0.000011528 -0.001688121 5 6 0.000945783 -0.000011332 -0.001688016 6 6 0.000537486 0.000044075 -0.000133790 7 1 0.000044590 -0.000003717 -0.000011729 8 1 0.000094723 -0.000004536 -0.000252184 9 1 0.000094718 0.000004564 -0.000252165 10 1 0.000044580 0.000003719 -0.000011706 11 16 -0.001292488 -0.000000023 0.000213525 12 8 -0.003702127 -0.000000085 0.000291054 13 8 0.000662199 0.000000171 -0.002730334 14 6 0.000245559 -0.000160938 0.001644034 15 1 0.000046869 -0.000104986 0.000164706 16 1 0.000028912 0.000037711 0.000211654 17 6 0.000245566 0.000160781 0.001644144 18 1 0.000028916 -0.000037740 0.000211665 19 1 0.000046868 0.000104978 0.000164732 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702127 RMS 0.000840675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003942224 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01085 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696826 -0.712486 -0.382673 2 6 0 0.696834 0.712523 -0.382584 3 6 0 1.866699 1.413273 -0.114848 4 6 0 3.035991 0.697285 0.188407 5 6 0 3.035985 -0.697344 0.188316 6 6 0 1.866684 -1.413282 -0.115030 7 1 0 1.873523 2.501386 -0.110312 8 1 0 3.946837 1.241350 0.436198 9 1 0 3.946825 -1.241451 0.436034 10 1 0 1.873498 -2.501395 -0.110634 11 16 0 -1.680564 0.000002 0.138630 12 8 0 -1.579472 -0.000082 1.580380 13 8 0 -2.989997 0.000045 -0.468839 14 6 0 -0.663548 -1.316729 -0.515623 15 1 0 -0.911044 -1.579034 -1.561315 16 1 0 -0.763695 -2.269357 0.036212 17 6 0 -0.663532 1.316798 -0.515468 18 1 0 -0.763670 2.269363 0.036477 19 1 0 -0.911022 1.579227 -1.561130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425009 0.000000 3 C 2.441143 1.389718 0.000000 4 C 2.790211 2.407887 1.404225 0.000000 5 C 2.407887 2.790211 2.431839 1.394629 0.000000 6 C 1.389718 2.441143 2.826554 2.431839 1.404225 7 H 3.433332 2.158416 1.088144 2.166875 3.416485 8 H 3.879509 3.393019 2.158746 1.089517 2.156301 9 H 3.393019 3.879509 3.417302 2.156300 1.089517 10 H 2.158416 3.433332 3.914676 3.416485 2.166875 11 S 2.536016 2.536015 3.826834 4.768079 4.768081 12 O 3.089114 3.089110 4.092367 4.870976 4.870981 13 O 3.756033 3.756033 5.070504 6.101692 6.101693 14 C 1.494457 2.446671 3.743752 4.270655 3.816505 15 H 2.173787 3.037419 4.331515 4.880803 4.406543 16 H 2.175416 3.346662 4.528085 4.823043 4.114842 17 C 2.446671 1.494457 2.563566 3.816505 4.270656 18 H 3.346664 2.175416 2.770312 4.114844 4.823047 19 H 3.037414 2.173786 3.136081 4.406543 4.880799 6 7 8 9 10 6 C 0.000000 7 H 3.914676 0.000000 8 H 3.417302 2.486965 0.000000 9 H 2.158746 4.313456 2.482801 0.000000 10 H 1.088144 5.002781 4.313456 2.486965 0.000000 11 S 3.826838 4.353209 5.770367 5.770370 4.353214 12 O 4.092376 4.586824 5.778442 5.778450 4.586839 13 O 5.070505 5.480791 7.104899 7.104900 5.480793 14 C 2.563567 4.602065 5.357740 4.708170 2.829143 15 H 3.136079 5.148694 5.961848 5.263294 3.272445 16 H 2.770313 5.453107 5.888477 4.837918 2.651450 17 C 3.743752 2.829143 4.708170 5.357741 4.602066 18 H 4.528089 2.651447 4.837919 5.888483 5.453112 19 H 4.331509 3.272451 5.263295 5.961843 5.148686 11 12 13 14 15 11 S 0.000000 12 O 1.445290 0.000000 13 O 1.443479 2.487745 0.000000 14 C 1.787778 2.639262 2.673657 0.000000 15 H 2.444448 3.579124 2.830024 1.106132 0.000000 16 H 2.449720 2.863487 3.218956 1.105465 1.746524 17 C 1.787777 2.639260 2.673658 2.633526 3.088835 18 H 2.449720 2.863485 3.218956 3.629724 4.169511 19 H 2.444448 3.579123 2.830027 3.088833 3.158262 16 17 18 19 16 H 0.000000 17 C 3.629723 0.000000 18 H 4.538720 1.105464 0.000000 19 H 4.169509 1.106133 1.746524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669273 0.7198654 0.6427788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4485948872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000354 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928792549448E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.12D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217499 0.000003267 0.001134274 2 6 0.000217512 -0.000003382 0.001134251 3 6 0.000514427 -0.000043183 -0.000138410 4 6 0.000893643 0.000011649 -0.001634976 5 6 0.000893605 -0.000011458 -0.001634882 6 6 0.000514376 0.000043204 -0.000138267 7 1 0.000042686 -0.000003644 -0.000012388 8 1 0.000088572 -0.000004453 -0.000243554 9 1 0.000088568 0.000004480 -0.000243537 10 1 0.000042678 0.000003646 -0.000012366 11 16 -0.001229169 -0.000000021 0.000216856 12 8 -0.003599721 -0.000000078 0.000257385 13 8 0.000691337 0.000000170 -0.002643828 14 6 0.000238704 -0.000156916 0.001609419 15 1 0.000044647 -0.000102975 0.000162862 16 1 0.000028640 0.000038388 0.000207374 17 6 0.000238710 0.000156757 0.001609519 18 1 0.000028643 -0.000038417 0.000207383 19 1 0.000044645 0.000102966 0.000162886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003599721 RMS 0.000815243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004074177 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25514 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698073 -0.712402 -0.375575 2 6 0 0.698081 0.712439 -0.375487 3 6 0 1.869870 1.413130 -0.115760 4 6 0 3.041614 0.697289 0.178136 5 6 0 3.041607 -0.697348 0.178045 6 6 0 1.869856 -1.413139 -0.115940 7 1 0 1.876683 2.501253 -0.111280 8 1 0 3.954479 1.241395 0.418274 9 1 0 3.954467 -1.241493 0.418112 10 1 0 1.876657 -2.501263 -0.111599 11 16 0 -1.683365 0.000002 0.139111 12 8 0 -1.596476 -0.000083 1.581757 13 8 0 -2.986822 0.000045 -0.481417 14 6 0 -0.661994 -1.317693 -0.505436 15 1 0 -0.907881 -1.587034 -1.549859 16 1 0 -0.761549 -2.267135 0.052230 17 6 0 -0.661978 1.317761 -0.505280 18 1 0 -0.761524 2.267139 0.052497 19 1 0 -0.907860 1.587226 -1.549672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424841 0.000000 3 C 2.441004 1.389791 0.000000 4 C 2.790342 2.408085 1.404203 0.000000 5 C 2.408085 2.790342 2.431749 1.394637 0.000000 6 C 1.389791 2.441004 2.826269 2.431749 1.404203 7 H 3.433155 2.158418 1.088154 2.166821 3.416402 8 H 3.879652 3.393225 2.158767 1.089514 2.156332 9 H 3.393225 3.879652 3.417249 2.156332 1.089514 10 H 2.158418 3.433155 3.914401 3.416402 2.166821 11 S 2.538438 2.538437 3.832411 4.776312 4.776314 12 O 3.098952 3.098949 4.110267 4.895749 4.895753 13 O 3.754628 3.754628 5.071289 6.104359 6.104359 14 C 1.494330 2.447065 3.744273 4.271315 3.816888 15 H 2.173249 3.040697 4.332843 4.878792 4.401778 16 H 2.175019 3.345343 4.527355 4.823662 4.116316 17 C 2.447065 1.494330 2.563412 3.816888 4.271316 18 H 3.345345 2.175020 2.771620 4.116318 4.823666 19 H 3.040693 2.173249 3.130847 4.401778 4.878788 6 7 8 9 10 6 C 0.000000 7 H 3.914401 0.000000 8 H 3.417249 2.486947 0.000000 9 H 2.158767 4.313420 2.482889 0.000000 10 H 1.088154 5.002516 4.313420 2.486947 0.000000 11 S 3.832414 4.358084 5.779643 5.779646 4.358089 12 O 4.110275 4.602813 5.805864 5.805871 4.602827 13 O 5.071290 5.481489 7.108589 7.108590 5.481490 14 C 2.563412 4.602672 5.358544 4.708551 2.828550 15 H 3.130844 5.151446 5.959539 5.256875 3.264669 16 H 2.771621 5.452021 5.889371 4.840105 2.653637 17 C 3.744274 2.828549 4.708552 5.358545 4.602673 18 H 4.527359 2.653634 4.840106 5.889376 5.452026 19 H 4.332838 3.264674 5.256876 5.959534 5.151440 11 12 13 14 15 11 S 0.000000 12 O 1.445260 0.000000 13 O 1.443625 2.487920 0.000000 14 C 1.787446 2.639267 2.672422 0.000000 15 H 2.443906 3.577652 2.825311 1.106265 0.000000 16 H 2.448919 2.859385 3.221292 1.105596 1.746608 17 C 1.787445 2.639265 2.672422 2.635454 3.096683 18 H 2.448919 2.859384 3.221293 3.629355 4.176555 19 H 2.443906 3.577651 2.825313 3.096681 3.174260 16 17 18 19 16 H 0.000000 17 C 3.629354 0.000000 18 H 4.534274 1.105596 0.000000 19 H 4.176553 1.106265 1.746608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699434 0.7180373 0.6409902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3474960056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932908703155E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212382 0.000003078 0.001092171 2 6 0.000212394 -0.000003192 0.001092154 3 6 0.000491588 -0.000042320 -0.000141534 4 6 0.000843587 0.000011769 -0.001583224 5 6 0.000843554 -0.000011583 -0.001583141 6 6 0.000491544 0.000042339 -0.000141402 7 1 0.000040786 -0.000003572 -0.000012856 8 1 0.000082700 -0.000004381 -0.000235234 9 1 0.000082697 0.000004407 -0.000235218 10 1 0.000040780 0.000003574 -0.000012838 11 16 -0.001168298 -0.000000022 0.000218149 12 8 -0.003496331 -0.000000070 0.000223857 13 8 0.000717464 0.000000169 -0.002557953 14 6 0.000231711 -0.000152959 0.001574501 15 1 0.000042561 -0.000100926 0.000160959 16 1 0.000028301 0.000039051 0.000203016 17 6 0.000231717 0.000152800 0.001574590 18 1 0.000028303 -0.000039078 0.000203022 19 1 0.000042560 0.000100915 0.000160981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496331 RMS 0.000790153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004218671 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.49943 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699325 -0.712317 -0.368526 2 6 0 0.699334 0.712353 -0.368438 3 6 0 1.872993 1.412988 -0.116716 4 6 0 3.047090 0.697296 0.167878 5 6 0 3.047083 -0.697353 0.167788 6 6 0 1.872979 -1.412997 -0.116896 7 1 0 1.879795 2.501122 -0.112308 8 1 0 3.961894 1.241439 0.400415 9 1 0 3.961882 -1.241536 0.400254 10 1 0 1.879769 -2.501131 -0.112626 11 16 0 -1.686105 0.000002 0.139609 12 8 0 -1.613504 -0.000083 1.583018 13 8 0 -2.983428 0.000046 -0.493971 14 6 0 -0.660437 -1.318661 -0.495161 15 1 0 -0.904783 -1.595135 -1.538220 16 1 0 -0.759368 -2.264820 0.068427 17 6 0 -0.660421 1.318728 -0.495004 18 1 0 -0.759343 2.264821 0.068694 19 1 0 -0.904762 1.595327 -1.538032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424671 0.000000 3 C 2.440867 1.389867 0.000000 4 C 2.790472 2.408282 1.404177 0.000000 5 C 2.408282 2.790472 2.431659 1.394648 0.000000 6 C 1.389867 2.440867 2.825985 2.431660 1.404177 7 H 3.432979 2.158422 1.088163 2.166765 3.416321 8 H 3.879793 3.393430 2.158787 1.089510 2.156365 9 H 3.393430 3.879793 3.417193 2.156365 1.089510 10 H 2.158422 3.432979 3.914127 3.416321 2.166765 11 S 2.540842 2.540841 3.837892 4.784366 4.784367 12 O 3.108855 3.108852 4.128139 4.920375 4.920379 13 O 3.753115 3.753115 5.071840 6.106664 6.106665 14 C 1.494203 2.447458 3.744783 4.271938 3.817228 15 H 2.172721 3.044024 4.334227 4.876814 4.397013 16 H 2.174621 3.343983 4.526574 4.824224 4.117753 17 C 2.447458 1.494203 2.563236 3.817228 4.271939 18 H 3.343984 2.174622 2.772939 4.117755 4.824228 19 H 3.044021 2.172721 3.125590 4.397013 4.876810 6 7 8 9 10 6 C 0.000000 7 H 3.914127 0.000000 8 H 3.417193 2.486930 0.000000 9 H 2.158787 4.313385 2.482975 0.000000 10 H 1.088163 5.002252 4.313385 2.486930 0.000000 11 S 3.837895 4.362878 5.788703 5.788705 4.362882 12 O 4.128146 4.618798 5.833094 5.833101 4.618810 13 O 5.071840 5.481969 7.111855 7.111856 5.481970 14 C 2.563236 4.603270 5.359302 4.708880 2.827934 15 H 3.125588 5.154263 5.957265 5.250442 3.256820 16 H 2.772940 5.450875 5.890194 4.842253 2.655874 17 C 3.744783 2.827934 4.708880 5.359302 4.603270 18 H 4.526578 2.655871 4.842255 5.890198 5.450880 19 H 4.334222 3.256825 5.250443 5.957261 5.154256 11 12 13 14 15 11 S 0.000000 12 O 1.445233 0.000000 13 O 1.443770 2.488086 0.000000 14 C 1.787120 2.639282 2.671194 0.000000 15 H 2.443366 3.576116 2.820607 1.106398 0.000000 16 H 2.448127 2.855270 3.223717 1.105728 1.746694 17 C 1.787120 2.639281 2.671195 2.637389 3.104611 18 H 2.448127 2.855269 3.223717 3.628920 4.183610 19 H 2.443366 3.576115 2.820609 3.104610 3.190463 16 17 18 19 16 H 0.000000 17 C 3.628920 0.000000 18 H 4.529641 1.105728 0.000000 19 H 4.183609 1.106398 1.746694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728507 0.7162496 0.6392435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2483685970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000341 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936899408176E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206974 0.000002871 0.001051697 2 6 0.000206985 -0.000002983 0.001051678 3 6 0.000469156 -0.000041464 -0.000143559 4 6 0.000795556 0.000011891 -0.001532717 5 6 0.000795527 -0.000011710 -0.001532640 6 6 0.000469120 0.000041484 -0.000143442 7 1 0.000038907 -0.000003502 -0.000013174 8 1 0.000077093 -0.000004318 -0.000227183 9 1 0.000077089 0.000004343 -0.000227168 10 1 0.000038900 0.000003504 -0.000013156 11 16 -0.001109761 -0.000000019 0.000217893 12 8 -0.003392566 -0.000000064 0.000190812 13 8 0.000740734 0.000000166 -0.002472795 14 6 0.000224640 -0.000149000 0.001539267 15 1 0.000040596 -0.000098816 0.000158989 16 1 0.000027904 0.000039690 0.000198567 17 6 0.000224646 0.000148839 0.001539348 18 1 0.000027907 -0.000039718 0.000198573 19 1 0.000040595 0.000098806 0.000159010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392566 RMS 0.000765425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004375247 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74373 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700582 -0.712232 -0.361521 2 6 0 0.700590 0.712267 -0.361433 3 6 0 1.876066 1.412847 -0.117713 4 6 0 3.052421 0.697303 0.157632 5 6 0 3.052414 -0.697359 0.157542 6 6 0 1.876051 -1.412855 -0.117892 7 1 0 1.882856 2.500990 -0.113390 8 1 0 3.969088 1.241483 0.382615 9 1 0 3.969075 -1.241577 0.382454 10 1 0 1.882829 -2.500999 -0.113707 11 16 0 -1.688784 0.000002 0.140120 12 8 0 -1.630548 -0.000083 1.584157 13 8 0 -2.979817 0.000047 -0.506498 14 6 0 -0.658878 -1.319632 -0.484798 15 1 0 -0.901746 -1.603338 -1.526400 16 1 0 -0.757154 -2.262408 0.084799 17 6 0 -0.658862 1.319697 -0.484641 18 1 0 -0.757129 2.262408 0.085067 19 1 0 -0.901725 1.603529 -1.526210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424499 0.000000 3 C 2.440731 1.389948 0.000000 4 C 2.790602 2.408477 1.404147 0.000000 5 C 2.408477 2.790602 2.431570 1.394662 0.000000 6 C 1.389948 2.440731 2.825703 2.431570 1.404147 7 H 3.432803 2.158427 1.088173 2.166708 3.416242 8 H 3.879932 3.393634 2.158804 1.089507 2.156399 9 H 3.393634 3.879932 3.417136 2.156399 1.089507 10 H 2.158427 3.432803 3.913854 3.416242 2.166708 11 S 2.543225 2.543224 3.843276 4.792240 4.792242 12 O 3.118812 3.118809 4.145971 4.944848 4.944852 13 O 3.751492 3.751493 5.072155 6.108611 6.108612 14 C 1.494076 2.447853 3.745281 4.272527 3.817527 15 H 2.172203 3.047401 4.335667 4.874869 4.392248 16 H 2.174222 3.342578 4.525744 4.824734 4.119160 17 C 2.447853 1.494076 2.563040 3.817528 4.272527 18 H 3.342580 2.174222 2.774272 4.119161 4.824737 19 H 3.047398 2.172203 3.120312 4.392248 4.874866 6 7 8 9 10 6 C 0.000000 7 H 3.913854 0.000000 8 H 3.417136 2.486914 0.000000 9 H 2.158804 4.313349 2.483059 0.000000 10 H 1.088173 5.001989 4.313349 2.486914 0.000000 11 S 3.843278 4.367588 5.797551 5.797553 4.367592 12 O 4.145978 4.634764 5.860129 5.860135 4.634775 13 O 5.072155 5.482229 7.114700 7.114701 5.482230 14 C 2.563040 4.603858 5.360017 4.709158 2.827298 15 H 3.120310 5.157142 5.955028 5.243996 3.248901 16 H 2.774273 5.449669 5.890951 4.844371 2.658165 17 C 3.745282 2.827298 4.709158 5.360017 4.603858 18 H 4.525747 2.658162 4.844372 5.890955 5.449673 19 H 4.335663 3.248905 5.243997 5.955024 5.157136 11 12 13 14 15 11 S 0.000000 12 O 1.445210 0.000000 13 O 1.443911 2.488245 0.000000 14 C 1.786802 2.639304 2.669977 0.000000 15 H 2.442830 3.574513 2.815923 1.106530 0.000000 16 H 2.447344 2.851141 3.226231 1.105860 1.746781 17 C 1.786802 2.639302 2.669978 2.639329 3.112618 18 H 2.447344 2.851140 3.226231 3.628416 4.190671 19 H 2.442830 3.574512 2.815925 3.112616 3.206866 16 17 18 19 16 H 0.000000 17 C 3.628416 0.000000 18 H 4.524816 1.105860 0.000000 19 H 4.190670 1.106530 1.746781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756537 0.7145022 0.6375382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1512464974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940766597225E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.02D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201419 0.000002529 0.001012668 2 6 0.000201429 -0.000002638 0.001012652 3 6 0.000447065 -0.000040615 -0.000144727 4 6 0.000749531 0.000011900 -0.001483306 5 6 0.000749507 -0.000011725 -0.001483240 6 6 0.000447034 0.000040635 -0.000144618 7 1 0.000037055 -0.000003433 -0.000013369 8 1 0.000071735 -0.000004261 -0.000219370 9 1 0.000071732 0.000004287 -0.000219357 10 1 0.000037050 0.000003435 -0.000013354 11 16 -0.001053456 -0.000000018 0.000216441 12 8 -0.003288866 -0.000000056 0.000158485 13 8 0.000761304 0.000000162 -0.002388448 14 6 0.000217529 -0.000144984 0.001503742 15 1 0.000038736 -0.000096644 0.000156952 16 1 0.000027462 0.000040304 0.000194029 17 6 0.000217534 0.000144823 0.001503815 18 1 0.000027464 -0.000040331 0.000194034 19 1 0.000038735 0.000096632 0.000156972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003288866 RMS 0.000741072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004544073 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.98802 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701841 -0.712146 -0.354557 2 6 0 0.701849 0.712180 -0.354470 3 6 0 1.879086 1.412706 -0.118746 4 6 0 3.057609 0.697312 0.147396 5 6 0 3.057602 -0.697367 0.147307 6 6 0 1.879071 -1.412715 -0.118925 7 1 0 1.885863 2.500859 -0.114519 8 1 0 3.976063 1.241525 0.364867 9 1 0 3.976050 -1.241617 0.364708 10 1 0 1.885836 -2.500868 -0.114835 11 16 0 -1.691403 0.000002 0.140643 12 8 0 -1.647602 -0.000084 1.585170 13 8 0 -2.975990 0.000048 -0.518994 14 6 0 -0.657318 -1.320605 -0.474349 15 1 0 -0.898766 -1.611638 -1.514398 16 1 0 -0.754909 -2.259898 0.101343 17 6 0 -0.657303 1.320669 -0.474191 18 1 0 -0.754884 2.259895 0.101611 19 1 0 -0.898745 1.611828 -1.514206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424326 0.000000 3 C 2.440596 1.390032 0.000000 4 C 2.790730 2.408671 1.404115 0.000000 5 C 2.408671 2.790730 2.431480 1.394679 0.000000 6 C 1.390032 2.440596 2.825421 2.431480 1.404115 7 H 3.432627 2.158435 1.088182 2.166650 3.416164 8 H 3.880069 3.393837 2.158819 1.089504 2.156434 9 H 3.393837 3.880069 3.417078 2.156434 1.089504 10 H 2.158435 3.432627 3.913583 3.416164 2.166650 11 S 2.545584 2.545583 3.848560 4.799938 4.799940 12 O 3.128811 3.128808 4.163753 4.969162 4.969165 13 O 3.749760 3.749760 5.072234 6.110202 6.110202 14 C 1.493950 2.448248 3.745769 4.273083 3.817789 15 H 2.171695 3.050825 4.337161 4.872958 4.387483 16 H 2.173822 3.341131 4.524864 4.825195 4.120541 17 C 2.448248 1.493950 2.562826 3.817789 4.273084 18 H 3.341132 2.173822 2.775623 4.120542 4.825198 19 H 3.050822 2.171695 3.115013 4.387483 4.872955 6 7 8 9 10 6 C 0.000000 7 H 3.913583 0.000000 8 H 3.417078 2.486900 0.000000 9 H 2.158819 4.313313 2.483142 0.000000 10 H 1.088182 5.001728 4.313313 2.486900 0.000000 11 S 3.848562 4.372212 5.806189 5.806191 4.372215 12 O 4.163759 4.650703 5.886964 5.886969 4.650712 13 O 5.072235 5.482269 7.117128 7.117129 5.482269 14 C 2.562826 4.604437 5.360692 4.709391 2.826643 15 H 3.115011 5.160083 5.952826 5.237537 3.240913 16 H 2.775624 5.448402 5.891647 4.846466 2.660514 17 C 3.745770 2.826642 4.709391 5.360692 4.604437 18 H 4.524867 2.660512 4.846467 5.891651 5.448406 19 H 4.337157 3.240918 5.237538 5.952823 5.160078 11 12 13 14 15 11 S 0.000000 12 O 1.445191 0.000000 13 O 1.444051 2.488397 0.000000 14 C 1.786491 2.639329 2.668774 0.000000 15 H 2.442297 3.572840 2.811266 1.106661 0.000000 16 H 2.446571 2.846999 3.228834 1.105991 1.746869 17 C 1.786490 2.639328 2.668775 2.641274 3.120699 18 H 2.446571 2.846998 3.228834 3.627841 4.197733 19 H 2.442298 3.572839 2.811268 3.120697 3.223466 16 17 18 19 16 H 0.000000 17 C 3.627840 0.000000 18 H 4.519793 1.105991 0.000000 19 H 4.197731 1.106661 1.746870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783562 0.7127953 0.6358738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0561537109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944512202768E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.25D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195705 0.000002183 0.000974913 2 6 0.000195713 -0.000002291 0.000974900 3 6 0.000425502 -0.000039776 -0.000145159 4 6 0.000705364 0.000011928 -0.001434926 5 6 0.000705342 -0.000011758 -0.001434867 6 6 0.000425475 0.000039794 -0.000145062 7 1 0.000035239 -0.000003365 -0.000013468 8 1 0.000066615 -0.000004211 -0.000211769 9 1 0.000066613 0.000004235 -0.000211757 10 1 0.000035235 0.000003367 -0.000013454 11 16 -0.000999289 -0.000000016 0.000214054 12 8 -0.003185558 -0.000000049 0.000127068 13 8 0.000779309 0.000000157 -0.002305006 14 6 0.000210413 -0.000140906 0.001467969 15 1 0.000036971 -0.000094402 0.000154849 16 1 0.000026981 0.000040888 0.000189403 17 6 0.000210418 0.000140747 0.001468037 18 1 0.000026983 -0.000040914 0.000189406 19 1 0.000036970 0.000094389 0.000154868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185558 RMS 0.000717104 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004725592 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23231 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703101 -0.712059 -0.347633 2 6 0 0.703109 0.712093 -0.347545 3 6 0 1.882052 1.412567 -0.119814 4 6 0 3.062655 0.697322 0.137170 5 6 0 3.062647 -0.697376 0.137081 6 6 0 1.882037 -1.412575 -0.119992 7 1 0 1.888816 2.500730 -0.115690 8 1 0 3.982824 1.241567 0.347169 9 1 0 3.982811 -1.241657 0.347011 10 1 0 1.888788 -2.500738 -0.116005 11 16 0 -1.693963 0.000002 0.141175 12 8 0 -1.664660 -0.000084 1.586054 13 8 0 -2.971948 0.000049 -0.531454 14 6 0 -0.655758 -1.321579 -0.463816 15 1 0 -0.895843 -1.620034 -1.502215 16 1 0 -0.752636 -2.257286 0.118054 17 6 0 -0.655742 1.321642 -0.463658 18 1 0 -0.752611 2.257282 0.118322 19 1 0 -0.895822 1.620223 -1.502022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424152 0.000000 3 C 2.440463 1.390119 0.000000 4 C 2.790857 2.408863 1.404079 0.000000 5 C 2.408863 2.790857 2.431390 1.394698 0.000000 6 C 1.390119 2.440463 2.825142 2.431390 1.404079 7 H 3.432452 2.158443 1.088192 2.166591 3.416087 8 H 3.880204 3.394038 2.158832 1.089501 2.156469 9 H 3.394038 3.880204 3.417018 2.156469 1.089501 10 H 2.158443 3.432452 3.913313 3.416087 2.166591 11 S 2.547917 2.547916 3.853743 4.807461 4.807462 12 O 3.138845 3.138842 4.181475 4.993310 4.993313 13 O 3.747916 3.747916 5.072077 6.111438 6.111438 14 C 1.493824 2.448644 3.746247 4.273610 3.818016 15 H 2.171198 3.054296 4.338709 4.871080 4.382720 16 H 2.173422 3.339639 4.523935 4.825611 4.121902 17 C 2.448644 1.493824 2.562596 3.818016 4.273610 18 H 3.339640 2.173422 2.776995 4.121903 4.825614 19 H 3.054293 2.171198 3.109695 4.382720 4.871078 6 7 8 9 10 6 C 0.000000 7 H 3.913313 0.000000 8 H 3.417018 2.486886 0.000000 9 H 2.158832 4.313278 2.483224 0.000000 10 H 1.088192 5.001468 4.313278 2.486886 0.000000 11 S 3.853745 4.376748 5.814621 5.814623 4.376750 12 O 4.181481 4.666604 5.913595 5.913599 4.666612 13 O 5.072077 5.482087 7.119142 7.119143 5.482088 14 C 2.562596 4.605007 5.361329 4.709580 2.825970 15 H 3.109694 5.163087 5.950661 5.231067 3.232861 16 H 2.776996 5.447074 5.892287 4.848544 2.662926 17 C 3.746248 2.825969 4.709580 5.361330 4.605007 18 H 4.523937 2.662924 4.848545 5.892290 5.447078 19 H 4.338706 3.232865 5.231068 5.950658 5.163082 11 12 13 14 15 11 S 0.000000 12 O 1.445175 0.000000 13 O 1.444187 2.488542 0.000000 14 C 1.786186 2.639356 2.667585 0.000000 15 H 2.441770 3.571095 2.806644 1.106792 0.000000 16 H 2.445809 2.842846 3.231527 1.106122 1.746960 17 C 1.786185 2.639355 2.667586 2.643221 3.128850 18 H 2.445809 2.842845 3.231527 3.627190 4.204787 19 H 2.441770 3.571095 2.806646 3.128849 3.240256 16 17 18 19 16 H 0.000000 17 C 3.627190 0.000000 18 H 4.514568 1.106122 0.000000 19 H 4.204786 1.106792 1.746960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809614 0.7111286 0.6342501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9631078149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948138159568E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189910 0.000001785 0.000938324 2 6 0.000189917 -0.000001890 0.000938310 3 6 0.000404429 -0.000038941 -0.000145005 4 6 0.000663017 0.000011906 -0.001387489 5 6 0.000662998 -0.000011742 -0.001387435 6 6 0.000404406 0.000038960 -0.000144919 7 1 0.000033464 -0.000003298 -0.000013489 8 1 0.000061724 -0.000004164 -0.000204362 9 1 0.000061723 0.000004188 -0.000204352 10 1 0.000033461 0.000003300 -0.000013476 11 16 -0.000947177 -0.000000016 0.000210982 12 8 -0.003082886 -0.000000042 0.000096678 13 8 0.000794860 0.000000151 -0.002222575 14 6 0.000203313 -0.000136766 0.001431986 15 1 0.000035293 -0.000092096 0.000152682 16 1 0.000026468 0.000041440 0.000184696 17 6 0.000203317 0.000136608 0.001432046 18 1 0.000026469 -0.000041465 0.000184698 19 1 0.000035293 0.000092083 0.000152700 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082886 RMS 0.000693528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004919547 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.47660 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704361 -0.711972 -0.340745 2 6 0 0.704369 0.712005 -0.340657 3 6 0 1.884963 1.412428 -0.120914 4 6 0 3.067559 0.697333 0.126952 5 6 0 3.067551 -0.697386 0.126864 6 6 0 1.884947 -1.412436 -0.121091 7 1 0 1.891710 2.500601 -0.116899 8 1 0 3.989372 1.241608 0.329518 9 1 0 3.989358 -1.241696 0.329360 10 1 0 1.891683 -2.500609 -0.117213 11 16 0 -1.696462 0.000002 0.141716 12 8 0 -1.681718 -0.000084 1.586805 13 8 0 -2.967692 0.000050 -0.543877 14 6 0 -0.654198 -1.322553 -0.453201 15 1 0 -0.892974 -1.628521 -1.489851 16 1 0 -0.750337 -2.254571 0.134928 17 6 0 -0.654182 1.322615 -0.453042 18 1 0 -0.750311 2.254565 0.135197 19 1 0 -0.892953 1.628709 -1.489656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423977 0.000000 3 C 2.440333 1.390209 0.000000 4 C 2.790983 2.409053 1.404041 0.000000 5 C 2.409053 2.790983 2.431301 1.394719 0.000000 6 C 1.390209 2.440333 2.824864 2.431301 1.404041 7 H 3.432278 2.158453 1.088201 2.166531 3.416012 8 H 3.880338 3.394238 2.158843 1.089498 2.156506 9 H 3.394238 3.880338 3.416958 2.156506 1.089498 10 H 2.158453 3.432278 3.913045 3.416012 2.166531 11 S 2.550221 2.550221 3.858825 4.814809 4.814810 12 O 3.148905 3.148903 4.199132 5.017289 5.017291 13 O 3.745959 3.745959 5.071683 6.112321 6.112321 14 C 1.493699 2.449040 3.746715 4.274107 3.818210 15 H 2.170711 3.057812 4.340310 4.869237 4.377960 16 H 2.173022 3.338102 4.522958 4.825985 4.123247 17 C 2.449040 1.493699 2.562349 3.818210 4.274108 18 H 3.338104 2.173022 2.778391 4.123248 4.825988 19 H 3.057810 2.170711 3.104359 4.377960 4.869235 6 7 8 9 10 6 C 0.000000 7 H 3.913045 0.000000 8 H 3.416958 2.486872 0.000000 9 H 2.158843 4.313242 2.483303 0.000000 10 H 1.088201 5.001210 4.313242 2.486872 0.000000 11 S 3.858827 4.381194 5.822848 5.822850 4.381197 12 O 4.199136 4.682459 5.940019 5.940023 4.682466 13 O 5.071683 5.481684 7.120745 7.120746 5.481684 14 C 2.562349 4.605568 5.361931 4.709730 2.825281 15 H 3.104358 5.166150 5.948532 5.224589 3.224745 16 H 2.778392 5.445686 5.892875 4.850612 2.665404 17 C 3.746715 2.825281 4.709730 5.361932 4.605568 18 H 4.522960 2.665402 4.850612 5.892878 5.445689 19 H 4.340307 3.224749 5.224589 5.948530 5.166146 11 12 13 14 15 11 S 0.000000 12 O 1.445163 0.000000 13 O 1.444321 2.488681 0.000000 14 C 1.785887 2.639383 2.666412 0.000000 15 H 2.441248 3.569276 2.802064 1.106921 0.000000 16 H 2.445056 2.838684 3.234309 1.106253 1.747052 17 C 1.785887 2.639382 2.666413 2.645169 3.137069 18 H 2.445056 2.838683 3.234309 3.626462 4.211828 19 H 2.441248 3.569276 2.802066 3.137068 3.257231 16 17 18 19 16 H 0.000000 17 C 3.626461 0.000000 18 H 4.509136 1.106253 0.000000 19 H 4.211827 1.106921 1.747052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834722 0.7095020 0.6326667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8721210651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951646405812E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184032 0.000001389 0.000902791 2 6 0.000184038 -0.000001490 0.000902777 3 6 0.000383935 -0.000038116 -0.000144350 4 6 0.000622392 0.000011901 -0.001340958 5 6 0.000622376 -0.000011741 -0.001340911 6 6 0.000383917 0.000038133 -0.000144275 7 1 0.000031734 -0.000003232 -0.000013444 8 1 0.000057052 -0.000004121 -0.000197129 9 1 0.000057051 0.000004144 -0.000197121 10 1 0.000031731 0.000003233 -0.000013433 11 16 -0.000897043 -0.000000015 0.000207331 12 8 -0.002981044 -0.000000034 0.000067416 13 8 0.000808093 0.000000144 -0.002141217 14 6 0.000196243 -0.000132552 0.001395852 15 1 0.000033693 -0.000089729 0.000150458 16 1 0.000025929 0.000041959 0.000179916 17 6 0.000196247 0.000132395 0.001395906 18 1 0.000025931 -0.000041982 0.000179916 19 1 0.000033693 0.000089714 0.000150475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981044 RMS 0.000670350 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005127879 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72089 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705620 -0.711885 -0.333892 2 6 0 0.705628 0.711917 -0.333805 3 6 0 1.887817 1.412290 -0.122045 4 6 0 3.072322 0.697345 0.116743 5 6 0 3.072314 -0.697396 0.116655 6 6 0 1.887801 -1.412298 -0.122221 7 1 0 1.894547 2.500473 -0.118143 8 1 0 3.995710 1.241648 0.311912 9 1 0 3.995696 -1.241734 0.311754 10 1 0 1.894519 -2.500481 -0.118456 11 16 0 -1.698903 0.000002 0.142265 12 8 0 -1.698770 -0.000084 1.587419 13 8 0 -2.963223 0.000050 -0.556259 14 6 0 -0.652639 -1.323527 -0.442504 15 1 0 -0.890157 -1.637098 -1.477306 16 1 0 -0.748013 -2.251751 0.151962 17 6 0 -0.652623 1.323588 -0.442345 18 1 0 -0.747987 2.251742 0.152232 19 1 0 -0.890136 1.637285 -1.477110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423803 0.000000 3 C 2.440204 1.390301 0.000000 4 C 2.791108 2.409242 1.404001 0.000000 5 C 2.409242 2.791108 2.431211 1.394742 0.000000 6 C 1.390301 2.440204 2.824589 2.431211 1.404001 7 H 3.432104 2.158464 1.088210 2.166471 3.415938 8 H 3.880470 3.394436 2.158853 1.089495 2.156542 9 H 3.394437 3.880470 3.416896 2.156542 1.089495 10 H 2.158464 3.432104 3.912779 3.415938 2.166471 11 S 2.552496 2.552496 3.863804 4.821984 4.821984 12 O 3.158986 3.158984 4.216714 5.041093 5.041095 13 O 3.743889 3.743889 5.071051 6.112852 6.112852 14 C 1.493576 2.449436 3.747173 4.274578 3.818373 15 H 2.170234 3.061372 4.341963 4.867428 4.373206 16 H 2.172622 3.336520 4.521933 4.826320 4.124580 17 C 2.449436 1.493576 2.562088 3.818373 4.274578 18 H 3.336522 2.172622 2.779815 4.124581 4.826322 19 H 3.061370 2.170234 3.099008 4.373206 4.867426 6 7 8 9 10 6 C 0.000000 7 H 3.912779 0.000000 8 H 3.416896 2.486860 0.000000 9 H 2.158853 4.313206 2.483381 0.000000 10 H 1.088210 5.000954 4.313206 2.486860 0.000000 11 S 3.863805 4.385550 5.830873 5.830874 4.385552 12 O 4.216719 4.698261 5.966232 5.966235 4.698268 13 O 5.071051 5.481057 7.121940 7.121940 5.481057 14 C 2.562088 4.606120 5.362500 4.709842 2.824578 15 H 3.099007 5.169273 5.946441 5.218104 3.216570 16 H 2.779815 5.444236 5.893413 4.852674 2.667952 17 C 3.747174 2.824578 4.709842 5.362500 4.606120 18 H 4.521935 2.667950 4.852674 5.893416 5.444238 19 H 4.341960 3.216573 5.218104 5.946439 5.169270 11 12 13 14 15 11 S 0.000000 12 O 1.445155 0.000000 13 O 1.444452 2.488815 0.000000 14 C 1.785595 2.639409 2.665257 0.000000 15 H 2.440732 3.567382 2.797532 1.107049 0.000000 16 H 2.444315 2.834515 3.237181 1.106384 1.747146 17 C 1.785595 2.639408 2.665258 2.647115 3.145350 18 H 2.444315 2.834515 3.237181 3.625651 4.218848 19 H 2.440733 3.567381 2.797533 3.145349 3.274382 16 17 18 19 16 H 0.000000 17 C 3.625651 0.000000 18 H 4.503492 1.106384 0.000000 19 H 4.218847 1.107049 1.747146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858911 0.7079155 0.6311232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7832039505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955038883389E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178080 0.000001033 0.000868239 2 6 0.000178086 -0.000001133 0.000868230 3 6 0.000364071 -0.000037299 -0.000143274 4 6 0.000583415 0.000011937 -0.001295290 5 6 0.000583402 -0.000011783 -0.001295248 6 6 0.000364055 0.000037316 -0.000143205 7 1 0.000030050 -0.000003166 -0.000013349 8 1 0.000052592 -0.000004080 -0.000190064 9 1 0.000052591 0.000004102 -0.000190056 10 1 0.000030048 0.000003167 -0.000013338 11 16 -0.000848834 -0.000000014 0.000203244 12 8 -0.002880178 -0.000000030 0.000039369 13 8 0.000819088 0.000000140 -0.002061024 14 6 0.000189230 -0.000128295 0.001359604 15 1 0.000032165 -0.000087299 0.000148177 16 1 0.000025369 0.000042441 0.000175069 17 6 0.000189234 0.000128141 0.001359651 18 1 0.000025370 -0.000042465 0.000175070 19 1 0.000032165 0.000087286 0.000148194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880178 RMS 0.000647574 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005349847 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96518 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706876 -0.711799 -0.327074 2 6 0 0.706885 0.711830 -0.326987 3 6 0 1.890614 1.412154 -0.123203 4 6 0 3.076945 0.697358 0.106542 5 6 0 3.076937 -0.697408 0.106454 6 6 0 1.890598 -1.412162 -0.123379 7 1 0 1.897323 2.500346 -0.119419 8 1 0 4.001839 1.241687 0.294348 9 1 0 4.001826 -1.241771 0.294191 10 1 0 1.897295 -2.500354 -0.119731 11 16 0 -1.701284 0.000002 0.142820 12 8 0 -1.715814 -0.000084 1.587896 13 8 0 -2.958542 0.000051 -0.568597 14 6 0 -0.651081 -1.324499 -0.431727 15 1 0 -0.887391 -1.645759 -1.464581 16 1 0 -0.745665 -2.248821 0.169152 17 6 0 -0.651065 1.324559 -0.431567 18 1 0 -0.745639 2.248810 0.169421 19 1 0 -0.887370 1.645945 -1.464384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423628 0.000000 3 C 2.440077 1.390395 0.000000 4 C 2.791231 2.409428 1.403958 0.000000 5 C 2.409428 2.791231 2.431123 1.394766 0.000000 6 C 1.390395 2.440077 2.824316 2.431123 1.403958 7 H 3.431932 2.158476 1.088219 2.166410 3.415866 8 H 3.880600 3.394633 2.158861 1.089493 2.156580 9 H 3.394633 3.880600 3.416833 2.156580 1.089493 10 H 2.158476 3.431932 3.912516 3.415866 2.166410 11 S 2.554740 2.554739 3.868679 4.828985 4.828986 12 O 3.169081 3.169080 4.234218 5.064719 5.064720 13 O 3.741704 3.741705 5.070180 6.113031 6.113031 14 C 1.493453 2.449832 3.747622 4.275023 3.818508 15 H 2.169768 3.064973 4.343667 4.865654 4.368458 16 H 2.172224 3.334892 4.520860 4.826618 4.125906 17 C 2.449832 1.493453 2.561815 3.818508 4.275023 18 H 3.334893 2.172224 2.781269 4.125907 4.826620 19 H 3.064972 2.169768 3.093642 4.368458 4.865652 6 7 8 9 10 6 C 0.000000 7 H 3.912516 0.000000 8 H 3.416833 2.486848 0.000000 9 H 2.158861 4.313171 2.483457 0.000000 10 H 1.088219 5.000700 4.313171 2.486848 0.000000 11 S 3.868680 4.389814 5.838695 5.838696 4.389816 12 O 4.234222 4.714005 5.992230 5.992233 4.714011 13 O 5.070180 5.480206 7.122727 7.122727 5.480206 14 C 2.561815 4.606663 5.363037 4.709919 2.823862 15 H 3.093641 5.172454 5.944388 5.211615 3.208338 16 H 2.781269 5.442725 5.893905 4.854735 2.670573 17 C 3.747622 2.823862 4.709920 5.363037 4.606663 18 H 4.520862 2.670571 4.854736 5.893908 5.442727 19 H 4.343664 3.208341 5.211616 5.944386 5.172451 11 12 13 14 15 11 S 0.000000 12 O 1.445149 0.000000 13 O 1.444580 2.488942 0.000000 14 C 1.785310 2.639433 2.664121 0.000000 15 H 2.440223 3.565410 2.793053 1.107176 0.000000 16 H 2.443584 2.830343 3.240142 1.106513 1.747242 17 C 1.785310 2.639432 2.664122 2.649058 3.153690 18 H 2.443584 2.830342 3.240143 3.624757 4.225841 19 H 2.440223 3.565409 2.793054 3.153689 3.291704 16 17 18 19 16 H 0.000000 17 C 3.624756 0.000000 18 H 4.497631 1.106513 0.000000 19 H 4.225840 1.107176 1.747242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882205 0.7063688 0.6296194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6963635789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958317537189E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.17D-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 0.000172163 0.000000564 0.000834633 2 6 0.000172167 -0.000000660 0.000834624 3 6 0.000344670 -0.000036489 -0.000141874 4 6 0.000546123 0.000011862 -0.001250435 5 6 0.000546112 -0.000011714 -0.001250398 6 6 0.000344656 0.000036506 -0.000141810 7 1 0.000028416 -0.000003101 -0.000013213 8 1 0.000048336 -0.000004042 -0.000183157 9 1 0.000048335 0.000004063 -0.000183150 10 1 0.000028414 0.000003103 -0.000013203 11 16 -0.000802485 -0.000000013 0.000198807 12 8 -0.002780407 -0.000000024 0.000012569 13 8 0.000827952 0.000000134 -0.001982047 14 6 0.000182277 -0.000123985 0.001323284 15 1 0.000030704 -0.000084820 0.000145847 16 1 0.000024791 0.000042888 0.000170165 17 6 0.000182281 0.000123834 0.001323331 18 1 0.000024792 -0.000042911 0.000170165 19 1 0.000030703 0.000084805 0.000145862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780407 RMS 0.000625202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005587033 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.20947 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708129 -0.711712 -0.320290 2 6 0 0.708138 0.711742 -0.320203 3 6 0 1.893352 1.412019 -0.124389 4 6 0 3.081428 0.697372 0.096349 5 6 0 3.081421 -0.697420 0.096262 6 6 0 1.893336 -1.412027 -0.124565 7 1 0 1.900039 2.500221 -0.120725 8 1 0 4.007763 1.241725 0.276827 9 1 0 4.007749 -1.241807 0.276671 10 1 0 1.900011 -2.500229 -0.121036 11 16 0 -1.703606 0.000002 0.143380 12 8 0 -1.732844 -0.000085 1.588232 13 8 0 -2.953649 0.000052 -0.580888 14 6 0 -0.649525 -1.325469 -0.420871 15 1 0 -0.884676 -1.654503 -1.451676 16 1 0 -0.743295 -2.245781 0.186492 17 6 0 -0.649509 1.325527 -0.420712 18 1 0 -0.743270 2.245768 0.186762 19 1 0 -0.884655 1.654687 -1.451477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423454 0.000000 3 C 2.439952 1.390490 0.000000 4 C 2.791353 2.409612 1.403913 0.000000 5 C 2.409612 2.791353 2.431035 1.394792 0.000000 6 C 1.390490 2.439952 2.824046 2.431035 1.403913 7 H 3.431761 2.158489 1.088228 2.166349 3.415795 8 H 3.880728 3.394828 2.158868 1.089490 2.156618 9 H 3.394828 3.880728 3.416770 2.156618 1.089490 10 H 2.158489 3.431761 3.912255 3.415795 2.166349 11 S 2.556950 2.556950 3.873448 4.835814 4.835814 12 O 3.179186 3.179185 4.251636 5.088161 5.088163 13 O 3.739404 3.739404 5.069069 6.112861 6.112861 14 C 1.493332 2.450227 3.748062 4.275443 3.818616 15 H 2.169313 3.068616 4.345421 4.863916 4.363719 16 H 2.171826 3.333218 4.519741 4.826882 4.127228 17 C 2.450227 1.493332 2.561529 3.818616 4.275444 18 H 3.333219 2.171827 2.782755 4.127229 4.826883 19 H 3.068614 2.169312 3.088264 4.363719 4.863915 6 7 8 9 10 6 C 0.000000 7 H 3.912255 0.000000 8 H 3.416770 2.486837 0.000000 9 H 2.158868 4.313135 2.483532 0.000000 10 H 1.088228 5.000449 4.313135 2.486837 0.000000 11 S 3.873449 4.393985 5.846317 5.846318 4.393987 12 O 4.251639 4.729683 6.018011 6.018013 4.729688 13 O 5.069069 5.479131 7.123109 7.123109 5.479131 14 C 2.561529 4.607197 5.363544 4.709965 2.823135 15 H 3.088263 5.175693 5.942375 5.205125 3.200052 16 H 2.782755 5.441151 5.894355 4.856802 2.673272 17 C 3.748062 2.823135 4.709965 5.363544 4.607197 18 H 4.519743 2.673270 4.856802 5.894357 5.441154 19 H 4.345419 3.200055 5.205125 5.942373 5.175690 11 12 13 14 15 11 S 0.000000 12 O 1.445147 0.000000 13 O 1.444704 2.489065 0.000000 14 C 1.785032 2.639454 2.663005 0.000000 15 H 2.439720 3.563359 2.788633 1.107302 0.000000 16 H 2.442866 2.826169 3.243193 1.106642 1.747339 17 C 1.785032 2.639454 2.663006 2.650996 3.162083 18 H 2.442866 2.826169 3.243193 3.623774 4.232799 19 H 2.439720 3.563358 2.788634 3.162082 3.309190 16 17 18 19 16 H 0.000000 17 C 3.623773 0.000000 18 H 4.491549 1.106642 0.000000 19 H 4.232798 1.107302 1.747339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904625 0.7048619 0.6281549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6116063169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961484314473E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166220 0.000000121 0.000801911 2 6 0.000166224 -0.000000214 0.000801902 3 6 0.000325892 -0.000035689 -0.000140169 4 6 0.000510390 0.000011814 -0.001206397 5 6 0.000510380 -0.000011670 -0.001206364 6 6 0.000325881 0.000035705 -0.000140113 7 1 0.000026832 -0.000003037 -0.000013042 8 1 0.000044278 -0.000004005 -0.000176400 9 1 0.000044277 0.000004026 -0.000176393 10 1 0.000026830 0.000003039 -0.000013033 11 16 -0.000757947 -0.000000012 0.000194096 12 8 -0.002681829 -0.000000018 -0.000012941 13 8 0.000834767 0.000000127 -0.001904345 14 6 0.000175397 -0.000119643 0.001286938 15 1 0.000029305 -0.000082291 0.000143469 16 1 0.000024198 0.000043298 0.000165210 17 6 0.000175400 0.000119494 0.001286979 18 1 0.000024199 -0.000043320 0.000165209 19 1 0.000029305 0.000082276 0.000143483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681829 RMS 0.000603237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005840240 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45376 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709378 -0.711626 -0.313539 2 6 0 0.709387 0.711655 -0.313452 3 6 0 1.896030 1.411886 -0.125601 4 6 0 3.085773 0.697386 0.086165 5 6 0 3.085765 -0.697434 0.086078 6 6 0 1.896014 -1.411893 -0.125776 7 1 0 1.902693 2.500097 -0.122059 8 1 0 4.013482 1.241763 0.259347 9 1 0 4.013468 -1.241842 0.259192 10 1 0 1.902664 -2.500105 -0.122369 11 16 0 -1.705869 0.000002 0.143945 12 8 0 -1.749858 -0.000085 1.588425 13 8 0 -2.948545 0.000053 -0.593129 14 6 0 -0.647972 -1.326434 -0.409938 15 1 0 -0.882010 -1.663325 -1.438589 16 1 0 -0.740904 -2.242627 0.203980 17 6 0 -0.647956 1.326492 -0.409778 18 1 0 -0.740879 2.242612 0.204250 19 1 0 -0.881990 1.663508 -1.438389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423281 0.000000 3 C 2.439829 1.390588 0.000000 4 C 2.791474 2.409794 1.403867 0.000000 5 C 2.409794 2.791474 2.430947 1.394820 0.000000 6 C 1.390588 2.439829 2.823779 2.430947 1.403867 7 H 3.431592 2.158503 1.088237 2.166287 3.415725 8 H 3.880854 3.395020 2.158873 1.089488 2.156656 9 H 3.395020 3.880854 3.416706 2.156656 1.089488 10 H 2.158503 3.431592 3.911997 3.415725 2.166287 11 S 2.559126 2.559126 3.878112 4.842470 4.842470 12 O 3.189295 3.189294 4.268964 5.111416 5.111418 13 O 3.736986 3.736986 5.067718 6.112341 6.112340 14 C 1.493212 2.450620 3.748492 4.275841 3.818699 15 H 2.168868 3.072297 4.347225 4.862215 4.358990 16 H 2.171431 3.331496 4.518574 4.827113 4.128549 17 C 2.450620 1.493212 2.561233 3.818699 4.275841 18 H 3.331497 2.171431 2.784276 4.128550 4.827114 19 H 3.072296 2.168868 3.082875 4.358990 4.862213 6 7 8 9 10 6 C 0.000000 7 H 3.911997 0.000000 8 H 3.416706 2.486827 0.000000 9 H 2.158873 4.313100 2.483605 0.000000 10 H 1.088237 5.000201 4.313100 2.486827 0.000000 11 S 3.878113 4.398063 5.853740 5.853741 4.398064 12 O 4.268966 4.745292 6.043569 6.043571 4.745296 13 O 5.067718 5.477831 7.123088 7.123088 5.477831 14 C 2.561233 4.607722 5.364022 4.709980 2.822400 15 H 3.082874 5.178986 5.940401 5.198636 3.191715 16 H 2.784277 5.439516 5.894763 4.858876 2.676052 17 C 3.748492 2.822400 4.709980 5.364022 4.607722 18 H 4.518576 2.676050 4.858877 5.894765 5.439518 19 H 4.347223 3.191718 5.198637 5.940400 5.178984 11 12 13 14 15 11 S 0.000000 12 O 1.445149 0.000000 13 O 1.444826 2.489182 0.000000 14 C 1.784760 2.639472 2.661910 0.000000 15 H 2.439224 3.561228 2.784277 1.107426 0.000000 16 H 2.442160 2.821998 3.246332 1.106771 1.747437 17 C 1.784760 2.639472 2.661911 2.652926 3.170526 18 H 2.442160 2.821997 3.246333 3.622699 4.239715 19 H 2.439224 3.561227 2.784278 3.170525 3.326833 16 17 18 19 16 H 0.000000 17 C 3.622699 0.000000 18 H 4.485239 1.106771 0.000000 19 H 4.239714 1.107426 1.747437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926190 0.7033946 0.6267295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5289374359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964541163118E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160289 -0.000000330 0.000770041 2 6 0.000160292 0.000000240 0.000770032 3 6 0.000307700 -0.000034897 -0.000138210 4 6 0.000476194 0.000011753 -0.001163154 5 6 0.000476185 -0.000011615 -0.001163124 6 6 0.000307691 0.000034913 -0.000138160 7 1 0.000025298 -0.000002974 -0.000012842 8 1 0.000040411 -0.000003970 -0.000169788 9 1 0.000040410 0.000003989 -0.000169782 10 1 0.000025296 0.000002976 -0.000012835 11 16 -0.000715173 -0.000000012 0.000189168 12 8 -0.002584526 -0.000000013 -0.000037138 13 8 0.000839612 0.000000121 -0.001827967 14 6 0.000168598 -0.000115276 0.001250598 15 1 0.000027967 -0.000079718 0.000141046 16 1 0.000023595 0.000043669 0.000160211 17 6 0.000168600 0.000115130 0.001250635 18 1 0.000023595 -0.000043690 0.000160209 19 1 0.000027967 0.000079703 0.000141060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584526 RMS 0.000581680 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006110462 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.69805 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710622 -0.711540 -0.306820 2 6 0 0.710630 0.711568 -0.306733 3 6 0 1.898648 1.411754 -0.126839 4 6 0 3.089978 0.697401 0.075990 5 6 0 3.089970 -0.697447 0.075903 6 6 0 1.898631 -1.411762 -0.127013 7 1 0 1.905284 2.499974 -0.123419 8 1 0 4.018998 1.241799 0.241909 9 1 0 4.018984 -1.241877 0.241755 10 1 0 1.905255 -2.499982 -0.123729 11 16 0 -1.708073 0.000001 0.144515 12 8 0 -1.766852 -0.000085 1.588473 13 8 0 -2.943231 0.000054 -0.605317 14 6 0 -0.646421 -1.327395 -0.398930 15 1 0 -0.879393 -1.672222 -1.425323 16 1 0 -0.738493 -2.239358 0.221611 17 6 0 -0.646405 1.327451 -0.398769 18 1 0 -0.738468 2.239340 0.221881 19 1 0 -0.879372 1.672403 -1.425121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423108 0.000000 3 C 2.439708 1.390686 0.000000 4 C 2.791593 2.409973 1.403819 0.000000 5 C 2.409973 2.791593 2.430861 1.394849 0.000000 6 C 1.390686 2.439708 2.823516 2.430861 1.403819 7 H 3.431424 2.158517 1.088245 2.166226 3.415657 8 H 3.880978 3.395210 2.158876 1.089485 2.156694 9 H 3.395210 3.880978 3.416642 2.156694 1.089485 10 H 2.158517 3.431424 3.911743 3.415657 2.166226 11 S 2.561266 2.561265 3.882669 4.848954 4.848955 12 O 3.199403 3.199402 4.286196 5.134480 5.134482 13 O 3.734449 3.734449 5.066126 6.111472 6.111472 14 C 1.493093 2.451012 3.748913 4.276216 3.818758 15 H 2.168434 3.076016 4.349078 4.860551 4.354274 16 H 2.171037 3.329726 4.517361 4.827313 4.129873 17 C 2.451012 1.493093 2.560927 3.818759 4.276216 18 H 3.329726 2.171038 2.785836 4.129873 4.827314 19 H 3.076015 2.168434 3.077478 4.354274 4.860550 6 7 8 9 10 6 C 0.000000 7 H 3.911743 0.000000 8 H 3.416642 2.486817 0.000000 9 H 2.158876 4.313065 2.483676 0.000000 10 H 1.088245 4.999956 4.313065 2.486817 0.000000 11 S 3.882669 4.402045 5.860964 5.860965 4.402046 12 O 4.286198 4.760825 6.068902 6.068904 4.760829 13 O 5.066126 5.476306 7.122666 7.122666 5.476305 14 C 2.560927 4.608238 5.364473 4.709968 2.821656 15 H 3.077477 5.182335 5.938469 5.192152 3.183331 16 H 2.785836 5.437819 5.895133 4.860964 2.678915 17 C 3.748913 2.821656 4.709968 5.364473 4.608238 18 H 4.517362 2.678914 4.860964 5.895135 5.437820 19 H 4.349076 3.183333 5.192153 5.938468 5.182332 11 12 13 14 15 11 S 0.000000 12 O 1.445154 0.000000 13 O 1.444944 2.489293 0.000000 14 C 1.784494 2.639486 2.660837 0.000000 15 H 2.438735 3.559015 2.779989 1.107548 0.000000 16 H 2.441467 2.817832 3.249560 1.106898 1.747537 17 C 1.784494 2.639486 2.660838 2.654847 3.179014 18 H 2.441467 2.817832 3.249561 3.621530 4.246582 19 H 2.438736 3.559015 2.779990 3.179014 3.344625 16 17 18 19 16 H 0.000000 17 C 3.621530 0.000000 18 H 4.478698 1.106898 0.000000 19 H 4.246581 1.107548 1.747537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946919 0.7019667 0.6253430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4483613939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967490029865E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154382 -0.000000789 0.000738997 2 6 0.000154385 0.000000702 0.000738989 3 6 0.000290096 -0.000034117 -0.000136029 4 6 0.000443492 0.000011685 -0.001120697 5 6 0.000443485 -0.000011551 -0.001120672 6 6 0.000290088 0.000034133 -0.000135985 7 1 0.000023815 -0.000002912 -0.000012619 8 1 0.000036729 -0.000003935 -0.000163318 9 1 0.000036729 0.000003954 -0.000163313 10 1 0.000023814 0.000002913 -0.000012613 11 16 -0.000674120 -0.000000011 0.000184069 12 8 -0.002488567 -0.000000008 -0.000060008 13 8 0.000842560 0.000000115 -0.001752951 14 6 0.000161887 -0.000110895 0.001214298 15 1 0.000026686 -0.000077105 0.000138582 16 1 0.000022981 0.000044000 0.000155174 17 6 0.000161890 0.000110753 0.001214331 18 1 0.000022981 -0.000044020 0.000155172 19 1 0.000026686 0.000077090 0.000138594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488567 RMS 0.000560531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006399019 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94234 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711860 -0.711454 -0.300132 2 6 0 0.711868 0.711482 -0.300045 3 6 0 1.901204 1.411624 -0.128100 4 6 0 3.094045 0.697417 0.065824 5 6 0 3.094037 -0.697462 0.065737 6 6 0 1.901187 -1.411631 -0.128275 7 1 0 1.907810 2.499853 -0.124805 8 1 0 4.024313 1.241835 0.224513 9 1 0 4.024299 -1.241910 0.224358 10 1 0 1.907781 -2.499861 -0.125113 11 16 0 -1.710218 0.000001 0.145089 12 8 0 -1.783822 -0.000085 1.588375 13 8 0 -2.937707 0.000054 -0.617450 14 6 0 -0.644873 -1.328350 -0.387846 15 1 0 -0.876824 -1.681189 -1.411875 16 1 0 -0.736064 -2.235971 0.239380 17 6 0 -0.644858 1.328405 -0.387686 18 1 0 -0.736038 2.235951 0.239650 19 1 0 -0.876803 1.681370 -1.411672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422937 0.000000 3 C 2.439590 1.390785 0.000000 4 C 2.791710 2.410150 1.403769 0.000000 5 C 2.410150 2.791710 2.430775 1.394879 0.000000 6 C 1.390785 2.439590 2.823256 2.430775 1.403769 7 H 3.431259 2.158532 1.088254 2.166164 3.415591 8 H 3.881100 3.395398 2.158879 1.089483 2.156732 9 H 3.395398 3.881100 3.416578 2.156732 1.089483 10 H 2.158532 3.431259 3.911492 3.415591 2.166164 11 S 2.563368 2.563367 3.887117 4.855267 4.855267 12 O 3.209507 3.209506 4.303327 5.157350 5.157351 13 O 3.731792 3.731793 5.064292 6.110254 6.110254 14 C 1.492976 2.451402 3.749325 4.276571 3.818796 15 H 2.168011 3.079770 4.350978 4.858926 4.349574 16 H 2.170646 3.327907 4.516101 4.827485 4.131202 17 C 2.451402 1.492976 2.560613 3.818796 4.276571 18 H 3.327908 2.170646 2.787435 4.131202 4.827486 19 H 3.079769 2.168011 3.072075 4.349574 4.858925 6 7 8 9 10 6 C 0.000000 7 H 3.911492 0.000000 8 H 3.416578 2.486809 0.000000 9 H 2.158879 4.313030 2.483745 0.000000 10 H 1.088254 4.999714 4.313030 2.486809 0.000000 11 S 3.887118 4.405932 5.867990 5.867991 4.405933 12 O 4.303329 4.776277 6.094007 6.094008 4.776281 13 O 5.064292 5.474554 7.121843 7.121843 5.474553 14 C 2.560613 4.608745 5.364898 4.709929 2.820906 15 H 3.072074 5.185736 5.936580 5.185676 3.174903 16 H 2.787436 5.436058 5.895467 4.863068 2.681867 17 C 3.749325 2.820906 4.709929 5.364899 4.608745 18 H 4.516102 2.681866 4.863068 5.895469 5.436060 19 H 4.350977 3.174904 5.185676 5.936578 5.185734 11 12 13 14 15 11 S 0.000000 12 O 1.445162 0.000000 13 O 1.445059 2.489400 0.000000 14 C 1.784236 2.639497 2.659787 0.000000 15 H 2.438254 3.556720 2.775776 1.107669 0.000000 16 H 2.440787 2.813675 3.252876 1.107025 1.747638 17 C 1.784236 2.639496 2.659787 2.656755 3.187543 18 H 2.440787 2.813675 3.252876 3.620263 4.253392 19 H 2.438254 3.556719 2.775776 3.187542 3.362559 16 17 18 19 16 H 0.000000 17 C 3.620263 0.000000 18 H 4.471922 1.107025 0.000000 19 H 4.253392 1.107669 1.747638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966831 0.7005782 0.6239952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3698819989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970332858611E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148514 -0.000001254 0.000708756 2 6 0.000148517 0.000001170 0.000708750 3 6 0.000273077 -0.000033347 -0.000133652 4 6 0.000412247 0.000011605 -0.001079022 5 6 0.000412242 -0.000011476 -0.001079001 6 6 0.000273071 0.000033362 -0.000133614 7 1 0.000022384 -0.000002850 -0.000012375 8 1 0.000033228 -0.000003902 -0.000156986 9 1 0.000033228 0.000003920 -0.000156982 10 1 0.000022383 0.000002852 -0.000012370 11 16 -0.000634747 -0.000000010 0.000178836 12 8 -0.002394010 -0.000000004 -0.000081546 13 8 0.000843685 0.000000109 -0.001679331 14 6 0.000155270 -0.000106511 0.001178067 15 1 0.000025460 -0.000074457 0.000136077 16 1 0.000022359 0.000044290 0.000150106 17 6 0.000155273 0.000106372 0.001178097 18 1 0.000022359 -0.000044310 0.000150102 19 1 0.000025460 0.000074442 0.000136089 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394010 RMS 0.000539789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006707097 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.18663 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713090 -0.711370 -0.293477 2 6 0 0.713099 0.711397 -0.293389 3 6 0 1.903697 1.411496 -0.129385 4 6 0 3.097973 0.697433 0.055667 5 6 0 3.097965 -0.697477 0.055581 6 6 0 1.903681 -1.411503 -0.129559 7 1 0 1.910273 2.499734 -0.126214 8 1 0 4.029427 1.241869 0.207158 9 1 0 4.029413 -1.241943 0.207004 10 1 0 1.910244 -2.499742 -0.126522 11 16 0 -1.712305 0.000001 0.145665 12 8 0 -1.800765 -0.000085 1.588128 13 8 0 -2.931974 0.000055 -0.629526 14 6 0 -0.643330 -1.329298 -0.376690 15 1 0 -0.874302 -1.690225 -1.398247 16 1 0 -0.733615 -2.232463 0.257284 17 6 0 -0.643314 1.329351 -0.376529 18 1 0 -0.733589 2.232441 0.257554 19 1 0 -0.874282 1.690404 -1.398042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422766 0.000000 3 C 2.439473 1.390885 0.000000 4 C 2.791826 2.410324 1.403719 0.000000 5 C 2.410324 2.791826 2.430690 1.394910 0.000000 6 C 1.390885 2.439473 2.823000 2.430690 1.403719 7 H 3.431095 2.158547 1.088262 2.166103 3.415526 8 H 3.881220 3.395583 2.158880 1.089480 2.156771 9 H 3.395583 3.881220 3.416513 2.156771 1.089480 10 H 2.158547 3.431095 3.911244 3.415526 2.166103 11 S 2.565431 2.565430 3.891457 4.861407 4.861408 12 O 3.219601 3.219600 4.320354 5.180020 5.180021 13 O 3.729015 3.729015 5.062215 6.108690 6.108690 14 C 1.492861 2.451790 3.749728 4.276905 3.818814 15 H 2.167600 3.083559 4.352926 4.857339 4.344890 16 H 2.170258 3.326039 4.514795 4.827630 4.132539 17 C 2.451790 1.492861 2.560292 3.818814 4.276905 18 H 3.326039 2.170258 2.789078 4.132539 4.827631 19 H 3.083558 2.167600 3.066667 4.344890 4.857338 6 7 8 9 10 6 C 0.000000 7 H 3.911244 0.000000 8 H 3.416513 2.486800 0.000000 9 H 2.158880 4.312996 2.483812 0.000000 10 H 1.088262 4.999476 4.312996 2.486800 0.000000 11 S 3.891458 4.409722 5.874819 5.874820 4.409723 12 O 4.320355 4.791646 6.118878 6.118880 4.791649 13 O 5.062215 5.472575 7.120622 7.120622 5.472575 14 C 2.560292 4.609242 5.365299 4.709867 2.820152 15 H 3.066666 5.189189 5.934733 5.179209 3.166433 16 H 2.789078 5.434235 5.895767 4.865192 2.684909 17 C 3.749728 2.820152 4.709867 5.365299 4.609242 18 H 4.514796 2.684908 4.865193 5.895769 5.434236 19 H 4.352924 3.166434 5.179209 5.934732 5.189187 11 12 13 14 15 11 S 0.000000 12 O 1.445173 0.000000 13 O 1.445170 2.489503 0.000000 14 C 1.783984 2.639502 2.658759 0.000000 15 H 2.437781 3.554341 2.771641 1.107788 0.000000 16 H 2.440121 2.809531 3.256279 1.107150 1.747741 17 C 1.783984 2.639502 2.658760 2.658650 3.196107 18 H 2.440121 2.809531 3.256279 3.618895 4.260139 19 H 2.437781 3.554341 2.771641 3.196107 3.380628 16 17 18 19 16 H 0.000000 17 C 3.618894 0.000000 18 H 4.464904 1.107150 0.000000 19 H 4.260138 1.107788 1.747741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985944 0.6992289 0.6226858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2935029884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973071587607E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142705 -0.000001741 0.000679299 2 6 0.000142707 0.000001660 0.000679293 3 6 0.000256618 -0.000032584 -0.000131104 4 6 0.000382436 0.000011490 -0.001038123 5 6 0.000382431 -0.000011367 -0.001038106 6 6 0.000256613 0.000032599 -0.000131071 7 1 0.000021002 -0.000002790 -0.000012114 8 1 0.000029907 -0.000003867 -0.000150791 9 1 0.000029907 0.000003885 -0.000150787 10 1 0.000021002 0.000002792 -0.000012109 11 16 -0.000597050 -0.000000010 0.000173489 12 8 -0.002300903 0.000000000 -0.000101745 13 8 0.000843069 0.000000103 -0.001607126 14 6 0.000148757 -0.000102135 0.001141936 15 1 0.000024288 -0.000071777 0.000133536 16 1 0.000021731 0.000044537 0.000145009 17 6 0.000148759 0.000101999 0.001141962 18 1 0.000021731 -0.000044556 0.000145006 19 1 0.000024289 0.000071763 0.000133547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300903 RMS 0.000519454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007035897 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43092 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714313 -0.711286 -0.286852 2 6 0 0.714321 0.711312 -0.286765 3 6 0 1.906127 1.411370 -0.130693 4 6 0 3.101764 0.697449 0.045521 5 6 0 3.101755 -0.697492 0.045434 6 6 0 1.906111 -1.411377 -0.130867 7 1 0 1.912670 2.499617 -0.127646 8 1 0 4.034342 1.241903 0.189844 9 1 0 4.034328 -1.241974 0.189690 10 1 0 1.912640 -2.499624 -0.127953 11 16 0 -1.714332 0.000001 0.146245 12 8 0 -1.817678 -0.000085 1.587732 13 8 0 -2.926033 0.000056 -0.641541 14 6 0 -0.641790 -1.330238 -0.365461 15 1 0 -0.871827 -1.699323 -1.384437 16 1 0 -0.731150 -2.228833 0.275318 17 6 0 -0.641774 1.330290 -0.365300 18 1 0 -0.731124 2.228809 0.275588 19 1 0 -0.871807 1.699501 -1.384232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422598 0.000000 3 C 2.439360 1.390986 0.000000 4 C 2.791940 2.410495 1.403667 0.000000 5 C 2.410495 2.791940 2.430606 1.394941 0.000000 6 C 1.390986 2.439360 2.822747 2.430606 1.403667 7 H 3.430933 2.158563 1.088271 2.166042 3.415463 8 H 3.881338 3.395765 2.158880 1.089478 2.156809 9 H 3.395765 3.881338 3.416449 2.156809 1.089478 10 H 2.158563 3.430933 3.911001 3.415463 2.166042 11 S 2.567453 2.567453 3.895687 4.867376 4.867376 12 O 3.229682 3.229681 4.337270 5.202487 5.202488 13 O 3.726114 3.726114 5.059896 6.106778 6.106778 14 C 1.492748 2.452174 3.750122 4.277220 3.818813 15 H 2.167199 3.087380 4.354919 4.855793 4.340226 16 H 2.169873 3.324121 4.513442 4.827750 4.133887 17 C 2.452174 1.492748 2.559964 3.818813 4.277221 18 H 3.324121 2.169873 2.790764 4.133887 4.827750 19 H 3.087379 2.167199 3.061257 4.340226 4.855792 6 7 8 9 10 6 C 0.000000 7 H 3.911001 0.000000 8 H 3.416449 2.486793 0.000000 9 H 2.158880 4.312962 2.483877 0.000000 10 H 1.088271 4.999241 4.312962 2.486793 0.000000 11 S 3.895688 4.413415 5.881452 5.881452 4.413416 12 O 4.337272 4.806924 6.143514 6.143515 4.806927 13 O 5.059895 5.470369 7.119003 7.119003 5.470369 14 C 2.559964 4.609730 5.365677 4.709784 2.819395 15 H 3.061257 5.192692 5.932932 5.172756 3.157926 16 H 2.790765 5.432348 5.896036 4.867341 2.688045 17 C 3.750122 2.819395 4.709784 5.365677 4.609730 18 H 4.513443 2.688044 4.867341 5.896037 5.432349 19 H 4.354918 3.157927 5.172756 5.932930 5.192690 11 12 13 14 15 11 S 0.000000 12 O 1.445187 0.000000 13 O 1.445278 2.489600 0.000000 14 C 1.783739 2.639504 2.657756 0.000000 15 H 2.437316 3.551878 2.767588 1.107905 0.000000 16 H 2.439469 2.805404 3.259768 1.107274 1.747844 17 C 1.783739 2.639504 2.657756 2.660528 3.204703 18 H 2.439469 2.805403 3.259768 3.617421 4.266814 19 H 2.437316 3.551877 2.767589 3.204703 3.398824 16 17 18 19 16 H 0.000000 17 C 3.617421 0.000000 18 H 4.457642 1.107274 0.000000 19 H 4.266814 1.107905 1.747844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004274 0.6979187 0.6214146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2192266816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000265 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975708147597E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136942 -0.000002211 0.000650614 2 6 0.000136944 0.000002133 0.000650609 3 6 0.000240772 -0.000031839 -0.000128396 4 6 0.000353991 0.000011395 -0.000998000 5 6 0.000353986 -0.000011276 -0.000997986 6 6 0.000240769 0.000031853 -0.000128368 7 1 0.000019674 -0.000002731 -0.000011838 8 1 0.000026750 -0.000003835 -0.000144732 9 1 0.000026750 0.000003852 -0.000144729 10 1 0.000019674 0.000002732 -0.000011834 11 16 -0.000560917 -0.000000009 0.000168072 12 8 -0.002209295 0.000000004 -0.000120617 13 8 0.000840740 0.000000097 -0.001536377 14 6 0.000142345 -0.000097771 0.001105924 15 1 0.000023167 -0.000069071 0.000130958 16 1 0.000021097 0.000044740 0.000139894 17 6 0.000142347 0.000097639 0.001105948 18 1 0.000021097 -0.000044759 0.000139891 19 1 0.000023167 0.000069056 0.000130968 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209295 RMS 0.000499522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007387713 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67522 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715527 -0.711203 -0.280257 2 6 0 0.715535 0.711228 -0.280170 3 6 0 1.908493 1.411246 -0.132023 4 6 0 3.105416 0.697466 0.035385 5 6 0 3.105408 -0.697508 0.035298 6 6 0 1.908476 -1.411253 -0.132197 7 1 0 1.915001 2.499502 -0.129099 8 1 0 4.039060 1.241936 0.172572 9 1 0 4.039045 -1.242005 0.172419 10 1 0 1.914971 -2.499509 -0.129407 11 16 0 -1.716300 0.000001 0.146827 12 8 0 -1.834556 -0.000085 1.587185 13 8 0 -2.919883 0.000057 -0.653494 14 6 0 -0.640255 -1.331168 -0.354161 15 1 0 -0.869398 -1.708482 -1.370448 16 1 0 -0.728669 -2.225078 0.293478 17 6 0 -0.640239 1.331219 -0.354000 18 1 0 -0.728643 2.225052 0.293747 19 1 0 -0.869378 1.708658 -1.370241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422431 0.000000 3 C 2.439248 1.391086 0.000000 4 C 2.792051 2.410663 1.403614 0.000000 5 C 2.410663 2.792051 2.430524 1.394974 0.000000 6 C 1.391086 2.439248 2.822499 2.430524 1.403614 7 H 3.430774 2.158578 1.088279 2.165982 3.415401 8 H 3.881453 3.395945 2.158879 1.089476 2.156847 9 H 3.395945 3.881453 3.416384 2.156847 1.089476 10 H 2.158578 3.430774 3.910761 3.415401 2.165982 11 S 2.569434 2.569434 3.899807 4.873174 4.873174 12 O 3.239746 3.239745 4.354073 5.224748 5.224749 13 O 3.723090 3.723090 5.057332 6.104520 6.104520 14 C 1.492636 2.452555 3.750507 4.277518 3.818795 15 H 2.166811 3.091232 4.356957 4.854287 4.335583 16 H 2.169491 3.322152 4.512043 4.827845 4.135248 17 C 2.452555 1.492636 2.559631 3.818795 4.277518 18 H 3.322153 2.169491 2.792498 4.135248 4.827846 19 H 3.091231 2.166810 3.055847 4.335583 4.854286 6 7 8 9 10 6 C 0.000000 7 H 3.910761 0.000000 8 H 3.416384 2.486786 0.000000 9 H 2.158879 4.312928 2.483941 0.000000 10 H 1.088279 4.999011 4.312929 2.486786 0.000000 11 S 3.899807 4.417010 5.887888 5.887888 4.417011 12 O 4.354074 4.822110 6.167910 6.167911 4.822112 13 O 5.057332 5.467935 7.116989 7.116989 5.467935 14 C 2.559631 4.610208 5.366032 4.709680 2.818637 15 H 3.055847 5.196243 5.931175 5.166320 3.149384 16 H 2.792498 5.430398 5.896274 4.869516 2.691278 17 C 3.750507 2.818637 4.709680 5.366032 4.610208 18 H 4.512044 2.691277 4.869516 5.896275 5.430398 19 H 4.356956 3.149385 5.166320 5.931174 5.196242 11 12 13 14 15 11 S 0.000000 12 O 1.445204 0.000000 13 O 1.445381 2.489694 0.000000 14 C 1.783501 2.639501 2.656777 0.000000 15 H 2.436858 3.549329 2.763623 1.108021 0.000000 16 H 2.438832 2.801296 3.263342 1.107397 1.747949 17 C 1.783501 2.639500 2.656778 2.662387 3.213325 18 H 2.438832 2.801296 3.263342 3.615840 4.273411 19 H 2.436858 3.549329 2.763624 3.213325 3.417139 16 17 18 19 16 H 0.000000 17 C 3.615840 0.000000 18 H 4.450130 1.107397 0.000000 19 H 4.273411 1.108021 1.747949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021839 0.6966474 0.6201815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1470560050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978244458783E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131247 -0.000002677 0.000622684 2 6 0.000131249 0.000002602 0.000622681 3 6 0.000225510 -0.000031108 -0.000125545 4 6 0.000326890 0.000011297 -0.000958651 5 6 0.000326887 -0.000011183 -0.000958639 6 6 0.000225507 0.000031121 -0.000125521 7 1 0.000018397 -0.000002672 -0.000011550 8 1 0.000023756 -0.000003804 -0.000138807 9 1 0.000023756 0.000003820 -0.000138804 10 1 0.000018396 0.000002674 -0.000011547 11 16 -0.000526352 -0.000000009 0.000162601 12 8 -0.002119220 0.000000007 -0.000138166 13 8 0.000836779 0.000000092 -0.001467096 14 6 0.000136044 -0.000093434 0.001070059 15 1 0.000022094 -0.000066340 0.000128344 16 1 0.000020459 0.000044898 0.000134764 17 6 0.000136046 0.000093305 0.001070081 18 1 0.000020459 -0.000044916 0.000134760 19 1 0.000022094 0.000066325 0.000128354 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119220 RMS 0.000479993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007763880 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.91951 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716731 -0.711121 -0.273693 2 6 0 0.716740 0.711146 -0.273606 3 6 0 1.910794 1.411125 -0.133375 4 6 0 3.108932 0.697484 0.025259 5 6 0 3.108924 -0.697524 0.025173 6 6 0 1.910777 -1.411131 -0.133548 7 1 0 1.917265 2.499388 -0.130574 8 1 0 4.043581 1.241968 0.155342 9 1 0 4.043566 -1.242035 0.155189 10 1 0 1.917235 -2.499396 -0.130881 11 16 0 -1.718209 0.000001 0.147412 12 8 0 -1.851398 -0.000085 1.586485 13 8 0 -2.913526 0.000058 -0.665381 14 6 0 -0.638724 -1.332089 -0.342793 15 1 0 -0.867015 -1.717695 -1.356278 16 1 0 -0.726172 -2.221197 0.311758 17 6 0 -0.638709 1.332138 -0.342631 18 1 0 -0.726146 2.221168 0.312027 19 1 0 -0.866994 1.717870 -1.356069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422266 0.000000 3 C 2.439139 1.391187 0.000000 4 C 2.792161 2.410828 1.403561 0.000000 5 C 2.410828 2.792161 2.430443 1.395008 0.000000 6 C 1.391187 2.439139 2.822256 2.430443 1.403561 7 H 3.430617 2.158595 1.088287 2.165921 3.415341 8 H 3.881566 3.396121 2.158877 1.089474 2.156886 9 H 3.396121 3.881566 3.416320 2.156886 1.089474 10 H 2.158595 3.430617 3.910526 3.415341 2.165921 11 S 2.571372 2.571372 3.903815 4.878800 4.878800 12 O 3.249788 3.249787 4.370757 5.246799 5.246800 13 O 3.719941 3.719941 5.054523 6.101917 6.101917 14 C 1.492527 2.452932 3.750882 4.277798 3.818761 15 H 2.166433 3.095113 4.359040 4.852823 4.330964 16 H 2.169114 3.320132 4.510598 4.827919 4.136626 17 C 2.452932 1.492527 2.559295 3.818761 4.277798 18 H 3.320133 2.169114 2.794281 4.136626 4.827920 19 H 3.095112 2.166433 3.050439 4.330963 4.852822 6 7 8 9 10 6 C 0.000000 7 H 3.910526 0.000000 8 H 3.416320 2.486780 0.000000 9 H 2.158877 4.312896 2.484003 0.000000 10 H 1.088287 4.998784 4.312896 2.486780 0.000000 11 S 3.903815 4.420506 5.894129 5.894129 4.420507 12 O 4.370758 4.837197 6.192062 6.192063 4.837199 13 O 5.054523 5.465273 7.114581 7.114581 5.465273 14 C 2.559295 4.610676 5.366366 4.709558 2.817879 15 H 3.050439 5.199842 5.929464 5.159902 3.140812 16 H 2.794281 5.428383 5.896484 4.871722 2.694611 17 C 3.750882 2.817879 4.709558 5.366366 4.610676 18 H 4.510599 2.694610 4.871722 5.896484 5.428384 19 H 4.359039 3.140813 5.159902 5.929464 5.199841 11 12 13 14 15 11 S 0.000000 12 O 1.445223 0.000000 13 O 1.445482 2.489783 0.000000 14 C 1.783269 2.639493 2.655824 0.000000 15 H 2.436410 3.546695 2.759750 1.108134 0.000000 16 H 2.438210 2.797213 3.267000 1.107519 1.748054 17 C 1.783269 2.639493 2.655824 2.664226 3.221969 18 H 2.438210 2.797213 3.267000 3.614148 4.279921 19 H 2.436410 3.546695 2.759750 3.221968 3.435565 16 17 18 19 16 H 0.000000 17 C 3.614148 0.000000 18 H 4.442365 1.107519 0.000000 19 H 4.279921 1.108134 1.748054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038655 0.6954150 0.6189863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0769931768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980682428433E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125632 -0.000003149 0.000595496 2 6 0.000125632 0.000003077 0.000595494 3 6 0.000210820 -0.000030390 -0.000122566 4 6 0.000301104 0.000011187 -0.000920074 5 6 0.000301101 -0.000011078 -0.000920063 6 6 0.000210818 0.000030404 -0.000122546 7 1 0.000017170 -0.000002615 -0.000011250 8 1 0.000020921 -0.000003772 -0.000133014 9 1 0.000020921 0.000003788 -0.000133011 10 1 0.000017169 0.000002616 -0.000011248 11 16 -0.000493313 -0.000000009 0.000157090 12 8 -0.002030709 0.000000010 -0.000154403 13 8 0.000831246 0.000000087 -0.001399296 14 6 0.000129855 -0.000089128 0.001034362 15 1 0.000021070 -0.000063590 0.000125698 16 1 0.000019818 0.000045010 0.000129623 17 6 0.000129856 0.000089003 0.001034381 18 1 0.000019818 -0.000045027 0.000129619 19 1 0.000021070 0.000063575 0.000125707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030709 RMS 0.000460862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008166330 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16380 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717925 -0.711040 -0.267159 2 6 0 0.717934 0.711064 -0.267072 3 6 0 1.913029 1.411005 -0.134747 4 6 0 3.112310 0.697501 0.015145 5 6 0 3.112302 -0.697540 0.015060 6 6 0 1.913012 -1.411012 -0.134920 7 1 0 1.919461 2.499278 -0.132068 8 1 0 4.047906 1.241999 0.138155 9 1 0 4.047891 -1.242064 0.138002 10 1 0 1.919432 -2.499284 -0.132375 11 16 0 -1.720058 0.000001 0.147998 12 8 0 -1.868199 -0.000085 1.585631 13 8 0 -2.906963 0.000058 -0.677201 14 6 0 -0.637199 -1.332997 -0.331357 15 1 0 -0.864677 -1.726960 -1.341927 16 1 0 -0.723662 -2.217187 0.330154 17 6 0 -0.637183 1.333045 -0.331195 18 1 0 -0.723635 2.217156 0.330422 19 1 0 -0.864656 1.727133 -1.341718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422104 0.000000 3 C 2.439033 1.391287 0.000000 4 C 2.792269 2.410989 1.403507 0.000000 5 C 2.410989 2.792269 2.430363 1.395042 0.000000 6 C 1.391287 2.439033 2.822017 2.430363 1.403507 7 H 3.430463 2.158611 1.088294 2.165862 3.415283 8 H 3.881676 3.396294 2.158874 1.089471 2.156923 9 H 3.396294 3.881676 3.416256 2.156923 1.089471 10 H 2.158611 3.430463 3.910296 3.415283 2.165862 11 S 2.573266 2.573266 3.907710 4.884254 4.884255 12 O 3.259805 3.259804 4.387319 5.268636 5.268637 13 O 3.716666 3.716667 5.051470 6.098969 6.098969 14 C 1.492419 2.453305 3.751249 4.278061 3.818713 15 H 2.166068 3.099021 4.361165 4.851400 4.326370 16 H 2.168740 3.318061 4.509107 4.827972 4.138022 17 C 2.453305 1.492419 2.558955 3.818713 4.278061 18 H 3.318061 2.168740 2.796115 4.138022 4.827973 19 H 3.099020 2.166068 3.045036 4.326370 4.851399 6 7 8 9 10 6 C 0.000000 7 H 3.910296 0.000000 8 H 3.416256 2.486774 0.000000 9 H 2.158874 4.312863 2.484063 0.000000 10 H 1.088294 4.998562 4.312863 2.486774 0.000000 11 S 3.907711 4.423903 5.900175 5.900175 4.423904 12 O 4.387320 4.852182 6.215968 6.215969 4.852184 13 O 5.051470 5.462384 7.111780 7.111780 5.462383 14 C 2.558955 4.611134 5.366680 4.709420 2.817123 15 H 3.045036 5.203486 5.927801 5.153507 3.132213 16 H 2.796115 5.426305 5.896667 4.873962 2.698046 17 C 3.751249 2.817123 4.709420 5.366680 4.611134 18 H 4.509108 2.698045 4.873962 5.896668 5.426306 19 H 4.361164 3.132214 5.153507 5.927800 5.203485 11 12 13 14 15 11 S 0.000000 12 O 1.445246 0.000000 13 O 1.445578 2.489867 0.000000 14 C 1.783045 2.639481 2.654896 0.000000 15 H 2.435970 3.543974 2.755973 1.108244 0.000000 16 H 2.437604 2.793158 3.270741 1.107639 1.748160 17 C 1.783045 2.639480 2.654896 2.666042 3.230629 18 H 2.437604 2.793158 3.270741 3.612341 4.286338 19 H 2.435970 3.543974 2.755973 3.230628 3.454092 16 17 18 19 16 H 0.000000 17 C 3.612341 0.000000 18 H 4.434343 1.107639 0.000000 19 H 4.286338 1.108244 1.748160 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054741 0.6942214 0.6178288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0090401361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983023947961E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120099 -0.000003615 0.000569040 2 6 0.000120101 0.000003546 0.000569037 3 6 0.000196706 -0.000029688 -0.000119470 4 6 0.000276592 0.000011075 -0.000882263 5 6 0.000276590 -0.000010970 -0.000882255 6 6 0.000196704 0.000029701 -0.000119452 7 1 0.000015993 -0.000002559 -0.000010941 8 1 0.000018240 -0.000003742 -0.000127351 9 1 0.000018240 0.000003757 -0.000127349 10 1 0.000015992 0.000002561 -0.000010938 11 16 -0.000461765 -0.000000008 0.000151556 12 8 -0.001943788 0.000000012 -0.000169341 13 8 0.000824200 0.000000082 -0.001332987 14 6 0.000123782 -0.000084864 0.000998851 15 1 0.000020092 -0.000060823 0.000123018 16 1 0.000019174 0.000045073 0.000124478 17 6 0.000123783 0.000084743 0.000998869 18 1 0.000019174 -0.000045089 0.000124473 19 1 0.000020093 0.000060808 0.000123027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943788 RMS 0.000442127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008594429 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.40809 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719108 -0.710960 -0.260654 2 6 0 0.719117 0.710983 -0.260567 3 6 0 1.915197 1.410889 -0.136140 4 6 0 3.115552 0.697519 0.005043 5 6 0 3.115543 -0.697557 0.004958 6 6 0 1.915181 -1.410895 -0.136313 7 1 0 1.921589 2.499169 -0.133582 8 1 0 4.052037 1.242029 0.121009 9 1 0 4.052022 -1.242092 0.120856 10 1 0 1.921560 -2.499176 -0.133888 11 16 0 -1.721849 0.000001 0.148585 12 8 0 -1.884957 -0.000085 1.584622 13 8 0 -2.900194 0.000059 -0.688951 14 6 0 -0.635680 -1.333893 -0.319854 15 1 0 -0.862382 -1.736272 -1.327397 16 1 0 -0.721137 -2.213046 0.348661 17 6 0 -0.635664 1.333939 -0.319692 18 1 0 -0.721111 2.213013 0.348929 19 1 0 -0.862361 1.736443 -1.327186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421944 0.000000 3 C 2.438929 1.391387 0.000000 4 C 2.792374 2.411147 1.403452 0.000000 5 C 2.411147 2.792374 2.430284 1.395076 0.000000 6 C 1.391387 2.438929 2.821783 2.430284 1.403452 7 H 3.430312 2.158628 1.088302 2.165803 3.415227 8 H 3.881784 3.396464 2.158871 1.089469 2.156961 9 H 3.396464 3.881784 3.416193 2.156961 1.089469 10 H 2.158628 3.430312 3.910070 3.415227 2.165803 11 S 2.575115 2.575114 3.911493 4.889538 4.889538 12 O 3.269793 3.269792 4.403753 5.290256 5.290256 13 O 3.713264 3.713264 5.048171 6.095676 6.095676 14 C 1.492314 2.453672 3.751606 4.278309 3.818652 15 H 2.165714 3.102954 4.363331 4.850020 4.321804 16 H 2.168371 3.315937 4.507571 4.828006 4.139439 17 C 2.453672 1.492314 2.558614 3.818652 4.278309 18 H 3.315938 2.168371 2.798003 4.139440 4.828007 19 H 3.102953 2.165714 3.039640 4.321804 4.850019 6 7 8 9 10 6 C 0.000000 7 H 3.910070 0.000000 8 H 3.416193 2.486770 0.000000 9 H 2.158871 4.312831 2.484121 0.000000 10 H 1.088302 4.998344 4.312831 2.486770 0.000000 11 S 3.911493 4.427200 5.906027 5.906027 4.427201 12 O 4.403754 4.867062 6.239624 6.239625 4.867063 13 O 5.048171 5.459265 7.108589 7.108589 5.459265 14 C 2.558614 4.611582 5.366975 4.709268 2.816370 15 H 3.039640 5.207173 5.926185 5.147137 3.123591 16 H 2.798003 5.424162 5.896826 4.876238 2.701587 17 C 3.751606 2.816370 4.709268 5.366975 4.611582 18 H 4.507571 2.701586 4.876238 5.896827 5.424163 19 H 4.363331 3.123592 5.147138 5.926185 5.207172 11 12 13 14 15 11 S 0.000000 12 O 1.445271 0.000000 13 O 1.445670 2.489948 0.000000 14 C 1.782827 2.639464 2.653994 0.000000 15 H 2.435539 3.541167 2.752296 1.108353 0.000000 16 H 2.437013 2.789135 3.274563 1.107757 1.748266 17 C 1.782827 2.639463 2.653994 2.667832 3.239300 18 H 2.437013 2.789135 3.274563 3.610417 4.292654 19 H 2.435539 3.541167 2.752296 3.239300 3.472715 16 17 18 19 16 H 0.000000 17 C 3.610417 0.000000 18 H 4.426059 1.107757 0.000000 19 H 4.292653 1.108353 1.748266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070114 0.6930663 0.6167088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9432010193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985270890295E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114660 -0.000004067 0.000543307 2 6 0.000114660 0.000004001 0.000543305 3 6 0.000183156 -0.000029002 -0.000116271 4 6 0.000253320 0.000010954 -0.000845223 5 6 0.000253318 -0.000010854 -0.000845216 6 6 0.000183155 0.000029015 -0.000116256 7 1 0.000014868 -0.000002502 -0.000010622 8 1 0.000015708 -0.000003711 -0.000121816 9 1 0.000015708 0.000003726 -0.000121814 10 1 0.000014868 0.000002503 -0.000010619 11 16 -0.000431676 -0.000000007 0.000145995 12 8 -0.001858494 0.000000014 -0.000182933 13 8 0.000815678 0.000000077 -0.001268196 14 6 0.000117849 -0.000080695 0.000963544 15 1 0.000019159 -0.000058033 0.000120281 16 1 0.000018526 0.000045087 0.000119345 17 6 0.000117850 0.000080578 0.000963560 18 1 0.000018526 -0.000045102 0.000119340 19 1 0.000019159 0.000058019 0.000120289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858494 RMS 0.000423784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009047426 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.65238 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720279 -0.710882 -0.254178 2 6 0 0.720287 0.710904 -0.254091 3 6 0 1.917298 1.410774 -0.137552 4 6 0 3.118656 0.697537 -0.005047 5 6 0 3.118648 -0.697574 -0.005132 6 6 0 1.917282 -1.410780 -0.137725 7 1 0 1.923649 2.499063 -0.135113 8 1 0 4.055975 1.242058 0.103905 9 1 0 4.055960 -1.242119 0.103753 10 1 0 1.923620 -2.499069 -0.135419 11 16 0 -1.723581 0.000001 0.149173 12 8 0 -1.901668 -0.000085 1.583458 13 8 0 -2.893220 0.000060 -0.700629 14 6 0 -0.634166 -1.334775 -0.308287 15 1 0 -0.860132 -1.745626 -1.312688 16 1 0 -0.718601 -2.208774 0.367273 17 6 0 -0.634150 1.334820 -0.308125 18 1 0 -0.718575 2.208738 0.367541 19 1 0 -0.860111 1.745795 -1.312476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421786 0.000000 3 C 2.438828 1.391487 0.000000 4 C 2.792476 2.411302 1.403398 0.000000 5 C 2.411302 2.792476 2.430207 1.395111 0.000000 6 C 1.391487 2.438828 2.821555 2.430207 1.403398 7 H 3.430163 2.158644 1.088310 2.165746 3.415172 8 H 3.881889 3.396630 2.158866 1.089467 2.156998 9 H 3.396630 3.881889 3.416130 2.156998 1.089467 10 H 2.158644 3.430163 3.909849 3.415172 2.165746 11 S 2.576916 2.576916 3.915162 4.894650 4.894650 12 O 3.279748 3.279747 4.420057 5.311655 5.311655 13 O 3.709734 3.709734 5.044626 6.092041 6.092041 14 C 1.492210 2.454035 3.751955 4.278542 3.818579 15 H 2.165372 3.106910 4.365538 4.848683 4.317268 16 H 2.168007 3.313761 4.505989 4.828023 4.140880 17 C 2.454035 1.492210 2.558272 3.818579 4.278542 18 H 3.313761 2.168007 2.799945 4.140880 4.828023 19 H 3.106910 2.165372 3.034252 4.317268 4.848682 6 7 8 9 10 6 C 0.000000 7 H 3.909849 0.000000 8 H 3.416130 2.486766 0.000000 9 H 2.158866 4.312800 2.484177 0.000000 10 H 1.088310 4.998132 4.312800 2.486766 0.000000 11 S 3.915162 4.430396 5.911685 5.911685 4.430397 12 O 4.420058 4.881831 6.263027 6.263027 4.881832 13 O 5.044626 5.455919 7.105008 7.105008 5.455918 14 C 2.558272 4.612019 5.367252 4.709103 2.815623 15 H 3.034252 5.210902 5.924617 5.140796 3.114949 16 H 2.799945 5.421955 5.896963 4.878555 2.705236 17 C 3.751955 2.815623 4.709103 5.367252 4.612019 18 H 4.505990 2.705235 4.878555 5.896964 5.421956 19 H 4.365538 3.114950 5.140796 5.924617 5.210901 11 12 13 14 15 11 S 0.000000 12 O 1.445299 0.000000 13 O 1.445759 2.490025 0.000000 14 C 1.782616 2.639443 2.653118 0.000000 15 H 2.435117 3.538272 2.748723 1.108458 0.000000 16 H 2.436440 2.785150 3.278464 1.107874 1.748372 17 C 1.782616 2.639442 2.653118 2.669595 3.247978 18 H 2.436440 2.785150 3.278464 3.608372 4.298860 19 H 2.435117 3.538272 2.748724 3.247977 3.491421 16 17 18 19 16 H 0.000000 17 C 3.608372 0.000000 18 H 4.417511 1.107874 0.000000 19 H 4.298860 1.108458 1.748372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084789 0.6919498 0.6156263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8794722264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987425105906E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109326 -0.000004537 0.000518271 2 6 0.000109326 0.000004474 0.000518270 3 6 0.000170170 -0.000028333 -0.000112971 4 6 0.000231257 0.000010832 -0.000808936 5 6 0.000231256 -0.000010735 -0.000808930 6 6 0.000170169 0.000028345 -0.000112957 7 1 0.000013790 -0.000002450 -0.000010296 8 1 0.000013319 -0.000003682 -0.000116411 9 1 0.000013319 0.000003695 -0.000116409 10 1 0.000013790 0.000002451 -0.000010294 11 16 -0.000402996 -0.000000007 0.000140461 12 8 -0.001774811 0.000000015 -0.000195324 13 8 0.000805777 0.000000073 -0.001204892 14 6 0.000112005 -0.000076534 0.000928459 15 1 0.000018269 -0.000055247 0.000117537 16 1 0.000017880 0.000045049 0.000114204 17 6 0.000112006 0.000076421 0.000928473 18 1 0.000017880 -0.000045064 0.000114199 19 1 0.000018269 0.000055233 0.000117545 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774811 RMS 0.000405825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009541453 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.89667 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721437 -0.710805 -0.247730 2 6 0 0.721446 0.710827 -0.247643 3 6 0 1.919332 1.410663 -0.138982 4 6 0 3.121625 0.697555 -0.015124 5 6 0 3.121616 -0.697590 -0.015210 6 6 0 1.919315 -1.410669 -0.139155 7 1 0 1.925640 2.498959 -0.136663 8 1 0 4.059721 1.242086 0.086844 9 1 0 4.059706 -1.242145 0.086691 10 1 0 1.925610 -2.498965 -0.136968 11 16 0 -1.725253 0.000001 0.149762 12 8 0 -1.918329 -0.000085 1.582136 13 8 0 -2.886041 0.000060 -0.712232 14 6 0 -0.632659 -1.335642 -0.296657 15 1 0 -0.857924 -1.755017 -1.297801 16 1 0 -0.716053 -2.204367 0.385985 17 6 0 -0.632643 1.335685 -0.296495 18 1 0 -0.716027 2.204329 0.386253 19 1 0 -0.857903 1.755185 -1.297588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421632 0.000000 3 C 2.438730 1.391585 0.000000 4 C 2.792577 2.411452 1.403343 0.000000 5 C 2.411452 2.792577 2.430132 1.395146 0.000000 6 C 1.391585 2.438730 2.821331 2.430132 1.403343 7 H 3.430018 2.158661 1.088317 2.165689 3.415119 8 H 3.881992 3.396792 2.158861 1.089466 2.157035 9 H 3.396792 3.881992 3.416068 2.157035 1.089466 10 H 2.158661 3.430018 3.909633 3.415119 2.165689 11 S 2.578670 2.578670 3.918716 4.899591 4.899592 12 O 3.289666 3.289665 4.436225 5.332830 5.332830 13 O 3.706075 3.706075 5.040836 6.088063 6.088063 14 C 1.492110 2.454391 3.752293 4.278761 3.818495 15 H 2.165042 3.110888 4.367784 4.847389 4.312764 16 H 2.167649 3.311532 4.504363 4.828024 4.142347 17 C 2.454391 1.492110 2.557930 3.818495 4.278761 18 H 3.311532 2.167649 2.801945 4.142347 4.828024 19 H 3.110887 2.165042 3.028876 4.312764 4.847388 6 7 8 9 10 6 C 0.000000 7 H 3.909633 0.000000 8 H 3.416068 2.486762 0.000000 9 H 2.158861 4.312770 2.484231 0.000000 10 H 1.088317 4.997924 4.312770 2.486762 0.000000 11 S 3.918717 4.433492 5.917149 5.917150 4.433492 12 O 4.436226 4.896487 6.286173 6.286173 4.896488 13 O 5.040835 5.452343 7.101039 7.101039 5.452343 14 C 2.557930 4.612445 5.367512 4.708926 2.814882 15 H 3.028876 5.214669 5.923098 5.134485 3.106292 16 H 2.801945 5.419684 5.897079 4.880914 2.708995 17 C 3.752293 2.814882 4.708926 5.367512 4.612445 18 H 4.504363 2.708994 4.880914 5.897079 5.419684 19 H 4.367783 3.106293 5.134485 5.923098 5.214669 11 12 13 14 15 11 S 0.000000 12 O 1.445328 0.000000 13 O 1.445843 2.490099 0.000000 14 C 1.782412 2.639417 2.652270 0.000000 15 H 2.434705 3.535291 2.745259 1.108562 0.000000 16 H 2.435883 2.781206 3.282443 1.107988 1.748479 17 C 1.782412 2.639417 2.652270 2.671327 3.256656 18 H 2.435883 2.781206 3.282443 3.606204 4.304949 19 H 2.434705 3.535291 2.745260 3.256655 3.510202 16 17 18 19 16 H 0.000000 17 C 3.606204 0.000000 18 H 4.408696 1.107988 0.000000 19 H 4.304949 1.108562 1.748479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098784 0.6908715 0.6145809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8178573268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989488413183E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104096 -0.000004993 0.000493923 2 6 0.000104097 0.000004933 0.000493923 3 6 0.000157736 -0.000027682 -0.000109580 4 6 0.000210365 0.000010705 -0.000773403 5 6 0.000210363 -0.000010614 -0.000773399 6 6 0.000157735 0.000027694 -0.000109568 7 1 0.000012760 -0.000002398 -0.000009964 8 1 0.000011069 -0.000003653 -0.000111131 9 1 0.000011069 0.000003666 -0.000111130 10 1 0.000012760 0.000002399 -0.000009962 11 16 -0.000375692 -0.000000006 0.000134945 12 8 -0.001692771 0.000000017 -0.000206467 13 8 0.000794521 0.000000068 -0.001143094 14 6 0.000106291 -0.000072444 0.000893609 15 1 0.000017422 -0.000052453 0.000114765 16 1 0.000017232 0.000044961 0.000109071 17 6 0.000106292 0.000072335 0.000893623 18 1 0.000017232 -0.000044975 0.000109066 19 1 0.000017422 0.000052439 0.000114772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692771 RMS 0.000388247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010072494 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.14096 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722582 -0.710730 -0.241310 2 6 0 0.722590 0.710751 -0.241223 3 6 0 1.921296 1.410554 -0.140431 4 6 0 3.124457 0.697573 -0.025189 5 6 0 3.124449 -0.697607 -0.025274 6 6 0 1.921279 -1.410560 -0.140604 7 1 0 1.927560 2.498858 -0.138228 8 1 0 4.063275 1.242113 0.069824 9 1 0 4.063261 -1.242170 0.069672 10 1 0 1.927531 -2.498864 -0.138534 11 16 0 -1.726867 0.000001 0.150351 12 8 0 -1.934937 -0.000084 1.580657 13 8 0 -2.878660 0.000061 -0.723757 14 6 0 -0.631159 -1.336492 -0.284965 15 1 0 -0.855758 -1.764441 -1.282736 16 1 0 -0.713495 -2.199825 0.404792 17 6 0 -0.631143 1.336534 -0.284803 18 1 0 -0.713469 2.199784 0.405060 19 1 0 -0.855737 1.764607 -1.282522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421480 0.000000 3 C 2.438634 1.391682 0.000000 4 C 2.792674 2.411599 1.403289 0.000000 5 C 2.411599 2.792674 2.430058 1.395180 0.000000 6 C 1.391682 2.438634 2.821114 2.430058 1.403289 7 H 3.429876 2.158677 1.088324 2.165633 3.415068 8 H 3.882091 3.396951 2.158855 1.089464 2.157071 9 H 3.396951 3.882091 3.416007 2.157071 1.089464 10 H 2.158677 3.429876 3.909423 3.415068 2.165633 11 S 2.580375 2.580375 3.922156 4.904362 4.904362 12 O 3.299543 3.299543 4.452255 5.353778 5.353778 13 O 3.702286 3.702286 5.036798 6.083744 6.083744 14 C 1.492011 2.454741 3.752623 4.278967 3.818403 15 H 2.164725 3.114885 4.370067 4.846138 4.308293 16 H 2.167296 3.309249 4.502691 4.828010 4.143842 17 C 2.454741 1.492011 2.557590 3.818403 4.278967 18 H 3.309249 2.167296 2.804003 4.143843 4.828010 19 H 3.114884 2.164725 3.023514 4.308293 4.846138 6 7 8 9 10 6 C 0.000000 7 H 3.909423 0.000000 8 H 3.416007 2.486759 0.000000 9 H 2.158855 4.312740 2.484283 0.000000 10 H 1.088324 4.997721 4.312740 2.486759 0.000000 11 S 3.922156 4.436485 5.922421 5.922421 4.436485 12 O 4.452256 4.911025 6.309059 6.309059 4.911026 13 O 5.036798 5.448540 7.096685 7.096685 5.448539 14 C 2.557590 4.612861 5.367755 4.708740 2.814150 15 H 3.023514 5.218475 5.921628 5.128208 3.097623 16 H 2.804003 5.417348 5.897176 4.883319 2.712867 17 C 3.752623 2.814150 4.708740 5.367755 4.612861 18 H 4.502692 2.712866 4.883319 5.897176 5.417349 19 H 4.370066 3.097624 5.128208 5.921628 5.218474 11 12 13 14 15 11 S 0.000000 12 O 1.445361 0.000000 13 O 1.445923 2.490168 0.000000 14 C 1.782215 2.639388 2.651448 0.000000 15 H 2.434302 3.532223 2.741908 1.108662 0.000000 16 H 2.435343 2.777307 3.286497 1.108101 1.748585 17 C 1.782215 2.639388 2.651448 2.673027 3.265329 18 H 2.435343 2.777307 3.286497 3.603909 4.310915 19 H 2.434302 3.532223 2.741908 3.265329 3.529049 16 17 18 19 16 H 0.000000 17 C 3.603909 0.000000 18 H 4.399609 1.108101 0.000000 19 H 4.310915 1.108662 1.748585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112115 0.6898316 0.6135727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7583569714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991462619897E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098982 -0.000005446 0.000470250 2 6 0.000098982 0.000005388 0.000470250 3 6 0.000145846 -0.000027049 -0.000106109 4 6 0.000190612 0.000010574 -0.000738615 5 6 0.000190611 -0.000010486 -0.000738612 6 6 0.000145846 0.000027061 -0.000106099 7 1 0.000011777 -0.000002347 -0.000009626 8 1 0.000008953 -0.000003624 -0.000105975 9 1 0.000008953 0.000003637 -0.000105973 10 1 0.000011776 0.000002348 -0.000009624 11 16 -0.000349739 -0.000000007 0.000129464 12 8 -0.001612375 0.000000019 -0.000216393 13 8 0.000781973 0.000000064 -0.001082796 14 6 0.000100701 -0.000068429 0.000859006 15 1 0.000016616 -0.000049658 0.000111963 16 1 0.000016585 0.000044821 0.000103952 17 6 0.000100702 0.000068325 0.000859018 18 1 0.000016584 -0.000044835 0.000103947 19 1 0.000016616 0.000049645 0.000111970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612375 RMS 0.000371042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010644179 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.38525 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723712 -0.710656 -0.234917 2 6 0 0.723721 0.710676 -0.234831 3 6 0 1.923191 1.410448 -0.141897 4 6 0 3.127154 0.697591 -0.035240 5 6 0 3.127145 -0.697624 -0.035325 6 6 0 1.923174 -1.410454 -0.142070 7 1 0 1.929411 2.498759 -0.139810 8 1 0 4.066640 1.242139 0.052847 9 1 0 4.066626 -1.242194 0.052695 10 1 0 1.929381 -2.498765 -0.140116 11 16 0 -1.728421 0.000001 0.150941 12 8 0 -1.951489 -0.000084 1.579019 13 8 0 -2.871077 0.000062 -0.735204 14 6 0 -0.629665 -1.337326 -0.273214 15 1 0 -0.853634 -1.773894 -1.267495 16 1 0 -0.710928 -2.195146 0.423689 17 6 0 -0.629649 1.337366 -0.273051 18 1 0 -0.710902 2.195103 0.423955 19 1 0 -0.853612 1.774058 -1.267279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421332 0.000000 3 C 2.438541 1.391778 0.000000 4 C 2.792769 2.411741 1.403234 0.000000 5 C 2.411741 2.792769 2.429986 1.395215 0.000000 6 C 1.391778 2.438541 2.820902 2.429986 1.403234 7 H 3.429738 2.158694 1.088331 2.165578 3.415018 8 H 3.882188 3.397105 2.158849 1.089462 2.157106 9 H 3.397105 3.882188 3.415946 2.157106 1.089462 10 H 2.158694 3.429738 3.909218 3.415018 2.165578 11 S 2.582030 2.582030 3.925479 4.908961 4.908961 12 O 3.309377 3.309377 4.468142 5.374494 5.374495 13 O 3.698367 3.698367 5.032515 6.079084 6.079084 14 C 1.491915 2.455084 3.752942 4.279159 3.818302 15 H 2.164419 3.118899 4.372386 4.844931 4.303859 16 H 2.166949 3.306912 4.500976 4.827983 4.145368 17 C 2.455084 1.491915 2.557251 3.818302 4.279159 18 H 3.306913 2.166949 2.806122 4.145368 4.827983 19 H 3.118899 2.164419 3.018167 4.303859 4.844931 6 7 8 9 10 6 C 0.000000 7 H 3.909218 0.000000 8 H 3.415946 2.486757 0.000000 9 H 2.158849 4.312711 2.484334 0.000000 10 H 1.088331 4.997524 4.312711 2.486757 0.000000 11 S 3.925479 4.439376 5.927501 5.927501 4.439376 12 O 4.468143 4.925441 6.331682 6.331682 4.925442 13 O 5.032515 5.444508 7.091946 7.091946 5.444508 14 C 2.557251 4.613265 5.367983 4.708547 2.813427 15 H 3.018167 5.222315 5.920207 5.121968 3.088947 16 H 2.806122 5.414949 5.897255 4.885773 2.716854 17 C 3.752942 2.813427 4.708547 5.367983 4.613265 18 H 4.500976 2.716853 4.885773 5.897256 5.414949 19 H 4.372385 3.088947 5.121968 5.920207 5.222314 11 12 13 14 15 11 S 0.000000 12 O 1.445395 0.000000 13 O 1.445999 2.490235 0.000000 14 C 1.782025 2.639356 2.650654 0.000000 15 H 2.433910 3.529069 2.738673 1.108760 0.000000 16 H 2.434821 2.773459 3.290625 1.108212 1.748691 17 C 1.782025 2.639355 2.650654 2.674692 3.273993 18 H 2.434821 2.773459 3.290625 3.601486 4.316748 19 H 2.433910 3.529069 2.738673 3.273992 3.547952 16 17 18 19 16 H 0.000000 17 C 3.601486 0.000000 18 H 4.390250 1.108212 0.000000 19 H 4.316748 1.108760 1.748691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124799 0.6888297 0.6126014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7009713241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993349494134E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093996 -0.000005913 0.000447236 2 6 0.000093997 0.000005858 0.000447235 3 6 0.000134475 -0.000026435 -0.000102566 4 6 0.000171973 0.000010419 -0.000704556 5 6 0.000171973 -0.000010335 -0.000704558 6 6 0.000134476 0.000026446 -0.000102562 7 1 0.000010841 -0.000002299 -0.000009282 8 1 0.000006966 -0.000003597 -0.000100941 9 1 0.000006966 0.000003609 -0.000100941 10 1 0.000010841 0.000002300 -0.000009282 11 16 -0.000325105 -0.000000006 0.000124022 12 8 -0.001533627 0.000000021 -0.000225137 13 8 0.000768198 0.000000058 -0.001023977 14 6 0.000095228 -0.000064485 0.000824666 15 1 0.000015850 -0.000046866 0.000109133 16 1 0.000015937 0.000044628 0.000098850 17 6 0.000095228 0.000064384 0.000824676 18 1 0.000015937 -0.000044641 0.000098844 19 1 0.000015850 0.000046853 0.000109139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533627 RMS 0.000354204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011262128 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.62954 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724828 -0.710584 -0.228551 2 6 0 0.724837 0.710603 -0.228464 3 6 0 1.925016 1.410345 -0.143380 4 6 0 3.129715 0.697609 -0.045278 5 6 0 3.129706 -0.697641 -0.045364 6 6 0 1.924999 -1.410351 -0.143552 7 1 0 1.931191 2.498663 -0.141407 8 1 0 4.069816 1.242165 0.035911 9 1 0 4.069802 -1.242218 0.035759 10 1 0 1.931161 -2.498669 -0.141712 11 16 0 -1.729916 0.000001 0.151530 12 8 0 -1.967981 -0.000084 1.577221 13 8 0 -2.863292 0.000062 -0.746569 14 6 0 -0.628179 -1.338140 -0.261404 15 1 0 -0.851550 -1.783370 -1.252078 16 1 0 -0.708354 -2.190330 0.442668 17 6 0 -0.628163 1.338179 -0.261242 18 1 0 -0.708328 2.190285 0.442935 19 1 0 -0.851528 1.783532 -1.251862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421187 0.000000 3 C 2.438451 1.391872 0.000000 4 C 2.792862 2.411880 1.403181 0.000000 5 C 2.411880 2.792862 2.429916 1.395250 0.000000 6 C 1.391872 2.438451 2.820696 2.429916 1.403181 7 H 3.429603 2.158710 1.088337 2.165525 3.414971 8 H 3.882282 3.397255 2.158842 1.089460 2.157141 9 H 3.397255 3.882282 3.415887 2.157141 1.089460 10 H 2.158710 3.429603 3.909020 3.414971 2.165525 11 S 2.583634 2.583634 3.928686 4.913390 4.913390 12 O 3.319163 3.319163 4.483882 5.394977 5.394978 13 O 3.694316 3.694316 5.027985 6.074085 6.074085 14 C 1.491822 2.455420 3.753252 4.279340 3.818195 15 H 2.164127 3.122928 4.374739 4.843768 4.299461 16 H 2.166609 3.304522 4.499216 4.827945 4.146927 17 C 2.455420 1.491822 2.556916 3.818195 4.279340 18 H 3.304522 2.166609 2.808303 4.146927 4.827945 19 H 3.122928 2.164127 3.012839 4.299461 4.843768 6 7 8 9 10 6 C 0.000000 7 H 3.909020 0.000000 8 H 3.415887 2.486755 0.000000 9 H 2.158842 4.312683 2.484382 0.000000 10 H 1.088337 4.997333 4.312683 2.486755 0.000000 11 S 3.928686 4.442165 5.932389 5.932389 4.442165 12 O 4.483883 4.939733 6.354039 6.354040 4.939734 13 O 5.027985 5.440248 7.086825 7.086825 5.440248 14 C 2.556916 4.613657 5.368196 4.708346 2.812716 15 H 3.012839 5.226188 5.918836 5.115767 3.080267 16 H 2.808303 5.412485 5.897320 4.888278 2.720958 17 C 3.753252 2.812716 4.708346 5.368196 4.613657 18 H 4.499217 2.720957 4.888278 5.897320 5.412486 19 H 4.374739 3.080267 5.115767 5.918836 5.226188 11 12 13 14 15 11 S 0.000000 12 O 1.445431 0.000000 13 O 1.446071 2.490298 0.000000 14 C 1.781842 2.639320 2.649888 0.000000 15 H 2.433527 3.525828 2.735558 1.108855 0.000000 16 H 2.434318 2.769666 3.294824 1.108320 1.748796 17 C 1.781842 2.639320 2.649888 2.676320 3.282640 18 H 2.434318 2.769666 3.294824 3.598930 4.322443 19 H 2.433527 3.525828 2.735558 3.282640 3.566902 16 17 18 19 16 H 0.000000 17 C 3.598930 0.000000 18 H 4.380615 1.108320 0.000000 19 H 4.322442 1.108855 1.748796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136854 0.6878659 0.6116669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6457009828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995150770805E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089112 -0.000006319 0.000424852 2 6 0.000089111 0.000006266 0.000424856 3 6 0.000123691 -0.000025842 -0.000098952 4 6 0.000154379 0.000010317 -0.000671236 5 6 0.000154378 -0.000010236 -0.000671230 6 6 0.000123690 0.000025853 -0.000098944 7 1 0.000009949 -0.000002251 -0.000008936 8 1 0.000005104 -0.000003570 -0.000096026 9 1 0.000005104 0.000003582 -0.000096023 10 1 0.000009949 0.000002252 -0.000008934 11 16 -0.000301780 -0.000000006 0.000118606 12 8 -0.001456527 0.000000018 -0.000232683 13 8 0.000753243 0.000000057 -0.000966637 14 6 0.000089888 -0.000060644 0.000790597 15 1 0.000015119 -0.000044076 0.000106271 16 1 0.000015290 0.000044379 0.000093769 17 6 0.000089889 0.000060547 0.000790607 18 1 0.000015290 -0.000044391 0.000093765 19 1 0.000015119 0.000044064 0.000106277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456527 RMS 0.000337727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011927451 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 15.87383 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725928 -0.710514 -0.222210 2 6 0 0.725937 0.710532 -0.222124 3 6 0 1.926770 1.410245 -0.144878 4 6 0 3.132140 0.697627 -0.055303 5 6 0 3.132132 -0.697658 -0.055388 6 6 0 1.926753 -1.410251 -0.145050 7 1 0 1.932899 2.498571 -0.143018 8 1 0 4.072805 1.242189 0.019016 9 1 0 4.072790 -1.242240 0.018864 10 1 0 1.932869 -2.498576 -0.143323 11 16 0 -1.731352 0.000001 0.152118 12 8 0 -1.984411 -0.000084 1.575264 13 8 0 -2.855308 0.000063 -0.757851 14 6 0 -0.626700 -1.338935 -0.249539 15 1 0 -0.849506 -1.792864 -1.236488 16 1 0 -0.705772 -2.185375 0.461725 17 6 0 -0.626684 1.338973 -0.249376 18 1 0 -0.705746 2.185327 0.461991 19 1 0 -0.849484 1.793024 -1.236270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421046 0.000000 3 C 2.438365 1.391965 0.000000 4 C 2.792951 2.412014 1.403127 0.000000 5 C 2.412014 2.792951 2.429848 1.395285 0.000000 6 C 1.391965 2.438365 2.820496 2.429848 1.403127 7 H 3.429471 2.158726 1.088344 2.165472 3.414925 8 H 3.882373 3.397401 2.158835 1.089459 2.157175 9 H 3.397401 3.882373 3.415830 2.157175 1.089459 10 H 2.158726 3.429471 3.908827 3.414925 2.165472 11 S 2.585185 2.585185 3.931775 4.917649 4.917649 12 O 3.328898 3.328898 4.499473 5.415223 5.415224 13 O 3.690133 3.690133 5.023208 6.068748 6.068748 14 C 1.491732 2.455747 3.753553 4.279509 3.818082 15 H 2.163847 3.126971 4.377125 4.842649 4.295104 16 H 2.166275 3.302078 4.497414 4.827897 4.148520 17 C 2.455747 1.491732 2.556585 3.818082 4.279509 18 H 3.302078 2.166275 2.810548 4.148520 4.827897 19 H 3.126970 2.163847 3.007531 4.295104 4.842649 6 7 8 9 10 6 C 0.000000 7 H 3.908827 0.000000 8 H 3.415830 2.486754 0.000000 9 H 2.158835 4.312656 2.484429 0.000000 10 H 1.088344 4.997147 4.312656 2.486754 0.000000 11 S 3.931775 4.444850 5.937086 5.937086 4.444850 12 O 4.499473 4.953896 6.376128 6.376128 4.953896 13 O 5.023208 5.435760 7.081323 7.081323 5.435760 14 C 2.556585 4.614038 5.368395 4.708141 2.812018 15 H 3.007531 5.230092 5.917514 5.109608 3.071588 16 H 2.810549 5.409958 5.897370 4.890837 2.725180 17 C 3.753553 2.812018 4.708141 5.368395 4.614038 18 H 4.497414 2.725180 4.890837 5.897371 5.409958 19 H 4.377125 3.071588 5.109608 5.917514 5.230092 11 12 13 14 15 11 S 0.000000 12 O 1.445469 0.000000 13 O 1.446139 2.490358 0.000000 14 C 1.781666 2.639281 2.649149 0.000000 15 H 2.433155 3.522501 2.732567 1.108946 0.000000 16 H 2.433832 2.765932 3.299092 1.108426 1.748900 17 C 1.781666 2.639281 2.649149 2.677908 3.291267 18 H 2.433832 2.765932 3.299092 3.596240 4.327990 19 H 2.433155 3.522501 2.732567 3.291267 3.585888 16 17 18 19 16 H 0.000000 17 C 3.596240 0.000000 18 H 4.370701 1.108426 0.000000 19 H 4.327990 1.108946 1.748900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148295 0.6869399 0.6107691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5925459686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996868147924E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084348 -0.000006715 0.000403085 2 6 0.000084349 0.000006666 0.000403082 3 6 0.000113418 -0.000025269 -0.000095278 4 6 0.000137819 0.000010211 -0.000638619 5 6 0.000137818 -0.000010134 -0.000638618 6 6 0.000113418 0.000025279 -0.000095270 7 1 0.000009104 -0.000002205 -0.000008586 8 1 0.000003362 -0.000003544 -0.000091227 9 1 0.000003363 0.000003554 -0.000091227 10 1 0.000009104 0.000002206 -0.000008585 11 16 -0.000279698 -0.000000006 0.000113217 12 8 -0.001381073 0.000000019 -0.000239026 13 8 0.000737134 0.000000053 -0.000910775 14 6 0.000084671 -0.000056901 0.000756809 15 1 0.000014450 -0.000041292 0.000103382 16 1 0.000014646 0.000044075 0.000088717 17 6 0.000084672 0.000056810 0.000756819 18 1 0.000014646 -0.000044087 0.000088711 19 1 0.000014450 0.000041279 0.000103388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381073 RMS 0.000321600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012645910 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.11812 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727012 -0.710446 -0.215895 2 6 0 0.727021 0.710463 -0.215808 3 6 0 1.928453 1.410149 -0.146392 4 6 0 3.134431 0.697645 -0.065313 5 6 0 3.134423 -0.697674 -0.065398 6 6 0 1.928436 -1.410154 -0.146564 7 1 0 1.934536 2.498481 -0.144642 8 1 0 4.075606 1.242212 0.002162 9 1 0 4.075591 -1.242261 0.002010 10 1 0 1.934506 -2.498486 -0.144947 11 16 0 -1.732730 0.000001 0.152706 12 8 0 -2.000776 -0.000084 1.573145 13 8 0 -2.847124 0.000064 -0.769046 14 6 0 -0.625229 -1.339709 -0.237618 15 1 0 -0.847501 -1.802371 -1.220725 16 1 0 -0.703185 -2.180279 0.480854 17 6 0 -0.625213 1.339745 -0.237455 18 1 0 -0.703159 2.180229 0.481119 19 1 0 -0.847479 1.802529 -1.220506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420909 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793038 2.412144 1.403075 0.000000 5 C 2.412144 2.793038 2.429782 1.395319 0.000000 6 C 1.392055 2.438281 2.820303 2.429782 1.403075 7 H 3.429344 2.158741 1.088350 2.165422 3.414881 8 H 3.882461 3.397542 2.158827 1.089457 2.157209 9 H 3.397542 3.882461 3.415773 2.157209 1.089457 10 H 2.158741 3.429344 3.908640 3.414881 2.165422 11 S 2.586683 2.586683 3.934747 4.921737 4.921737 12 O 3.338578 3.338578 4.514909 5.435229 5.435230 13 O 3.685818 3.685818 5.018185 6.063074 6.063074 14 C 1.491644 2.456066 3.753843 4.279667 3.817965 15 H 2.163579 3.131024 4.379543 4.841574 4.290787 16 H 2.165949 3.299579 4.495568 4.827841 4.150150 17 C 2.456066 1.491644 2.556259 3.817965 4.279667 18 H 3.299579 2.165949 2.812859 4.150150 4.827841 19 H 3.131024 2.163579 3.002246 4.290787 4.841574 6 7 8 9 10 6 C 0.000000 7 H 3.908640 0.000000 8 H 3.415773 2.486753 0.000000 9 H 2.158827 4.312630 2.484474 0.000000 10 H 1.088350 4.996967 4.312630 2.486753 0.000000 11 S 3.934747 4.447432 5.941592 5.941592 4.447432 12 O 4.514909 4.967926 6.397945 6.397945 4.967927 13 O 5.018185 5.431045 7.075443 7.075443 5.431044 14 C 2.556259 4.614406 5.368581 4.707933 2.811334 15 H 3.002246 5.234024 5.916242 5.103493 3.062913 16 H 2.812859 5.407367 5.897409 4.893452 2.729523 17 C 3.753843 2.811334 4.707933 5.368581 4.614406 18 H 4.495568 2.729523 4.893452 5.897410 5.407367 19 H 4.379542 3.062914 5.103493 5.916242 5.234024 11 12 13 14 15 11 S 0.000000 12 O 1.445509 0.000000 13 O 1.446203 2.490415 0.000000 14 C 1.781497 2.639240 2.648438 0.000000 15 H 2.432794 3.519089 2.729703 1.109035 0.000000 16 H 2.433365 2.762262 3.303426 1.108530 1.749003 17 C 1.781497 2.639240 2.648438 2.679455 3.299867 18 H 2.433365 2.762262 3.303426 3.593414 4.333383 19 H 2.432794 3.519089 2.729703 3.299867 3.604900 16 17 18 19 16 H 0.000000 17 C 3.593414 0.000000 18 H 4.360509 1.108530 0.000000 19 H 4.333383 1.109035 1.749003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159138 0.6860517 0.6099079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5415065279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998503284517E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079758 -0.000007183 0.000381931 2 6 0.000079759 0.000007136 0.000381934 3 6 0.000103589 -0.000024715 -0.000091559 4 6 0.000122308 0.000010034 -0.000606692 5 6 0.000122307 -0.000009962 -0.000606691 6 6 0.000103589 0.000024725 -0.000091556 7 1 0.000008303 -0.000002162 -0.000008233 8 1 0.000001736 -0.000003518 -0.000086545 9 1 0.000001736 0.000003529 -0.000086544 10 1 0.000008303 0.000002163 -0.000008233 11 16 -0.000258777 -0.000000005 0.000107881 12 8 -0.001307258 0.000000022 -0.000244259 13 8 0.000719919 0.000000048 -0.000856363 14 6 0.000079568 -0.000053229 0.000723307 15 1 0.000013793 -0.000038528 0.000100466 16 1 0.000014004 0.000043716 0.000083688 17 6 0.000079568 0.000053140 0.000723315 18 1 0.000014003 -0.000043726 0.000083683 19 1 0.000013794 0.000038515 0.000100471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307258 RMS 0.000305816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013428184 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.36241 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728079 -0.710380 -0.209603 2 6 0 0.728088 0.710396 -0.209517 3 6 0 1.930064 1.410056 -0.147919 4 6 0 3.136587 0.697662 -0.075310 5 6 0 3.136579 -0.697690 -0.075395 6 6 0 1.930047 -1.410061 -0.148092 7 1 0 1.936101 2.498394 -0.146279 8 1 0 4.078221 1.242235 -0.014651 9 1 0 4.078206 -1.242282 -0.014803 10 1 0 1.936071 -2.498399 -0.146584 11 16 0 -1.734048 0.000001 0.153292 12 8 0 -2.017072 -0.000083 1.570865 13 8 0 -2.838743 0.000064 -0.780154 14 6 0 -0.623767 -1.340461 -0.225645 15 1 0 -0.845534 -1.811886 -1.204791 16 1 0 -0.700594 -2.175044 0.500048 17 6 0 -0.623751 1.340496 -0.225482 18 1 0 -0.700568 2.174991 0.500313 19 1 0 -0.845512 1.812043 -1.204570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420776 0.000000 3 C 2.438200 1.392144 0.000000 4 C 2.793121 2.412269 1.403023 0.000000 5 C 2.412269 2.793121 2.429718 1.395353 0.000000 6 C 1.392144 2.438200 2.820116 2.429718 1.403023 7 H 3.429221 2.158757 1.088356 2.165373 3.414839 8 H 3.882546 3.397678 2.158820 1.089455 2.157241 9 H 3.397678 3.882546 3.415718 2.157241 1.089455 10 H 2.158757 3.429221 3.908460 3.414839 2.165373 11 S 2.588127 2.588127 3.937600 4.925655 4.925655 12 O 3.348200 3.348200 4.530187 5.454992 5.454992 13 O 3.681369 3.681370 5.012915 6.057064 6.057064 14 C 1.491559 2.456377 3.754123 4.279814 3.817844 15 H 2.163324 3.135086 4.381989 4.840542 4.286512 16 H 2.165630 3.297026 4.493680 4.827777 4.151819 17 C 2.456377 1.491559 2.555939 3.817844 4.279814 18 H 3.297026 2.165630 2.815237 4.151819 4.827778 19 H 3.135086 2.163324 2.996986 4.286512 4.840542 6 7 8 9 10 6 C 0.000000 7 H 3.908460 0.000000 8 H 3.415718 2.486753 0.000000 9 H 2.158820 4.312604 2.484517 0.000000 10 H 1.088356 4.996793 4.312604 2.486753 0.000000 11 S 3.937600 4.449910 5.945908 5.945908 4.449910 12 O 4.530187 4.981822 6.419487 6.419487 4.981822 13 O 5.012915 5.426102 7.069185 7.069185 5.426102 14 C 2.555939 4.614762 5.368755 4.707722 2.810666 15 H 2.996986 5.237982 5.915019 5.097425 3.054248 16 H 2.815237 5.404713 5.897438 4.896126 2.733989 17 C 3.754123 2.810666 4.707722 5.368755 4.614762 18 H 4.493680 2.733989 4.896126 5.897439 5.404713 19 H 4.381989 3.054248 5.097425 5.915019 5.237981 11 12 13 14 15 11 S 0.000000 12 O 1.445551 0.000000 13 O 1.446262 2.490469 0.000000 14 C 1.781335 2.639197 2.647755 0.000000 15 H 2.432443 3.515593 2.726970 1.109120 0.000000 16 H 2.432917 2.758662 3.307823 1.108631 1.749105 17 C 1.781335 2.639197 2.647755 2.680957 3.308435 18 H 2.432917 2.758662 3.307824 3.590448 4.338616 19 H 2.432443 3.515593 2.726970 3.308435 3.623929 16 17 18 19 16 H 0.000000 17 C 3.590448 0.000000 18 H 4.350035 1.108631 0.000000 19 H 4.338615 1.109120 1.749105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169399 0.6852011 0.6090831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4925815944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100005779679 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075260 -0.000007533 0.000361351 2 6 0.000075261 0.000007488 0.000361349 3 6 0.000094369 -0.000024184 -0.000087776 4 6 0.000107716 0.000009954 -0.000575452 5 6 0.000107715 -0.000009884 -0.000575453 6 6 0.000094369 0.000024193 -0.000087769 7 1 0.000007545 -0.000002120 -0.000007878 8 1 0.000000222 -0.000003493 -0.000081979 9 1 0.000000222 0.000003503 -0.000081978 10 1 0.000007544 0.000002120 -0.000007876 11 16 -0.000239074 -0.000000005 0.000102629 12 8 -0.001235057 0.000000018 -0.000248380 13 8 0.000701652 0.000000048 -0.000803399 14 6 0.000074601 -0.000049697 0.000690089 15 1 0.000013163 -0.000035770 0.000097517 16 1 0.000013363 0.000043298 0.000078695 17 6 0.000074602 0.000049613 0.000690097 18 1 0.000013363 -0.000043309 0.000078691 19 1 0.000013163 0.000035759 0.000097522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235057 RMS 0.000290367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014272061 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.60670 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729129 -0.710315 -0.203336 2 6 0 0.729137 0.710331 -0.203249 3 6 0 1.931603 1.409966 -0.149461 4 6 0 3.138609 0.697679 -0.085292 5 6 0 3.138601 -0.697706 -0.085377 6 6 0 1.931586 -1.409970 -0.149633 7 1 0 1.937594 2.498310 -0.147927 8 1 0 4.080651 1.242256 -0.031424 9 1 0 4.080637 -1.242301 -0.031576 10 1 0 1.937564 -2.498315 -0.148232 11 16 0 -1.735306 0.000001 0.153877 12 8 0 -2.033296 -0.000083 1.568424 13 8 0 -2.830166 0.000065 -0.791171 14 6 0 -0.622313 -1.341190 -0.213622 15 1 0 -0.843604 -1.821404 -1.188688 16 1 0 -0.698000 -2.169667 0.519302 17 6 0 -0.622297 1.341223 -0.213459 18 1 0 -0.697974 2.169612 0.519566 19 1 0 -0.843582 1.821559 -1.188466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420647 0.000000 3 C 2.438122 1.392230 0.000000 4 C 2.793202 2.412390 1.402973 0.000000 5 C 2.412390 2.793202 2.429657 1.395386 0.000000 6 C 1.392230 2.438122 2.819936 2.429657 1.402973 7 H 3.429101 2.158772 1.088362 2.165325 3.414799 8 H 3.882627 3.397810 2.158812 1.089454 2.157273 9 H 3.397810 3.882627 3.415664 2.157273 1.089454 10 H 2.158772 3.429101 3.908286 3.414799 2.165325 11 S 2.589516 2.589516 3.940335 4.929402 4.929402 12 O 3.357760 3.357760 4.545304 5.474509 5.474509 13 O 3.676788 3.676788 5.007400 6.050719 6.050719 14 C 1.491477 2.456678 3.754392 4.279952 3.817720 15 H 2.163082 3.139154 4.384463 4.839554 4.282282 16 H 2.165319 3.294418 4.491751 4.827709 4.153529 17 C 2.456678 1.491477 2.555626 3.817720 4.279952 18 H 3.294418 2.165319 2.817682 4.153529 4.827709 19 H 3.139154 2.163082 2.991754 4.282282 4.839554 6 7 8 9 10 6 C 0.000000 7 H 3.908286 0.000000 8 H 3.415664 2.486753 0.000000 9 H 2.158812 4.312580 2.484557 0.000000 10 H 1.088362 4.996626 4.312580 2.486753 0.000000 11 S 3.940335 4.452284 5.950034 5.950034 4.452284 12 O 4.545304 4.995578 6.440751 6.440751 4.995578 13 O 5.007400 5.420934 7.062553 7.062552 5.420934 14 C 2.555626 4.615106 5.368917 4.707511 2.810015 15 H 2.991754 5.241963 5.913845 5.091406 3.045595 16 H 2.817682 5.401996 5.897459 4.898861 2.738577 17 C 3.754392 2.810015 4.707511 5.368917 4.615106 18 H 4.491751 2.738577 4.898861 5.897459 5.401996 19 H 4.384463 3.045596 5.091406 5.913845 5.241963 11 12 13 14 15 11 S 0.000000 12 O 1.445593 0.000000 13 O 1.446317 2.490520 0.000000 14 C 1.781180 2.639153 2.647101 0.000000 15 H 2.432104 3.512014 2.724371 1.109202 0.000000 16 H 2.432489 2.755135 3.312282 1.108729 1.749205 17 C 1.781180 2.639153 2.647101 2.682413 3.316966 18 H 2.432489 2.755135 3.312282 3.587342 4.343679 19 H 2.432104 3.512014 2.724371 3.316966 3.642963 16 17 18 19 16 H 0.000000 17 C 3.587342 0.000000 18 H 4.339279 1.108729 0.000000 19 H 4.343679 1.109202 1.749205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179094 0.6843880 0.6082947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4457714168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100153325600 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.02D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070924 -0.000007945 0.000341345 2 6 0.000070924 0.000007903 0.000341347 3 6 0.000085578 -0.000023673 -0.000083969 4 6 0.000094105 0.000009810 -0.000544879 5 6 0.000094104 -0.000009745 -0.000544877 6 6 0.000085578 0.000023683 -0.000083965 7 1 0.000006829 -0.000002079 -0.000007521 8 1 -0.000001187 -0.000003469 -0.000077513 9 1 -0.000001187 0.000003479 -0.000077512 10 1 0.000006829 0.000002080 -0.000007522 11 16 -0.000220445 -0.000000005 0.000097431 12 8 -0.001164471 0.000000021 -0.000251392 13 8 0.000682335 0.000000043 -0.000751870 14 6 0.000069748 -0.000046253 0.000657165 15 1 0.000012568 -0.000033037 0.000094543 16 1 0.000012726 0.000042824 0.000073737 17 6 0.000069749 0.000046173 0.000657173 18 1 0.000012725 -0.000042833 0.000073731 19 1 0.000012569 0.000033024 0.000094547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164471 RMS 0.000275241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015190399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 16.85100 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730161 -0.710254 -0.197090 2 6 0 0.730169 0.710269 -0.197004 3 6 0 1.933069 1.409879 -0.151015 4 6 0 3.140496 0.697696 -0.095260 5 6 0 3.140488 -0.697722 -0.095345 6 6 0 1.933052 -1.409884 -0.151187 7 1 0 1.939014 2.498230 -0.149586 8 1 0 4.082898 1.242277 -0.048159 9 1 0 4.082883 -1.242320 -0.048310 10 1 0 1.938984 -2.498235 -0.149891 11 16 0 -1.736506 0.000001 0.154461 12 8 0 -2.049446 -0.000083 1.565820 13 8 0 -2.821393 0.000066 -0.802096 14 6 0 -0.620868 -1.341894 -0.201549 15 1 0 -0.841710 -1.830920 -1.172418 16 1 0 -0.695404 -2.164149 0.538608 17 6 0 -0.620852 1.341926 -0.201386 18 1 0 -0.695378 2.164092 0.538872 19 1 0 -0.841688 1.831072 -1.172195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420522 0.000000 3 C 2.438047 1.392314 0.000000 4 C 2.793279 2.412506 1.402923 0.000000 5 C 2.412506 2.793279 2.429597 1.395418 0.000000 6 C 1.392314 2.438047 2.819763 2.429597 1.402923 7 H 3.428986 2.158786 1.088368 2.165279 3.414761 8 H 3.882705 3.397937 2.158804 1.089453 2.157303 9 H 3.397937 3.882705 3.415612 2.157303 1.089453 10 H 2.158786 3.428986 3.908118 3.414761 2.165279 11 S 2.590849 2.590849 3.942950 4.932980 4.932980 12 O 3.367256 3.367256 4.560257 5.493777 5.493777 13 O 3.672073 3.672073 5.001639 6.044041 6.044041 14 C 1.491398 2.456969 3.754651 4.280080 3.817596 15 H 2.162853 3.143227 4.386963 4.838609 4.278098 16 H 2.165017 3.291756 4.489780 4.827637 4.155282 17 C 2.456969 1.491398 2.555321 3.817596 4.280080 18 H 3.291757 2.165017 2.820197 4.155282 4.827637 19 H 3.143227 2.162853 2.986552 4.278098 4.838609 6 7 8 9 10 6 C 0.000000 7 H 3.908118 0.000000 8 H 3.415612 2.486754 0.000000 9 H 2.158804 4.312556 2.484596 0.000000 10 H 1.088368 4.996464 4.312556 2.486754 0.000000 11 S 3.942950 4.454553 5.953971 5.953971 4.454553 12 O 4.560257 5.009192 6.461736 6.461736 5.009192 13 O 5.001639 5.415539 7.055547 7.055547 5.415539 14 C 2.555321 4.615436 5.369067 4.707300 2.809383 15 H 2.986552 5.245965 5.912720 5.085438 3.036961 16 H 2.820197 5.399217 5.897474 4.901659 2.743291 17 C 3.754651 2.809383 4.707300 5.369067 4.615436 18 H 4.489780 2.743290 4.901659 5.897474 5.399217 19 H 4.386962 3.036961 5.085439 5.912720 5.245964 11 12 13 14 15 11 S 0.000000 12 O 1.445637 0.000000 13 O 1.446368 2.490568 0.000000 14 C 1.781032 2.639108 2.646474 0.000000 15 H 2.431777 3.508353 2.721909 1.109281 0.000000 16 H 2.432079 2.751686 3.316797 1.108824 1.749303 17 C 1.781032 2.639108 2.646474 2.683821 3.325452 18 H 2.432079 2.751686 3.316797 3.584092 4.348568 19 H 2.431777 3.508353 2.721909 3.325452 3.661992 16 17 18 19 16 H 0.000000 17 C 3.584092 0.000000 18 H 4.328241 1.108824 0.000000 19 H 4.348568 1.109281 1.749303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188238 0.6836124 0.6075424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4010754622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000177 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100293118607 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066719 -0.000008324 0.000321882 2 6 0.000066720 0.000008284 0.000321882 3 6 0.000077290 -0.000023184 -0.000080128 4 6 0.000081397 0.000009685 -0.000514953 5 6 0.000081397 -0.000009623 -0.000514955 6 6 0.000077290 0.000023193 -0.000080123 7 1 0.000006155 -0.000002040 -0.000007163 8 1 -0.000002493 -0.000003447 -0.000073149 9 1 -0.000002492 0.000003456 -0.000073149 10 1 0.000006155 0.000002041 -0.000007162 11 16 -0.000202916 -0.000000004 0.000092308 12 8 -0.001095472 0.000000021 -0.000253320 13 8 0.000662020 0.000000039 -0.000701755 14 6 0.000065022 -0.000042937 0.000624535 15 1 0.000012002 -0.000030321 0.000091539 16 1 0.000012091 0.000042291 0.000068817 17 6 0.000065022 0.000042861 0.000624541 18 1 0.000012091 -0.000042300 0.000068812 19 1 0.000012002 0.000030310 0.000091543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095472 RMS 0.000260430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016190992 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.09529 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731174 -0.710194 -0.190867 2 6 0 0.731182 0.710208 -0.190780 3 6 0 1.934462 1.409796 -0.152580 4 6 0 3.142250 0.697713 -0.105214 5 6 0 3.142242 -0.697737 -0.105299 6 6 0 1.934445 -1.409801 -0.152752 7 1 0 1.940361 2.498153 -0.151255 8 1 0 4.084961 1.242296 -0.064854 9 1 0 4.084946 -1.242337 -0.065006 10 1 0 1.940331 -2.498157 -0.151560 11 16 0 -1.737647 0.000001 0.155042 12 8 0 -2.065519 -0.000083 1.563054 13 8 0 -2.812426 0.000066 -0.812927 14 6 0 -0.619432 -1.342574 -0.189430 15 1 0 -0.839852 -1.840428 -1.155984 16 1 0 -0.692808 -2.158489 0.557962 17 6 0 -0.619416 1.342604 -0.189267 18 1 0 -0.692782 2.158430 0.558224 19 1 0 -0.839830 1.840578 -1.155760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420402 0.000000 3 C 2.437976 1.392395 0.000000 4 C 2.793354 2.412618 1.402875 0.000000 5 C 2.412618 2.793354 2.429540 1.395450 0.000000 6 C 1.392395 2.437976 2.819597 2.429540 1.402875 7 H 3.428876 2.158800 1.088373 2.165235 3.414724 8 H 3.882780 3.398059 2.158795 1.089451 2.157333 9 H 3.398059 3.882780 3.415562 2.157333 1.089451 10 H 2.158800 3.428876 3.907958 3.414724 2.165235 11 S 2.592124 2.592124 3.945445 4.936389 4.936389 12 O 3.376683 3.376683 4.575042 5.512794 5.512794 13 O 3.667224 3.667224 4.995632 6.037030 6.037030 14 C 1.491322 2.457250 3.754900 4.280200 3.817470 15 H 2.162638 3.147302 4.389486 4.837707 4.273962 16 H 2.164723 3.289041 4.487769 4.827562 4.157080 17 C 2.457250 1.491322 2.555025 3.817470 4.280200 18 H 3.289041 2.164723 2.822783 4.157080 4.827562 19 H 3.147302 2.162638 2.981381 4.273962 4.837707 6 7 8 9 10 6 C 0.000000 7 H 3.907958 0.000000 8 H 3.415562 2.486755 0.000000 9 H 2.158795 4.312534 2.484634 0.000000 10 H 1.088373 4.996310 4.312534 2.486755 0.000000 11 S 3.945445 4.456717 5.957719 5.957719 4.456717 12 O 4.575042 5.022660 6.482437 6.482437 5.022660 13 O 4.995632 5.409920 7.048170 7.048169 5.409919 14 C 2.555025 4.615753 5.369207 4.707090 2.808771 15 H 2.981381 5.249985 5.911643 5.079525 3.028348 16 H 2.822783 5.396376 5.897483 4.904523 2.748129 17 C 3.754900 2.808771 4.707090 5.369207 4.615753 18 H 4.487770 2.748129 4.904523 5.897484 5.396377 19 H 4.389486 3.028348 5.079525 5.911643 5.249985 11 12 13 14 15 11 S 0.000000 12 O 1.445682 0.000000 13 O 1.446414 2.490614 0.000000 14 C 1.780891 2.639062 2.645875 0.000000 15 H 2.431461 3.504611 2.719587 1.109355 0.000000 16 H 2.431690 2.748321 3.321367 1.108917 1.749398 17 C 1.780891 2.639062 2.645875 2.685178 3.333890 18 H 2.431690 2.748321 3.321367 3.580697 4.353274 19 H 2.431461 3.504611 2.719587 3.333890 3.681006 16 17 18 19 16 H 0.000000 17 C 3.580697 0.000000 18 H 4.316919 1.108917 0.000000 19 H 4.353274 1.109355 1.749398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196845 0.6828741 0.6068262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3584924499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100425306017 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062658 -0.000008693 0.000302935 2 6 0.000062658 0.000008655 0.000302939 3 6 0.000069477 -0.000022717 -0.000076258 4 6 0.000069575 0.000009559 -0.000485657 5 6 0.000069574 -0.000009501 -0.000485656 6 6 0.000069477 0.000022726 -0.000076255 7 1 0.000005520 -0.000002003 -0.000006803 8 1 -0.000003699 -0.000003425 -0.000068886 9 1 -0.000003699 0.000003433 -0.000068885 10 1 0.000005520 0.000002004 -0.000006803 11 16 -0.000186449 -0.000000005 0.000087259 12 8 -0.001028037 0.000000021 -0.000254192 13 8 0.000640748 0.000000037 -0.000653025 14 6 0.000060414 -0.000039744 0.000592197 15 1 0.000011464 -0.000027630 0.000088506 16 1 0.000011461 0.000041701 0.000063939 17 6 0.000060414 0.000039672 0.000592203 18 1 0.000011460 -0.000041709 0.000063933 19 1 0.000011465 0.000027618 0.000088509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028037 RMS 0.000245922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017287036 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.33958 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732168 -0.710137 -0.184664 2 6 0 0.732177 0.710151 -0.184577 3 6 0 1.935781 1.409717 -0.154157 4 6 0 3.143870 0.697729 -0.115153 5 6 0 3.143861 -0.697752 -0.115238 6 6 0 1.935764 -1.409721 -0.154329 7 1 0 1.941635 2.498079 -0.152934 8 1 0 4.086841 1.242315 -0.081512 9 1 0 4.086826 -1.242354 -0.081664 10 1 0 1.941605 -2.498083 -0.153239 11 16 0 -1.738730 0.000001 0.155622 12 8 0 -2.081512 -0.000083 1.560125 13 8 0 -2.803267 0.000067 -0.823662 14 6 0 -0.618005 -1.343227 -0.177266 15 1 0 -0.838028 -1.849923 -1.139387 16 1 0 -0.690212 -2.152688 0.577355 17 6 0 -0.617989 1.343255 -0.177102 18 1 0 -0.690187 2.152626 0.577617 19 1 0 -0.838006 1.850071 -1.139161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420287 0.000000 3 C 2.437907 1.392473 0.000000 4 C 2.793425 2.412724 1.402829 0.000000 5 C 2.412724 2.793425 2.429485 1.395481 0.000000 6 C 1.392473 2.437907 2.819438 2.429485 1.402829 7 H 3.428770 2.158814 1.088378 2.165192 3.414690 8 H 3.882852 3.398175 2.158787 1.089450 2.157362 9 H 3.398175 3.882852 3.415513 2.157362 1.089450 10 H 2.158814 3.428770 3.907805 3.414690 2.165192 11 S 2.593342 2.593342 3.947820 4.939627 4.939627 12 O 3.386039 3.386039 4.589655 5.531556 5.531556 13 O 3.662241 3.662241 4.989381 6.029689 6.029689 14 C 1.491250 2.457520 3.755137 4.280311 3.817346 15 H 2.162435 3.151377 4.392032 4.836847 4.269874 16 H 2.164438 3.286271 4.485719 4.827487 4.158924 17 C 2.457520 1.491250 2.554738 3.817346 4.280311 18 H 3.286271 2.164438 2.825440 4.158924 4.827487 19 H 3.151377 2.162435 2.976245 4.269874 4.836847 6 7 8 9 10 6 C 0.000000 7 H 3.907805 0.000000 8 H 3.415513 2.486756 0.000000 9 H 2.158787 4.312512 2.484669 0.000000 10 H 1.088378 4.996162 4.312512 2.486756 0.000000 11 S 3.947820 4.458776 5.961279 5.961279 4.458776 12 O 4.589655 5.035979 6.502853 6.502854 5.035980 13 O 4.989381 5.404075 7.040423 7.040423 5.404075 14 C 2.554738 4.616056 5.369337 4.706884 2.808180 15 H 2.976245 5.254021 5.910615 5.073668 3.019761 16 H 2.825440 5.393475 5.897490 4.907455 2.753094 17 C 3.755137 2.808180 4.706884 5.369337 4.616056 18 H 4.485719 2.753094 4.907455 5.897491 5.393475 19 H 4.392031 3.019762 5.073668 5.910615 5.254020 11 12 13 14 15 11 S 0.000000 12 O 1.445728 0.000000 13 O 1.446456 2.490656 0.000000 14 C 1.780757 2.639018 2.645304 0.000000 15 H 2.431158 3.500789 2.717408 1.109427 0.000000 16 H 2.431320 2.745043 3.325989 1.109006 1.749491 17 C 1.780757 2.639018 2.645304 2.686482 3.342274 18 H 2.431320 2.745043 3.325989 3.577156 4.357793 19 H 2.431158 3.500789 2.717408 3.342274 3.699994 16 17 18 19 16 H 0.000000 17 C 3.577156 0.000000 18 H 4.305314 1.109006 0.000000 19 H 4.357792 1.109427 1.749491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204931 0.6821729 0.6061461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3180214915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100550029852 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058750 -0.000009073 0.000284489 2 6 0.000058751 0.000009037 0.000284487 3 6 0.000062107 -0.000022273 -0.000072369 4 6 0.000058620 0.000009414 -0.000456961 5 6 0.000058619 -0.000009359 -0.000456964 6 6 0.000062108 0.000022281 -0.000072363 7 1 0.000004926 -0.000001967 -0.000006444 8 1 -0.000004810 -0.000003404 -0.000064720 9 1 -0.000004809 0.000003412 -0.000064720 10 1 0.000004926 0.000001968 -0.000006443 11 16 -0.000171011 -0.000000004 0.000082286 12 8 -0.000962142 0.000000021 -0.000254035 13 8 0.000618551 0.000000033 -0.000605648 14 6 0.000055920 -0.000036673 0.000560151 15 1 0.000010953 -0.000024964 0.000085444 16 1 0.000010834 0.000041051 0.000059103 17 6 0.000055921 0.000036604 0.000560156 18 1 0.000010834 -0.000041059 0.000059100 19 1 0.000010953 0.000024955 0.000085448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962142 RMS 0.000231707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018499938 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.58387 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733143 -0.710082 -0.178480 2 6 0 0.733151 0.710095 -0.178394 3 6 0 1.937025 1.409641 -0.155743 4 6 0 3.145356 0.697744 -0.125078 5 6 0 3.145348 -0.697766 -0.125163 6 6 0 1.937008 -1.409645 -0.155915 7 1 0 1.942835 2.498008 -0.154621 8 1 0 4.088540 1.242333 -0.098133 9 1 0 4.088525 -1.242369 -0.098285 10 1 0 1.942805 -2.498013 -0.154925 11 16 0 -1.739753 0.000001 0.156199 12 8 0 -2.097421 -0.000082 1.557033 13 8 0 -2.793917 0.000067 -0.834298 14 6 0 -0.616589 -1.343852 -0.165059 15 1 0 -0.836238 -1.859400 -1.122630 16 1 0 -0.687620 -2.146745 0.596783 17 6 0 -0.616573 1.343879 -0.164895 18 1 0 -0.687594 2.146681 0.597045 19 1 0 -0.836215 1.859546 -1.122403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420177 0.000000 3 C 2.437842 1.392548 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429433 1.395511 0.000000 6 C 1.392548 2.437842 2.819286 2.429433 1.402784 7 H 3.428669 2.158827 1.088383 2.165151 3.414657 8 H 3.882920 3.398287 2.158779 1.089449 2.157389 9 H 3.398287 3.882920 3.415467 2.157389 1.089449 10 H 2.158827 3.428669 3.907658 3.414657 2.165151 11 S 2.594502 2.594502 3.950074 4.942697 4.942697 12 O 3.395320 3.395320 4.604094 5.550061 5.550061 13 O 3.657124 3.657124 4.982885 6.022019 6.022018 14 C 1.491181 2.457778 3.755363 4.280414 3.817222 15 H 2.162245 3.155450 4.394597 4.836030 4.265836 16 H 2.164163 3.283447 4.483630 4.827412 4.160816 17 C 2.457778 1.491181 2.554461 3.817222 4.280414 18 H 3.283447 2.164163 2.828170 4.160816 4.827412 19 H 3.155450 2.162245 2.971146 4.265836 4.836030 6 7 8 9 10 6 C 0.000000 7 H 3.907658 0.000000 8 H 3.415467 2.486757 0.000000 9 H 2.158779 4.312492 2.484702 0.000000 10 H 1.088383 4.996021 4.312492 2.486757 0.000000 11 S 3.950075 4.460729 5.964652 5.964652 4.460729 12 O 4.604094 5.049147 6.522982 6.522982 5.049147 13 O 4.982885 5.398008 7.032309 7.032309 5.398008 14 C 2.554461 4.616346 5.369457 4.706682 2.807612 15 H 2.971146 5.258069 5.909634 5.067869 3.011206 16 H 2.828170 5.390514 5.897496 4.910456 2.758186 17 C 3.755363 2.807612 4.706682 5.369457 4.616346 18 H 4.483630 2.758186 4.910456 5.897496 5.390514 19 H 4.394597 3.011206 5.067869 5.909634 5.258069 11 12 13 14 15 11 S 0.000000 12 O 1.445774 0.000000 13 O 1.446494 2.490697 0.000000 14 C 1.780630 2.638974 2.644760 0.000000 15 H 2.430867 3.496890 2.715375 1.109494 0.000000 16 H 2.430970 2.741857 3.330658 1.109092 1.749581 17 C 1.780630 2.638974 2.644760 2.687731 3.350598 18 H 2.430970 2.741857 3.330658 3.573466 4.362116 19 H 2.430867 3.496890 2.715375 3.350598 3.718946 16 17 18 19 16 H 0.000000 17 C 3.573466 0.000000 18 H 4.293426 1.109092 0.000000 19 H 4.362116 1.109494 1.749581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212509 0.6815089 0.6055018 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2796619058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100667426617 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054963 -0.000009387 0.000266510 2 6 0.000054963 0.000009355 0.000266517 3 6 0.000055247 -0.000021853 -0.000068454 4 6 0.000048467 0.000009321 -0.000428857 5 6 0.000048467 -0.000009270 -0.000428855 6 6 0.000055247 0.000021861 -0.000068455 7 1 0.000004370 -0.000001934 -0.000006082 8 1 -0.000005828 -0.000003384 -0.000060645 9 1 -0.000005828 0.000003391 -0.000060644 10 1 0.000004370 0.000001934 -0.000006084 11 16 -0.000156573 -0.000000004 0.000077399 12 8 -0.000897760 0.000000020 -0.000252839 13 8 0.000595441 0.000000032 -0.000559626 14 6 0.000051550 -0.000033747 0.000528389 15 1 0.000010465 -0.000022328 0.000082351 16 1 0.000010212 0.000040343 0.000054318 17 6 0.000051551 0.000033682 0.000528395 18 1 0.000010211 -0.000040348 0.000054310 19 1 0.000010466 0.000022315 0.000082353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897760 RMS 0.000217774 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019829068 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 17.82816 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734098 -0.710030 -0.172316 2 6 0 0.734106 0.710042 -0.172229 3 6 0 1.938195 1.409569 -0.157339 4 6 0 3.146709 0.697759 -0.134988 5 6 0 3.146701 -0.697780 -0.135073 6 6 0 1.938178 -1.409573 -0.157511 7 1 0 1.943962 2.497941 -0.156314 8 1 0 4.090058 1.242349 -0.114718 9 1 0 4.090043 -1.242384 -0.114869 10 1 0 1.943932 -2.497946 -0.156619 11 16 0 -1.740717 0.000001 0.156773 12 8 0 -2.113245 -0.000082 1.553778 13 8 0 -2.784376 0.000068 -0.844834 14 6 0 -0.615182 -1.344449 -0.152811 15 1 0 -0.834480 -1.868853 -1.105715 16 1 0 -0.685032 -2.140661 0.616239 17 6 0 -0.615166 1.344475 -0.152647 18 1 0 -0.685006 2.140594 0.616499 19 1 0 -0.834458 1.868998 -1.105488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420072 0.000000 3 C 2.437781 1.392620 0.000000 4 C 2.793557 2.412922 1.402740 0.000000 5 C 2.412922 2.793557 2.429384 1.395539 0.000000 6 C 1.392620 2.437781 2.819142 2.429384 1.402740 7 H 3.428572 2.158840 1.088388 2.165113 3.414626 8 H 3.882985 3.398392 2.158771 1.089448 2.157415 9 H 3.398392 3.882985 3.415423 2.157415 1.089448 10 H 2.158840 3.428572 3.907519 3.414626 2.165113 11 S 2.595602 2.595602 3.952207 4.945597 4.945597 12 O 3.404524 3.404524 4.618355 5.568306 5.568306 13 O 3.651874 3.651874 4.976146 6.014020 6.014020 14 C 1.491115 2.458025 3.755579 4.280509 3.817101 15 H 2.162069 3.159519 4.397181 4.835254 4.261850 16 H 2.163897 3.280570 4.481504 4.827340 4.162757 17 C 2.458025 1.491115 2.554195 3.817101 4.280509 18 H 3.280570 2.163897 2.830973 4.162758 4.827340 19 H 3.159519 2.162069 2.966086 4.261850 4.835254 6 7 8 9 10 6 C 0.000000 7 H 3.907519 0.000000 8 H 3.415423 2.486759 0.000000 9 H 2.158771 4.312473 2.484734 0.000000 10 H 1.088388 4.995887 4.312473 2.486759 0.000000 11 S 3.952207 4.462576 5.967837 5.967837 4.462577 12 O 4.618356 5.062160 6.542819 6.542819 5.062160 13 O 4.976146 5.391717 7.023830 7.023830 5.391717 14 C 2.554195 4.616621 5.369568 4.706485 2.807068 15 H 2.966086 5.262129 5.908700 5.062131 3.002684 16 H 2.830973 5.387493 5.897503 4.913528 2.763406 17 C 3.755579 2.807068 4.706485 5.369568 4.616621 18 H 4.481504 2.763406 4.913528 5.897503 5.387493 19 H 4.397181 3.002685 5.062131 5.908700 5.262128 11 12 13 14 15 11 S 0.000000 12 O 1.445822 0.000000 13 O 1.446528 2.490735 0.000000 14 C 1.780510 2.638932 2.644244 0.000000 15 H 2.430588 3.492914 2.713489 1.109557 0.000000 16 H 2.430640 2.738768 3.335371 1.109175 1.749668 17 C 1.780510 2.638932 2.644244 2.688924 3.358856 18 H 2.430640 2.738768 3.335371 3.569627 4.366238 19 H 2.430588 3.492915 2.713489 3.358856 3.737851 16 17 18 19 16 H 0.000000 17 C 3.569627 0.000000 18 H 4.281255 1.109175 0.000000 19 H 4.366238 1.109557 1.749668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219592 0.6808818 0.6048934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2434117851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100777627030 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051324 -0.000009699 0.000248991 2 6 0.000051323 0.000009667 0.000248985 3 6 0.000048824 -0.000021451 -0.000064536 4 6 0.000039124 0.000009216 -0.000401306 5 6 0.000039124 -0.000009167 -0.000401306 6 6 0.000048823 0.000021458 -0.000064524 7 1 0.000003851 -0.000001902 -0.000005728 8 1 -0.000006758 -0.000003365 -0.000056661 9 1 -0.000006758 0.000003372 -0.000056659 10 1 0.000003851 0.000001902 -0.000005724 11 16 -0.000143096 -0.000000003 0.000072585 12 8 -0.000834860 0.000000019 -0.000250643 13 8 0.000571450 0.000000028 -0.000514907 14 6 0.000047293 -0.000030958 0.000496912 15 1 0.000010003 -0.000019717 0.000079225 16 1 0.000009593 0.000039573 0.000049574 17 6 0.000047293 0.000030896 0.000496915 18 1 0.000009595 -0.000039582 0.000049576 19 1 0.000010001 0.000019713 0.000079230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834860 RMS 0.000204110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021304388 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.07245 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735032 -0.709980 -0.166169 2 6 0 0.735041 0.709992 -0.166082 3 6 0 1.939290 1.409501 -0.158943 4 6 0 3.147930 0.697774 -0.144884 5 6 0 3.147922 -0.697793 -0.144969 6 6 0 1.939273 -1.409505 -0.159115 7 1 0 1.945015 2.497878 -0.158016 8 1 0 4.091396 1.242365 -0.131267 9 1 0 4.091381 -1.242398 -0.131418 10 1 0 1.944985 -2.497882 -0.158320 11 16 0 -1.741622 0.000001 0.157345 12 8 0 -2.128980 -0.000082 1.550360 13 8 0 -2.774648 0.000069 -0.855268 14 6 0 -0.613785 -1.345017 -0.140525 15 1 0 -0.832754 -1.878278 -1.088647 16 1 0 -0.682449 -2.134436 0.635715 17 6 0 -0.613769 1.345041 -0.140361 18 1 0 -0.682423 2.134367 0.635975 19 1 0 -0.832732 1.878421 -1.088418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419972 0.000000 3 C 2.437722 1.392688 0.000000 4 C 2.793617 2.413013 1.402699 0.000000 5 C 2.413013 2.793617 2.429336 1.395567 0.000000 6 C 1.392688 2.437722 2.819006 2.429336 1.402699 7 H 3.428481 2.158851 1.088392 2.165076 3.414597 8 H 3.883046 3.398493 2.158763 1.089447 2.157440 9 H 3.398493 3.883046 3.415380 2.157440 1.089447 10 H 2.158851 3.428481 3.907387 3.414597 2.165076 11 S 2.596642 2.596642 3.954219 4.948328 4.948328 12 O 3.413648 3.413648 4.632436 5.586289 5.586289 13 O 3.646489 3.646489 4.969163 6.005695 6.005695 14 C 1.491052 2.458260 3.755782 4.280597 3.816982 15 H 2.161906 3.163581 4.399780 4.834519 4.257916 16 H 2.163642 3.277640 4.479340 4.827271 4.164750 17 C 2.458260 1.491052 2.553940 3.816982 4.280597 18 H 3.277640 2.163642 2.833850 4.164750 4.827271 19 H 3.163581 2.161906 2.961066 4.257916 4.834519 6 7 8 9 10 6 C 0.000000 7 H 3.907387 0.000000 8 H 3.415380 2.486761 0.000000 9 H 2.158763 4.312454 2.484763 0.000000 10 H 1.088392 4.995760 4.312454 2.486761 0.000000 11 S 3.954219 4.464318 5.970835 5.970835 4.464318 12 O 4.632436 5.075016 6.562364 6.562364 5.075016 13 O 4.969163 5.385205 7.014987 7.014987 5.385205 14 C 2.553940 4.616882 5.369670 4.706294 2.806549 15 H 2.961066 5.266195 5.907812 5.056455 2.994203 16 H 2.833850 5.384414 5.897512 4.916673 2.768753 17 C 3.755782 2.806549 4.706294 5.369670 4.616882 18 H 4.479340 2.768753 4.916673 5.897511 5.384413 19 H 4.399781 2.994203 5.056455 5.907812 5.266196 11 12 13 14 15 11 S 0.000000 12 O 1.445869 0.000000 13 O 1.446557 2.490770 0.000000 14 C 1.780398 2.638893 2.643755 0.000000 15 H 2.430323 3.488865 2.711753 1.109617 0.000000 16 H 2.430331 2.735781 3.340126 1.109255 1.749752 17 C 1.780398 2.638893 2.643755 2.690058 3.367044 18 H 2.430331 2.735781 3.340126 3.565638 4.370153 19 H 2.430323 3.488865 2.711753 3.367044 3.756698 16 17 18 19 16 H 0.000000 17 C 3.565638 0.000000 18 H 4.268803 1.109255 0.000000 19 H 4.370153 1.109617 1.749752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226194 0.6802917 0.6043207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2092699182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880755826 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047838 -0.000010014 0.000231882 2 6 0.000047839 0.000009988 0.000231886 3 6 0.000042817 -0.000021076 -0.000060588 4 6 0.000030570 0.000009099 -0.000374291 5 6 0.000030569 -0.000009054 -0.000374299 6 6 0.000042819 0.000021083 -0.000060597 7 1 0.000003369 -0.000001872 -0.000005365 8 1 -0.000007603 -0.000003346 -0.000052757 9 1 -0.000007602 0.000003352 -0.000052760 10 1 0.000003370 0.000001873 -0.000005370 11 16 -0.000130565 -0.000000004 0.000067850 12 8 -0.000773407 0.000000021 -0.000247462 13 8 0.000546614 0.000000026 -0.000471461 14 6 0.000043144 -0.000028298 0.000465704 15 1 0.000009558 -0.000017153 0.000076075 16 1 0.000008985 0.000038749 0.000044892 17 6 0.000043145 0.000028243 0.000465708 18 1 0.000008982 -0.000038751 0.000044879 19 1 0.000009561 0.000017134 0.000076075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773407 RMS 0.000190704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022954439 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.31674 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735946 -0.709933 -0.160038 2 6 0 0.735955 0.709944 -0.159952 3 6 0 1.940310 1.409437 -0.160555 4 6 0 3.149018 0.697787 -0.154765 5 6 0 3.149009 -0.697806 -0.154850 6 6 0 1.940293 -1.409440 -0.160727 7 1 0 1.945993 2.497818 -0.159721 8 1 0 4.092554 1.242380 -0.147782 9 1 0 4.092539 -1.242411 -0.147934 10 1 0 1.945964 -2.497822 -0.160027 11 16 0 -1.742469 0.000001 0.157914 12 8 0 -2.144623 -0.000081 1.546779 13 8 0 -2.764733 0.000069 -0.865598 14 6 0 -0.612399 -1.345554 -0.128202 15 1 0 -0.831059 -1.887669 -1.071426 16 1 0 -0.679873 -2.128072 0.655207 17 6 0 -0.612383 1.345577 -0.128038 18 1 0 -0.679847 2.128000 0.655465 19 1 0 -0.831036 1.887809 -1.071197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793675 2.413099 1.402659 0.000000 5 C 2.413099 2.793675 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818877 2.429292 1.402659 7 H 3.428394 2.158863 1.088397 2.165041 3.414570 8 H 3.883104 3.398588 2.158756 1.089446 2.157464 9 H 3.398588 3.883104 3.415340 2.157464 1.089446 10 H 2.158863 3.428394 3.907263 3.414570 2.165041 11 S 2.597622 2.597622 3.956108 4.950890 4.950890 12 O 3.422688 3.422688 4.646333 5.604008 5.604008 13 O 3.640972 3.640972 4.961939 5.997044 5.997044 14 C 1.490993 2.458483 3.755974 4.280678 3.816868 15 H 2.161757 3.167635 4.402395 4.833824 4.254036 16 H 2.163396 3.274658 4.477141 4.827207 4.166796 17 C 2.458483 1.490993 2.553698 3.816868 4.280678 18 H 3.274658 2.163396 2.836802 4.166796 4.827208 19 H 3.167635 2.161757 2.956090 4.254036 4.833824 6 7 8 9 10 6 C 0.000000 7 H 3.907263 0.000000 8 H 3.415340 2.486763 0.000000 9 H 2.158756 4.312437 2.484791 0.000000 10 H 1.088397 4.995640 4.312437 2.486763 0.000000 11 S 3.956108 4.465953 5.973646 5.973646 4.465953 12 O 4.646333 5.087710 6.581613 6.581613 5.087710 13 O 4.961938 5.378472 7.005782 7.005782 5.378472 14 C 2.553698 4.617129 5.369764 4.706110 2.806056 15 H 2.956090 5.270268 5.906970 5.050843 2.985764 16 H 2.836802 5.381277 5.897524 4.919893 2.774227 17 C 3.755974 2.806056 4.706110 5.369764 4.617129 18 H 4.477141 2.774227 4.919893 5.897525 5.381277 19 H 4.402394 2.985765 5.050843 5.906969 5.270267 11 12 13 14 15 11 S 0.000000 12 O 1.445916 0.000000 13 O 1.446583 2.490803 0.000000 14 C 1.780292 2.638858 2.643293 0.000000 15 H 2.430070 3.484744 2.710169 1.109673 0.000000 16 H 2.430042 2.732899 3.344918 1.109331 1.749832 17 C 1.780292 2.638858 2.643293 2.691131 3.375156 18 H 2.430042 2.732899 3.344917 3.561497 4.373856 19 H 2.430070 3.484744 2.710169 3.375156 3.775478 16 17 18 19 16 H 0.000000 17 C 3.561497 0.000000 18 H 4.256072 1.109331 0.000000 19 H 4.373856 1.109673 1.749832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232326 0.6797383 0.6037836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1772360648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976931586 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044458 -0.000010251 0.000215177 2 6 0.000044458 0.000010222 0.000215186 3 6 0.000037325 -0.000020724 -0.000056661 4 6 0.000022725 0.000009055 -0.000347798 5 6 0.000022726 -0.000009012 -0.000347785 6 6 0.000037324 0.000020729 -0.000056644 7 1 0.000002924 -0.000001844 -0.000005016 8 1 -0.000008364 -0.000003330 -0.000048940 9 1 -0.000008365 0.000003336 -0.000048935 10 1 0.000002923 0.000001844 -0.000005008 11 16 -0.000118909 -0.000000001 0.000063230 12 8 -0.000713367 0.000000012 -0.000243306 13 8 0.000520900 0.000000025 -0.000429303 14 6 0.000039106 -0.000025797 0.000434763 15 1 0.000009138 -0.000014606 0.000072888 16 1 0.000008377 0.000037860 0.000040245 17 6 0.000039106 0.000025740 0.000434768 18 1 0.000008378 -0.000037868 0.000040250 19 1 0.000009135 0.000014607 0.000072891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713367 RMS 0.000177543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024808064 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.56103 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736839 -0.709889 -0.153923 2 6 0 0.736847 0.709899 -0.153837 3 6 0 1.941254 1.409377 -0.162173 4 6 0 3.149973 0.697800 -0.164632 5 6 0 3.149964 -0.697818 -0.164717 6 6 0 1.941237 -1.409380 -0.162345 7 1 0 1.946898 2.497762 -0.161433 8 1 0 4.093534 1.242394 -0.164264 9 1 0 4.093519 -1.242423 -0.164415 10 1 0 1.946868 -2.497766 -0.161737 11 16 0 -1.743257 0.000001 0.158480 12 8 0 -2.160173 -0.000081 1.543035 13 8 0 -2.754633 0.000070 -0.875822 14 6 0 -0.611023 -1.346061 -0.115844 15 1 0 -0.829393 -1.897020 -1.054058 16 1 0 -0.677305 -2.121568 0.674706 17 6 0 -0.611007 1.346082 -0.115680 18 1 0 -0.677280 2.121494 0.674965 19 1 0 -0.829371 1.897159 -1.053827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437616 1.392815 0.000000 4 C 2.793729 2.413180 1.402622 0.000000 5 C 2.413180 2.793729 2.429250 1.395618 0.000000 6 C 1.392815 2.437616 2.818757 2.429250 1.402622 7 H 3.428313 2.158873 1.088401 2.165009 3.414544 8 H 3.883158 3.398677 2.158749 1.089445 2.157486 9 H 3.398677 3.883158 3.415302 2.157486 1.089445 10 H 2.158873 3.428313 3.907147 3.414544 2.165009 11 S 2.598540 2.598540 3.957875 4.953284 4.953284 12 O 3.431642 3.431642 4.660043 5.621460 5.621460 13 O 3.635321 3.635321 4.954472 5.988071 5.988071 14 C 1.490938 2.458693 3.756155 4.280752 3.816757 15 H 2.161621 3.171678 4.405021 4.833169 4.250212 16 H 2.163161 3.271623 4.474907 4.827151 4.168896 17 C 2.458693 1.490938 2.553469 3.816757 4.280752 18 H 3.271623 2.163161 2.839829 4.168895 4.827151 19 H 3.171678 2.161621 2.951159 4.250212 4.833170 6 7 8 9 10 6 C 0.000000 7 H 3.907147 0.000000 8 H 3.415302 2.486765 0.000000 9 H 2.158749 4.312421 2.484817 0.000000 10 H 1.088401 4.995528 4.312421 2.486765 0.000000 11 S 3.957875 4.467482 5.976272 5.976272 4.467482 12 O 4.660043 5.100241 6.600565 6.600564 5.100241 13 O 4.954472 5.371519 6.996218 6.996218 5.371519 14 C 2.553469 4.617360 5.369851 4.705934 2.805591 15 H 2.951159 5.274342 5.906172 5.045297 2.977374 16 H 2.839829 5.378084 5.897543 4.923188 2.779829 17 C 3.756155 2.805591 4.705934 5.369851 4.617360 18 H 4.474907 2.779829 4.923188 5.897543 5.378084 19 H 4.405021 2.977374 5.045297 5.906172 5.274343 11 12 13 14 15 11 S 0.000000 12 O 1.445964 0.000000 13 O 1.446604 2.490834 0.000000 14 C 1.780193 2.638826 2.642858 0.000000 15 H 2.429832 3.480552 2.708739 1.109724 0.000000 16 H 2.429773 2.730128 3.349743 1.109403 1.749908 17 C 1.780193 2.638826 2.642858 2.692143 3.383188 18 H 2.429773 2.730128 3.349743 3.557204 4.377341 19 H 2.429832 3.480552 2.708739 3.383188 3.794180 16 17 18 19 16 H 0.000000 17 C 3.557205 0.000000 18 H 4.243062 1.109403 0.000000 19 H 4.377341 1.109724 1.749908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5238000 0.6792216 0.6032821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1473066542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101066266433 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041242 -0.000010503 0.000198861 2 6 0.000041242 0.000010482 0.000198851 3 6 0.000032212 -0.000020393 -0.000052709 4 6 0.000015636 0.000008980 -0.000321762 5 6 0.000015636 -0.000008941 -0.000321781 6 6 0.000032215 0.000020400 -0.000052713 7 1 0.000002511 -0.000001818 -0.000004655 8 1 -0.000009048 -0.000003314 -0.000045191 9 1 -0.000009047 0.000003319 -0.000045197 10 1 0.000002511 0.000001818 -0.000004662 11 16 -0.000108173 -0.000000007 0.000058714 12 8 -0.000654686 0.000000025 -0.000238254 13 8 0.000494400 0.000000020 -0.000388326 14 6 0.000035159 -0.000023421 0.000404075 15 1 0.000008734 -0.000012118 0.000069673 16 1 0.000007781 0.000036918 0.000035668 17 6 0.000035159 0.000023376 0.000404079 18 1 0.000007780 -0.000036921 0.000035654 19 1 0.000008736 0.000012099 0.000069675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654686 RMS 0.000164618 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026920436 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 18.80532 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737710 -0.709848 -0.147823 2 6 0 0.737719 0.709857 -0.147736 3 6 0 1.942122 1.409320 -0.163796 4 6 0 3.150796 0.697813 -0.174485 5 6 0 3.150787 -0.697829 -0.174570 6 6 0 1.942105 -1.409324 -0.163968 7 1 0 1.947728 2.497710 -0.163148 8 1 0 4.094335 1.242407 -0.180712 9 1 0 4.094320 -1.242434 -0.180864 10 1 0 1.947698 -2.497713 -0.163454 11 16 0 -1.743986 0.000001 0.159042 12 8 0 -2.175625 -0.000081 1.539128 13 8 0 -2.744350 0.000070 -0.885939 14 6 0 -0.609659 -1.346535 -0.103454 15 1 0 -0.827757 -1.906328 -1.036544 16 1 0 -0.674748 -2.114926 0.694208 17 6 0 -0.609643 1.346555 -0.103290 18 1 0 -0.674723 2.114850 0.694466 19 1 0 -0.827734 1.906464 -1.036312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392873 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392873 2.437568 2.818644 2.429211 1.402587 7 H 3.428237 2.158883 1.088404 2.164978 3.414521 8 H 3.883209 3.398760 2.158742 1.089444 2.157507 9 H 3.398760 3.883209 3.415267 2.157507 1.089444 10 H 2.158883 3.428237 3.907038 3.414521 2.164978 11 S 2.599397 2.599397 3.959519 4.955508 4.955508 12 O 3.440508 3.440508 4.673564 5.638642 5.638642 13 O 3.629537 3.629537 4.946766 5.978775 5.978775 14 C 1.490886 2.458889 3.756323 4.280820 3.816652 15 H 2.161499 3.175708 4.407657 4.832554 4.246444 16 H 2.162938 3.268537 4.472638 4.827102 4.171050 17 C 2.458889 1.490886 2.553254 3.816652 4.280820 18 H 3.268537 2.162938 2.842932 4.171050 4.827102 19 H 3.175708 2.161499 2.946275 4.246444 4.832554 6 7 8 9 10 6 C 0.000000 7 H 3.907038 0.000000 8 H 3.415267 2.486768 0.000000 9 H 2.158742 4.312406 2.484841 0.000000 10 H 1.088404 4.995423 4.312406 2.486768 0.000000 11 S 3.959520 4.468904 5.978711 5.978711 4.468905 12 O 4.673564 5.112606 6.619216 6.619216 5.112607 13 O 4.946766 5.364347 6.986297 6.986297 5.364347 14 C 2.553254 4.617576 5.369930 4.705767 2.805154 15 H 2.946275 5.278417 5.905418 5.039820 2.969036 16 H 2.842932 5.374835 5.897569 4.926561 2.785558 17 C 3.756323 2.805154 4.705767 5.369930 4.617576 18 H 4.472639 2.785558 4.926561 5.897569 5.374836 19 H 4.407657 2.969036 5.039820 5.905418 5.278417 11 12 13 14 15 11 S 0.000000 12 O 1.446012 0.000000 13 O 1.446621 2.490862 0.000000 14 C 1.780101 2.638800 2.642448 0.000000 15 H 2.429607 3.476293 2.707465 1.109771 0.000000 16 H 2.429524 2.727470 3.354598 1.109472 1.749980 17 C 1.780101 2.638800 2.642448 2.693090 3.391134 18 H 2.429525 2.727470 3.354598 3.552759 4.380604 19 H 2.429607 3.476293 2.707465 3.391133 3.812793 16 17 18 19 16 H 0.000000 17 C 3.552759 0.000000 18 H 4.229776 1.109472 0.000000 19 H 4.380604 1.109771 1.749980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243227 0.6787415 0.6028161 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1194815703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148865986 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038158 -0.000010722 0.000182870 2 6 0.000038157 0.000010696 0.000182881 3 6 0.000027535 -0.000020086 -0.000048784 4 6 0.000009248 0.000008928 -0.000296217 5 6 0.000009248 -0.000008891 -0.000296194 6 6 0.000027532 0.000020091 -0.000048780 7 1 0.000002134 -0.000001793 -0.000004306 8 1 -0.000009651 -0.000003298 -0.000041525 9 1 -0.000009653 0.000003305 -0.000041518 10 1 0.000002133 0.000001794 -0.000004299 11 16 -0.000098343 0.000000004 0.000054230 12 8 -0.000597344 0.000000009 -0.000232232 13 8 0.000467115 0.000000018 -0.000348515 14 6 0.000031329 -0.000021214 0.000373643 15 1 0.000008352 -0.000009645 0.000066421 16 1 0.000007184 0.000035912 0.000031126 17 6 0.000031329 0.000021165 0.000373647 18 1 0.000007184 -0.000035918 0.000031130 19 1 0.000008351 0.000009646 0.000066422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597344 RMS 0.000151918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029338787 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.04961 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738560 -0.709810 -0.141736 2 6 0 0.738568 0.709818 -0.141649 3 6 0 1.942914 1.409268 -0.165425 4 6 0 3.151486 0.697824 -0.184323 5 6 0 3.151478 -0.697839 -0.184408 6 6 0 1.942897 -1.409271 -0.165596 7 1 0 1.948484 2.497661 -0.164868 8 1 0 4.094958 1.242419 -0.197131 9 1 0 4.094943 -1.242444 -0.197281 10 1 0 1.948454 -2.497664 -0.165172 11 16 0 -1.744656 0.000001 0.159600 12 8 0 -2.190978 -0.000081 1.535058 13 8 0 -2.733884 0.000071 -0.895946 14 6 0 -0.608306 -1.346977 -0.091035 15 1 0 -0.826148 -1.915586 -1.018890 16 1 0 -0.672202 -2.108148 0.713705 17 6 0 -0.608290 1.346995 -0.090870 18 1 0 -0.672177 2.108069 0.713963 19 1 0 -0.826125 1.915721 -1.018656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419628 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818539 2.429175 1.402554 7 H 3.428166 2.158893 1.088408 2.164950 3.414499 8 H 3.883256 3.398837 2.158735 1.089443 2.157526 9 H 3.398837 3.883256 3.415234 2.157526 1.089443 10 H 2.158893 3.428166 3.906936 3.414499 2.164950 11 S 2.600191 2.600191 3.961041 4.957565 4.957565 12 O 3.449281 3.449281 4.686893 5.655552 5.655552 13 O 3.623621 3.623621 4.938820 5.969158 5.969159 14 C 1.490838 2.459072 3.756480 4.280882 3.816552 15 H 2.161390 3.179723 4.410302 4.831976 4.242732 16 H 2.162725 3.265400 4.470338 4.827063 4.173261 17 C 2.459072 1.490838 2.553052 3.816552 4.280882 18 H 3.265400 2.162725 2.846111 4.173261 4.827062 19 H 3.179723 2.161390 2.941441 4.242732 4.831976 6 7 8 9 10 6 C 0.000000 7 H 3.906936 0.000000 8 H 3.415234 2.486770 0.000000 9 H 2.158735 4.312392 2.484863 0.000000 10 H 1.088408 4.995326 4.312392 2.486770 0.000000 11 S 3.961041 4.470220 5.980965 5.980965 4.470220 12 O 4.686893 5.124803 6.637565 6.637565 5.124803 13 O 4.938820 5.356958 6.976020 6.976020 5.356958 14 C 2.553052 4.617777 5.370001 4.705610 2.804746 15 H 2.941441 5.282489 5.904708 5.034411 2.960754 16 H 2.846111 5.371533 5.897604 4.930011 2.791413 17 C 3.756480 2.804746 4.705610 5.370001 4.617777 18 H 4.470338 2.791413 4.930012 5.897604 5.371533 19 H 4.410302 2.960754 5.034411 5.904708 5.282489 11 12 13 14 15 11 S 0.000000 12 O 1.446059 0.000000 13 O 1.446634 2.490888 0.000000 14 C 1.780016 2.638779 2.642064 0.000000 15 H 2.429397 3.471969 2.706347 1.109814 0.000000 16 H 2.429296 2.724931 3.359479 1.109536 1.750047 17 C 1.780016 2.638779 2.642064 2.693972 3.398988 18 H 2.429296 2.724931 3.359479 3.548161 4.383639 19 H 2.429397 3.471969 2.706347 3.398989 3.831307 16 17 18 19 16 H 0.000000 17 C 3.548161 0.000000 18 H 4.216217 1.109536 0.000000 19 H 4.383639 1.109814 1.750047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5248017 0.6782980 0.6023856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0937589201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224829124 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035247 -0.000010978 0.000167216 2 6 0.000035248 0.000010960 0.000167210 3 6 0.000023192 -0.000019802 -0.000044846 4 6 0.000003586 0.000008821 -0.000271059 5 6 0.000003586 -0.000008788 -0.000271082 6 6 0.000023195 0.000019807 -0.000044841 7 1 0.000001789 -0.000001771 -0.000003946 8 1 -0.000010183 -0.000003285 -0.000037917 9 1 -0.000010181 0.000003288 -0.000037923 10 1 0.000001790 0.000001771 -0.000003952 11 16 -0.000089342 -0.000000011 0.000049825 12 8 -0.000541293 0.000000026 -0.000225291 13 8 0.000439030 0.000000018 -0.000309850 14 6 0.000027586 -0.000019140 0.000343442 15 1 0.000007984 -0.000007235 0.000063135 16 1 0.000006598 0.000034850 0.000026655 17 6 0.000027586 0.000019101 0.000343444 18 1 0.000006597 -0.000034851 0.000026643 19 1 0.000007985 0.000007218 0.000063137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541293 RMS 0.000139428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032139885 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.29391 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739387 -0.709774 -0.135661 2 6 0 0.739396 0.709782 -0.135574 3 6 0 1.943629 1.409220 -0.167057 4 6 0 3.152045 0.697835 -0.194148 5 6 0 3.152037 -0.697849 -0.194233 6 6 0 1.943613 -1.409223 -0.167229 7 1 0 1.949165 2.497616 -0.166588 8 1 0 4.095404 1.242430 -0.213518 9 1 0 4.095389 -1.242453 -0.213670 10 1 0 1.949135 -2.497619 -0.166893 11 16 0 -1.745267 0.000001 0.160155 12 8 0 -2.206229 -0.000080 1.530825 13 8 0 -2.723239 0.000071 -0.905842 14 6 0 -0.606964 -1.347385 -0.078586 15 1 0 -0.824567 -1.924791 -1.001097 16 1 0 -0.669669 -2.101235 0.733193 17 6 0 -0.606948 1.347402 -0.078422 18 1 0 -0.669645 2.101153 0.733448 19 1 0 -0.824544 1.924922 -1.000863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419556 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 H 3.428101 2.158901 1.088411 2.164923 3.414479 8 H 3.883299 3.398908 2.158729 1.089442 2.157544 9 H 3.398908 3.883299 3.415203 2.157544 1.089442 10 H 2.158901 3.428101 3.906843 3.414479 2.164923 11 S 2.600922 2.600922 3.962439 4.959453 4.959453 12 O 3.457961 3.457961 4.700027 5.672188 5.672188 13 O 3.617574 3.617574 4.930635 5.959223 5.959223 14 C 1.490794 2.459242 3.756624 4.280938 3.816459 15 H 2.161295 3.183721 4.412954 4.831436 4.239079 16 H 2.162524 3.262213 4.468005 4.827034 4.175530 17 C 2.459242 1.490794 2.552865 3.816459 4.280938 18 H 3.262213 2.162524 2.849365 4.175530 4.827034 19 H 3.183721 2.161295 2.936659 4.239079 4.831436 6 7 8 9 10 6 C 0.000000 7 H 3.906843 0.000000 8 H 3.415203 2.486772 0.000000 9 H 2.158729 4.312379 2.484884 0.000000 10 H 1.088411 4.995236 4.312379 2.486772 0.000000 11 S 3.962439 4.471429 5.983034 5.983034 4.471429 12 O 4.700027 5.136827 6.655609 6.655609 5.136828 13 O 4.930635 5.349353 6.965390 6.965389 5.349353 14 C 2.552865 4.617962 5.370066 4.705463 2.804368 15 H 2.936659 5.286556 5.904039 5.029074 2.952533 16 H 2.849365 5.368178 5.897650 4.933542 2.797394 17 C 3.756624 2.804368 4.705463 5.370066 4.617962 18 H 4.468005 2.797394 4.933542 5.897650 5.368178 19 H 4.412953 2.952533 5.029074 5.904039 5.286556 11 12 13 14 15 11 S 0.000000 12 O 1.446105 0.000000 13 O 1.446644 2.490912 0.000000 14 C 1.779939 2.638766 2.641706 0.000000 15 H 2.429201 3.467583 2.705388 1.109853 0.000000 16 H 2.429089 2.722514 3.364382 1.109597 1.750110 17 C 1.779939 2.638766 2.641706 2.694788 3.406748 18 H 2.429089 2.722514 3.364382 3.543409 4.386442 19 H 2.429201 3.467583 2.705388 3.406748 3.849713 16 17 18 19 16 H 0.000000 17 C 3.543409 0.000000 18 H 4.202388 1.109597 0.000000 19 H 4.386442 1.109853 1.750110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252381 0.6778909 0.6019903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0701357836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101294247789 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032473 -0.000011210 0.000151861 2 6 0.000032472 0.000011189 0.000151866 3 6 0.000019264 -0.000019539 -0.000040938 4 6 -0.000001409 0.000008730 -0.000246351 5 6 -0.000001409 -0.000008701 -0.000246331 6 6 0.000019261 0.000019544 -0.000040937 7 1 0.000001478 -0.000001750 -0.000003596 8 1 -0.000010640 -0.000003271 -0.000034375 9 1 -0.000010641 0.000003276 -0.000034369 10 1 0.000001477 0.000001750 -0.000003591 11 16 -0.000081213 0.000000008 0.000045561 12 8 -0.000486461 0.000000006 -0.000217515 13 8 0.000410182 0.000000011 -0.000272280 14 6 0.000023934 -0.000017216 0.000313456 15 1 0.000007634 -0.000004848 0.000059816 16 1 0.000006016 0.000033725 0.000022223 17 6 0.000023934 0.000017175 0.000313459 18 1 0.000006016 -0.000033729 0.000022225 19 1 0.000007633 0.000004849 0.000059816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486461 RMS 0.000127143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035429395 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.53820 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740193 -0.709742 -0.129596 2 6 0 0.740201 0.709749 -0.129510 3 6 0 1.944268 1.409176 -0.168692 4 6 0 3.152472 0.697845 -0.203958 5 6 0 3.152464 -0.697858 -0.204043 6 6 0 1.944252 -1.409178 -0.168863 7 1 0 1.949771 2.497575 -0.168312 8 1 0 4.095673 1.242441 -0.229876 9 1 0 4.095658 -1.242462 -0.230027 10 1 0 1.949741 -2.497578 -0.168615 11 16 0 -1.745820 0.000001 0.160706 12 8 0 -2.221375 -0.000080 1.526430 13 8 0 -2.712415 0.000072 -0.915625 14 6 0 -0.605634 -1.347760 -0.066113 15 1 0 -0.823011 -1.933935 -0.983171 16 1 0 -0.667152 -2.094188 0.752662 17 6 0 -0.605618 1.347775 -0.065949 18 1 0 -0.667127 2.094104 0.752918 19 1 0 -0.822988 1.934065 -0.982935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793909 2.413449 1.402495 0.000000 5 C 2.413449 2.793909 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818354 2.429111 1.402495 7 H 3.428041 2.158909 1.088414 2.164899 3.414461 8 H 3.883339 3.398974 2.158723 1.089441 2.157561 9 H 3.398974 3.883339 3.415175 2.157561 1.089441 10 H 2.158909 3.428041 3.906758 3.414461 2.164899 11 S 2.601590 2.601590 3.963714 4.961173 4.961173 12 O 3.466544 3.466544 4.712963 5.688548 5.688548 13 O 3.611395 3.611395 4.922213 5.948971 5.948971 14 C 1.490753 2.459397 3.756756 4.280989 3.816372 15 H 2.161214 3.187701 4.415609 4.830933 4.235485 16 H 2.162334 3.258977 4.465643 4.827018 4.177857 17 C 2.459397 1.490753 2.552694 3.816372 4.280989 18 H 3.258977 2.162334 2.852696 4.177857 4.827018 19 H 3.187701 2.161214 2.931929 4.235485 4.830933 6 7 8 9 10 6 C 0.000000 7 H 3.906758 0.000000 8 H 3.415175 2.486774 0.000000 9 H 2.158723 4.312368 2.484902 0.000000 10 H 1.088414 4.995154 4.312368 2.486774 0.000000 11 S 3.963714 4.472530 5.984919 5.984919 4.472530 12 O 4.712963 5.148679 6.673347 6.673347 5.148678 13 O 4.922213 5.341533 6.954407 6.954407 5.341533 14 C 2.552694 4.618132 5.370125 4.705327 2.804021 15 H 2.931930 5.290615 5.903412 5.023810 2.944376 16 H 2.852696 5.364771 5.897709 4.937152 2.803499 17 C 3.756756 2.804021 4.705327 5.370125 4.618132 18 H 4.465642 2.803499 4.937152 5.897709 5.364771 19 H 4.415610 2.944376 5.023810 5.903412 5.290615 11 12 13 14 15 11 S 0.000000 12 O 1.446151 0.000000 13 O 1.446649 2.490934 0.000000 14 C 1.779868 2.638760 2.641372 0.000000 15 H 2.429020 3.463136 2.704587 1.109887 0.000000 16 H 2.428901 2.720223 3.369303 1.109654 1.750168 17 C 1.779868 2.638760 2.641372 2.695535 3.414407 18 H 2.428901 2.720223 3.369304 3.538505 4.389009 19 H 2.429020 3.463136 2.704587 3.414408 3.868001 16 17 18 19 16 H 0.000000 17 C 3.538505 0.000000 18 H 4.188291 1.109654 0.000000 19 H 4.389009 1.109887 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256327 0.6775202 0.6016304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0486147332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101357206988 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029831 -0.000011414 0.000136782 2 6 0.000029831 0.000011399 0.000136778 3 6 0.000015725 -0.000019300 -0.000037027 4 6 -0.000005749 0.000008652 -0.000221969 5 6 -0.000005749 -0.000008624 -0.000221990 6 6 0.000015727 0.000019304 -0.000037025 7 1 0.000001197 -0.000001731 -0.000003247 8 1 -0.000011029 -0.000003259 -0.000030885 9 1 -0.000011027 0.000003262 -0.000030890 10 1 0.000001198 0.000001731 -0.000003252 11 16 -0.000073818 -0.000000014 0.000041374 12 8 -0.000432863 0.000000026 -0.000208758 13 8 0.000380481 0.000000016 -0.000235859 14 6 0.000020383 -0.000015458 0.000283670 15 1 0.000007294 -0.000002522 0.000056459 16 1 0.000005444 0.000032546 0.000017860 17 6 0.000020384 0.000015425 0.000283672 18 1 0.000005444 -0.000032546 0.000017849 19 1 0.000007295 0.000002507 0.000056459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432863 RMS 0.000115049 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039329139 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 19.78249 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740976 -0.709713 -0.123542 2 6 0 0.740984 0.709719 -0.123456 3 6 0 1.944830 1.409136 -0.170328 4 6 0 3.152768 0.697855 -0.213754 5 6 0 3.152759 -0.697866 -0.213840 6 6 0 1.944814 -1.409138 -0.170500 7 1 0 1.950303 2.497538 -0.170035 8 1 0 4.095765 1.242450 -0.246206 9 1 0 4.095750 -1.242469 -0.246358 10 1 0 1.950273 -2.497541 -0.170340 11 16 0 -1.746314 0.000001 0.161253 12 8 0 -2.236414 -0.000079 1.521873 13 8 0 -2.701414 0.000072 -0.925294 14 6 0 -0.604316 -1.348099 -0.053616 15 1 0 -0.821481 -1.943017 -0.965114 16 1 0 -0.664651 -2.087008 0.772110 17 6 0 -0.604300 1.348113 -0.053452 18 1 0 -0.664626 2.086922 0.772364 19 1 0 -0.821458 1.943144 -0.964877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419431 0.000000 3 C 2.437411 1.393064 0.000000 4 C 2.793944 2.413503 1.402469 0.000000 5 C 2.413503 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437411 2.818274 2.429083 1.402469 7 H 3.427987 2.158916 1.088416 2.164878 3.414444 8 H 3.883375 3.399033 2.158718 1.089441 2.157576 9 H 3.399033 3.883375 3.415149 2.157576 1.089441 10 H 2.158916 3.427987 3.906680 3.414444 2.164878 11 S 2.602194 2.602194 3.964866 4.962725 4.962725 12 O 3.475028 3.475028 4.725699 5.704629 5.704629 13 O 3.605086 3.605086 4.913555 5.938403 5.938403 14 C 1.490717 2.459538 3.756876 4.281034 3.816293 15 H 2.161146 3.191660 4.418268 4.830466 4.231950 16 H 2.162157 3.255692 4.463250 4.827015 4.180243 17 C 2.459537 1.490717 2.552538 3.816293 4.281034 18 H 3.255692 2.162157 2.856103 4.180243 4.827015 19 H 3.191659 2.161146 2.927256 4.231950 4.830465 6 7 8 9 10 6 C 0.000000 7 H 3.906680 0.000000 8 H 3.415149 2.486776 0.000000 9 H 2.158718 4.312357 2.484919 0.000000 10 H 1.088416 4.995079 4.312357 2.486776 0.000000 11 S 3.964866 4.473525 5.986618 5.986618 4.473525 12 O 4.725700 5.160353 6.690775 6.690775 5.160353 13 O 4.913554 5.333500 6.943076 6.943076 5.333500 14 C 2.552538 4.618285 5.370177 4.705202 2.803706 15 H 2.927256 5.294664 5.902825 5.018620 2.936288 16 H 2.856103 5.361314 5.897781 4.940844 2.809729 17 C 3.756876 2.803706 4.705202 5.370177 4.618285 18 H 4.463251 2.809728 4.940844 5.897781 5.361314 19 H 4.418268 2.936288 5.018620 5.902824 5.294664 11 12 13 14 15 11 S 0.000000 12 O 1.446196 0.000000 13 O 1.446651 2.490954 0.000000 14 C 1.779804 2.638762 2.641062 0.000000 15 H 2.428855 3.458633 2.703946 1.109917 0.000000 16 H 2.428734 2.718061 3.374239 1.109707 1.750221 17 C 1.779804 2.638762 2.641062 2.696212 3.421963 18 H 2.428734 2.718061 3.374239 3.533448 4.391337 19 H 2.428855 3.458633 2.703946 3.421963 3.886160 16 17 18 19 16 H 0.000000 17 C 3.533448 0.000000 18 H 4.173931 1.109707 0.000000 19 H 4.391337 1.109917 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259864 0.6771858 0.6013057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0291922088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413784484 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027325 -0.000011617 0.000121931 2 6 0.000027325 0.000011600 0.000121934 3 6 0.000012566 -0.000019084 -0.000033129 4 6 -0.000009443 0.000008573 -0.000197975 5 6 -0.000009443 -0.000008550 -0.000197958 6 6 0.000012564 0.000019088 -0.000033127 7 1 0.000000950 -0.000001714 -0.000002900 8 1 -0.000011345 -0.000003248 -0.000027458 9 1 -0.000011346 0.000003252 -0.000027454 10 1 0.000000948 0.000001714 -0.000002896 11 16 -0.000067197 0.000000009 0.000037265 12 8 -0.000380431 0.000000004 -0.000199089 13 8 0.000349984 0.000000007 -0.000200502 14 6 0.000016923 -0.000013854 0.000254075 15 1 0.000006971 -0.000000225 0.000053065 16 1 0.000004878 0.000031304 0.000013538 17 6 0.000016923 0.000013821 0.000254074 18 1 0.000004878 -0.000031307 0.000013541 19 1 0.000006970 0.000000227 0.000053064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380431 RMS 0.000103142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044053880 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.02678 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741736 -0.709686 -0.117496 2 6 0 0.741745 0.709692 -0.117410 3 6 0 1.945316 1.409100 -0.171966 4 6 0 3.152932 0.697863 -0.223537 5 6 0 3.152923 -0.697873 -0.223622 6 6 0 1.945299 -1.409102 -0.172137 7 1 0 1.950760 2.497505 -0.171759 8 1 0 4.095681 1.242459 -0.262510 9 1 0 4.095667 -1.242475 -0.262661 10 1 0 1.950730 -2.497507 -0.172063 11 16 0 -1.746750 0.000001 0.161796 12 8 0 -2.251343 -0.000079 1.517155 13 8 0 -2.690238 0.000073 -0.934846 14 6 0 -0.603010 -1.348404 -0.041097 15 1 0 -0.819976 -1.952028 -0.946932 16 1 0 -0.662168 -2.079700 0.791527 17 6 0 -0.602994 1.348416 -0.040933 18 1 0 -0.662143 2.079611 0.791781 19 1 0 -0.819952 1.952154 -0.946693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413551 1.402446 0.000000 5 C 2.413551 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818202 2.429058 1.402446 7 H 3.427938 2.158923 1.088419 2.164858 3.414430 8 H 3.883407 3.399086 2.158713 1.089440 2.157590 9 H 3.399086 3.883407 3.415126 2.157590 1.089440 10 H 2.158923 3.427938 3.906611 3.414430 2.164858 11 S 2.602734 2.602734 3.965893 4.964109 4.964109 12 O 3.483410 3.483410 4.738233 5.720430 5.720429 13 O 3.598648 3.598648 4.904661 5.927521 5.927521 14 C 1.490684 2.459664 3.756982 4.281073 3.816221 15 H 2.161092 3.195595 4.420927 4.830033 4.228476 16 H 2.161991 3.252359 4.460831 4.827027 4.182690 17 C 2.459664 1.490684 2.552398 3.816221 4.281073 18 H 3.252359 2.161991 2.859586 4.182690 4.827027 19 H 3.195596 2.161092 2.922639 4.228476 4.830033 6 7 8 9 10 6 C 0.000000 7 H 3.906611 0.000000 8 H 3.415126 2.486778 0.000000 9 H 2.158713 4.312348 2.484934 0.000000 10 H 1.088419 4.995012 4.312348 2.486778 0.000000 11 S 3.965893 4.474413 5.988134 5.988134 4.474412 12 O 4.738233 5.171849 6.707892 6.707892 5.171849 13 O 4.904661 5.325254 6.931397 6.931397 5.325254 14 C 2.552398 4.618423 5.370223 4.705090 2.803423 15 H 2.922639 5.298699 5.902276 5.013505 2.928272 16 H 2.859586 5.357809 5.897869 4.944618 2.816079 17 C 3.756982 2.803423 4.705090 5.370223 4.618423 18 H 4.460831 2.816080 4.944618 5.897869 5.357808 19 H 4.420927 2.928272 5.013505 5.902276 5.298700 11 12 13 14 15 11 S 0.000000 12 O 1.446240 0.000000 13 O 1.446649 2.490971 0.000000 14 C 1.779748 2.638774 2.640776 0.000000 15 H 2.428704 3.454075 2.703466 1.109942 0.000000 16 H 2.428587 2.716033 3.379185 1.109756 1.750269 17 C 1.779748 2.638774 2.640776 2.696820 3.429409 18 H 2.428587 2.716033 3.379185 3.528239 4.393421 19 H 2.428704 3.454075 2.703466 3.429409 3.904182 16 17 18 19 16 H 0.000000 17 C 3.528239 0.000000 18 H 4.159311 1.109756 0.000000 19 H 4.393421 1.109942 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262999 0.6768877 0.6010163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0118670287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101464050789 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024952 -0.000011789 0.000107309 2 6 0.000024953 0.000011778 0.000107312 3 6 0.000009783 -0.000018890 -0.000029249 4 6 -0.000012511 0.000008501 -0.000174259 5 6 -0.000012511 -0.000008478 -0.000174275 6 6 0.000009786 0.000018893 -0.000029249 7 1 0.000000731 -0.000001698 -0.000002551 8 1 -0.000011598 -0.000003239 -0.000024071 9 1 -0.000011596 0.000003242 -0.000024073 10 1 0.000000732 0.000001698 -0.000002554 11 16 -0.000061351 -0.000000013 0.000033229 12 8 -0.000329119 0.000000023 -0.000188515 13 8 0.000318696 0.000000012 -0.000166164 14 6 0.000013547 -0.000012406 0.000224641 15 1 0.000006656 0.000002009 0.000049632 16 1 0.000004323 0.000030005 0.000009284 17 6 0.000013548 0.000012380 0.000224647 18 1 0.000004321 -0.000030005 0.000009274 19 1 0.000006658 -0.000002022 0.000049632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329119 RMS 0.000091419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049899723 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.27108 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742474 -0.709663 -0.111458 2 6 0 0.742482 0.709668 -0.111371 3 6 0 1.945724 1.409069 -0.173603 4 6 0 3.152964 0.697870 -0.233306 5 6 0 3.152956 -0.697880 -0.233391 6 6 0 1.945707 -1.409071 -0.173775 7 1 0 1.951142 2.497476 -0.173480 8 1 0 4.095422 1.242466 -0.278787 9 1 0 4.095407 -1.242481 -0.278939 10 1 0 1.951112 -2.497478 -0.173785 11 16 0 -1.747127 0.000001 0.162335 12 8 0 -2.266159 -0.000079 1.512275 13 8 0 -2.678889 0.000073 -0.944281 14 6 0 -0.601717 -1.348672 -0.028560 15 1 0 -0.818494 -1.960967 -0.928627 16 1 0 -0.659704 -2.072263 0.810910 17 6 0 -0.601701 1.348683 -0.028396 18 1 0 -0.659680 2.072172 0.811162 19 1 0 -0.818470 1.961090 -0.928389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437354 1.393135 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393135 2.437354 2.818139 2.429036 1.402426 7 H 3.427895 2.158929 1.088421 2.164841 3.414417 8 H 3.883435 3.399133 2.158708 1.089440 2.157602 9 H 3.399133 3.883435 3.415106 2.157602 1.089440 10 H 2.158929 3.427895 3.906550 3.414417 2.164841 11 S 2.603209 2.603209 3.966797 4.965325 4.965325 12 O 3.491689 3.491689 4.750562 5.735947 5.735947 13 O 3.592081 3.592081 4.895534 5.916327 5.916327 14 C 1.490655 2.459775 3.757077 4.281108 3.816157 15 H 2.161052 3.199507 4.423585 4.829634 4.225063 16 H 2.161838 3.248980 4.458384 4.827056 4.185197 17 C 2.459775 1.490655 2.552274 3.816157 4.281108 18 H 3.248980 2.161838 2.863144 4.185197 4.827056 19 H 3.199507 2.161052 2.918081 4.225063 4.829634 6 7 8 9 10 6 C 0.000000 7 H 3.906550 0.000000 8 H 3.415106 2.486780 0.000000 9 H 2.158708 4.312339 2.484947 0.000000 10 H 1.088421 4.994954 4.312339 2.486780 0.000000 11 S 3.966797 4.475193 5.989465 5.989465 4.475193 12 O 4.750562 5.183163 6.724696 6.724696 5.183163 13 O 4.895534 5.316798 6.919372 6.919372 5.316798 14 C 2.552274 4.618543 5.370263 4.704991 2.803173 15 H 2.918081 5.302720 5.901766 5.008466 2.920333 16 H 2.863145 5.354256 5.897974 4.948474 2.822551 17 C 3.757077 2.803173 4.704991 5.370263 4.618543 18 H 4.458385 2.822551 4.948474 5.897974 5.354256 19 H 4.423584 2.920333 5.008466 5.901766 5.302720 11 12 13 14 15 11 S 0.000000 12 O 1.446282 0.000000 13 O 1.446644 2.490986 0.000000 14 C 1.779698 2.638796 2.640512 0.000000 15 H 2.428570 3.449467 2.703146 1.109963 0.000000 16 H 2.428459 2.714141 3.384137 1.109800 1.750312 17 C 1.779698 2.638796 2.640512 2.697355 3.436743 18 H 2.428459 2.714141 3.384137 3.522878 4.395259 19 H 2.428570 3.449467 2.703146 3.436742 3.922057 16 17 18 19 16 H 0.000000 17 C 3.522878 0.000000 18 H 4.144435 1.109800 0.000000 19 H 4.395259 1.109963 1.750312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265741 0.6766257 0.6007619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9966407271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000089 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101508069069 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022720 -0.000011969 0.000092891 2 6 0.000022719 0.000011956 0.000092891 3 6 0.000007362 -0.000018719 -0.000025392 4 6 -0.000014951 0.000008422 -0.000150860 5 6 -0.000014951 -0.000008405 -0.000150848 6 6 0.000007359 0.000018722 -0.000025385 7 1 0.000000543 -0.000001685 -0.000002220 8 1 -0.000011784 -0.000003231 -0.000020727 9 1 -0.000011785 0.000003234 -0.000020725 10 1 0.000000542 0.000001686 -0.000002217 11 16 -0.000056181 0.000000012 0.000029187 12 8 -0.000278938 0.000000001 -0.000176913 13 8 0.000286562 0.000000002 -0.000132864 14 6 0.000010266 -0.000011137 0.000195358 15 1 0.000006350 0.000004210 0.000046160 16 1 0.000003777 0.000028646 0.000005073 17 6 0.000010265 0.000011112 0.000195355 18 1 0.000003778 -0.000028648 0.000005076 19 1 0.000006348 -0.000004209 0.000046160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286562 RMS 0.000079881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057323861 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 20.51537 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743189 -0.709643 -0.105425 2 6 0 0.743197 0.709647 -0.105339 3 6 0 1.946055 1.409041 -0.175240 4 6 0 3.152866 0.697877 -0.243062 5 6 0 3.152857 -0.697885 -0.243147 6 6 0 1.946038 -1.409043 -0.175411 7 1 0 1.951449 2.497450 -0.175201 8 1 0 4.094987 1.242473 -0.295041 9 1 0 4.094972 -1.242486 -0.295192 10 1 0 1.951419 -2.497452 -0.175505 11 16 0 -1.747446 0.000001 0.162868 12 8 0 -2.280861 -0.000078 1.507234 13 8 0 -2.667369 0.000074 -0.953597 14 6 0 -0.600436 -1.348905 -0.016006 15 1 0 -0.817034 -1.969828 -0.910206 16 1 0 -0.657263 -2.064701 0.830251 17 6 0 -0.600420 1.348914 -0.015841 18 1 0 -0.657238 2.064608 0.830503 19 1 0 -0.817011 1.969949 -0.909966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419290 0.000000 3 C 2.437331 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 H 3.427858 2.158934 1.088422 2.164826 3.414406 8 H 3.883460 3.399174 2.158705 1.089439 2.157612 9 H 3.399174 3.883460 3.415089 2.157612 1.089439 10 H 2.158934 3.427858 3.906497 3.414406 2.164826 11 S 2.603620 2.603620 3.967576 4.966373 4.966373 12 O 3.499862 3.499862 4.762684 5.751180 5.751180 13 O 3.585387 3.585387 4.886175 5.904822 5.904822 14 C 1.490630 2.459871 3.757158 4.281138 3.816102 15 H 2.161026 3.203392 4.426239 4.829269 4.221711 16 H 2.161698 3.245555 4.455913 4.827103 4.187766 17 C 2.459871 1.490630 2.552167 3.816102 4.281138 18 H 3.245555 2.161698 2.866778 4.187766 4.827103 19 H 3.203392 2.161026 2.913583 4.221711 4.829269 6 7 8 9 10 6 C 0.000000 7 H 3.906497 0.000000 8 H 3.415089 2.486782 0.000000 9 H 2.158705 4.312332 2.484959 0.000000 10 H 1.088422 4.994903 4.312332 2.486782 0.000000 11 S 3.967576 4.475866 5.990612 5.990612 4.475865 12 O 4.762683 5.194294 6.741184 6.741184 5.194294 13 O 4.886175 5.308132 6.907004 6.907004 5.308132 14 C 2.552167 4.618648 5.370297 4.704904 2.802957 15 H 2.913584 5.306723 5.901292 5.003506 2.912474 16 H 2.866778 5.350658 5.898098 4.952413 2.829142 17 C 3.757158 2.802957 4.704904 5.370297 4.618648 18 H 4.455913 2.829142 4.952413 5.898098 5.350658 19 H 4.426239 2.912474 5.003506 5.901293 5.306723 11 12 13 14 15 11 S 0.000000 12 O 1.446324 0.000000 13 O 1.446635 2.490999 0.000000 14 C 1.779655 2.638830 2.640271 0.000000 15 H 2.428452 3.444811 2.702986 1.109980 0.000000 16 H 2.428352 2.712388 3.389091 1.109840 1.750349 17 C 1.779655 2.638830 2.640271 2.697818 3.443959 18 H 2.428352 2.712388 3.389091 3.517367 4.396848 19 H 2.428452 3.444811 2.702986 3.443959 3.939777 16 17 18 19 16 H 0.000000 17 C 3.517367 0.000000 18 H 4.129309 1.109840 0.000000 19 H 4.396848 1.109980 1.750349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268092 0.6763999 0.6005427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835070464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545894985 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020600 -0.000012096 0.000078629 2 6 0.000020602 0.000012088 0.000078632 3 6 0.000005327 -0.000018571 -0.000021543 4 6 -0.000016800 0.000008375 -0.000127691 5 6 -0.000016801 -0.000008358 -0.000127703 6 6 0.000005330 0.000018573 -0.000021550 7 1 0.000000382 -0.000001674 -0.000001880 8 1 -0.000011906 -0.000003223 -0.000017421 9 1 -0.000011905 0.000003225 -0.000017421 10 1 0.000000384 0.000001674 -0.000001882 11 16 -0.000051798 -0.000000014 0.000025304 12 8 -0.000229747 0.000000024 -0.000164511 13 8 0.000253634 0.000000008 -0.000100510 14 6 0.000007053 -0.000010015 0.000166204 15 1 0.000006054 0.000006349 0.000042647 16 1 0.000003241 0.000027234 0.000000927 17 6 0.000007054 0.000009996 0.000166206 18 1 0.000003239 -0.000027232 0.000000917 19 1 0.000006056 -0.000006361 0.000042646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253634 RMS 0.000068553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067118957 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.75967 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001422 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697460 -0.732670 -0.667168 2 6 0 0.697527 0.732788 -0.667155 3 6 0 1.846470 1.414255 -0.077333 4 6 0 2.896136 0.725125 0.426600 5 6 0 2.896135 -0.725225 0.426458 6 6 0 1.846466 -1.414256 -0.077589 7 1 0 1.828378 2.504134 -0.077381 8 1 0 3.763787 1.231325 0.848616 9 1 0 3.763811 -1.231507 0.848327 10 1 0 1.828433 -2.504135 -0.077945 11 16 0 -1.775487 -0.000078 0.359237 12 8 0 -1.377893 -0.000098 1.724376 13 8 0 -3.083986 0.000064 -0.202861 14 6 0 -0.429328 -1.421876 -1.023332 15 1 0 -1.142408 -1.089384 -1.772138 16 1 0 -0.543623 -2.475930 -0.798173 17 6 0 -0.429220 1.422105 -1.023400 18 1 0 -0.543751 2.476027 -0.797861 19 1 0 -1.142154 1.089557 -1.772313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465457 0.000000 3 C 2.505477 1.460260 0.000000 4 C 2.855813 2.455655 1.353014 0.000000 5 C 2.455656 2.855813 2.435770 1.450350 0.000000 6 C 1.460267 2.505484 2.828512 2.435768 1.353009 7 H 3.479040 2.182733 1.090029 2.135176 3.438417 8 H 3.944266 3.456595 2.137042 1.089566 2.181541 9 H 3.456599 3.944267 3.396042 2.181542 1.089567 10 H 2.182744 3.479049 3.918431 3.438411 2.135165 11 S 2.775908 2.776035 3.912736 4.728057 4.728045 12 O 3.250113 3.250217 3.955132 4.525207 4.525232 13 O 3.879666 3.879728 5.130798 6.056715 6.056727 14 C 1.368031 2.457486 3.757368 4.215522 3.694038 15 H 2.175619 2.815432 4.251349 4.943352 4.612620 16 H 2.143923 3.442889 4.622304 4.855797 4.049275 17 C 2.457511 1.368074 2.464523 3.694086 4.215578 18 H 3.442880 2.144001 2.712873 4.049418 4.855903 19 H 2.815321 2.175565 3.451125 4.612571 4.943259 6 7 8 9 10 6 C 0.000000 7 H 3.918432 0.000000 8 H 3.396038 2.494658 0.000000 9 H 2.137037 4.307882 2.462832 0.000000 10 H 1.090028 5.008268 4.307873 2.494644 0.000000 11 S 3.912705 4.410165 5.695559 5.695564 4.410178 12 O 3.955176 4.449458 5.359126 5.359194 4.449617 13 O 5.130824 5.515200 7.036590 7.036625 5.515295 14 C 2.464493 4.626620 5.303383 4.595842 2.676290 15 H 3.451146 4.960962 6.027005 5.563993 3.701041 16 H 2.712733 5.562999 5.916877 4.776352 2.479148 17 C 3.757426 2.676283 4.595884 5.303445 4.626688 18 H 4.622363 2.479290 4.776511 5.916996 5.563052 19 H 4.251238 3.701065 5.563957 6.026905 4.960836 11 12 13 14 15 11 S 0.000000 12 O 1.421859 0.000000 13 O 1.424122 2.573907 0.000000 14 C 2.396905 3.235913 3.121265 0.000000 15 H 2.475912 3.669824 2.723831 1.086160 0.000000 16 H 2.997821 3.631667 3.596997 1.083877 1.797125 17 C 2.397233 3.236188 3.121420 2.843981 2.716030 18 H 2.997857 3.631621 3.596833 3.906095 3.744298 19 H 2.476273 3.670117 2.724130 2.715951 2.178942 16 17 18 19 16 H 0.000000 17 C 3.906211 0.000000 18 H 4.951957 1.083853 0.000000 19 H 3.744314 1.086155 1.797204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899117 0.6992175 0.6531338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4150310549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= -0.014225 0.000001 -0.026969 Rot= 0.999997 0.000003 0.002400 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376957069864E-02 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170145 -0.000112184 -0.000149979 2 6 0.000116971 0.000142675 -0.000139807 3 6 -0.000008732 0.000131982 0.000076720 4 6 0.000056869 -0.000024059 0.000117144 5 6 0.000064654 0.000027404 0.000114092 6 6 -0.000013887 -0.000131958 0.000074490 7 1 0.000016859 0.000010907 0.000021562 8 1 -0.000000657 -0.000008754 0.000015227 9 1 -0.000000803 0.000009120 0.000015300 10 1 0.000013963 -0.000011127 0.000024699 11 16 -0.003919520 0.000013325 0.004244996 12 8 0.000253168 -0.000001516 0.000978490 13 8 -0.000428516 -0.000002489 -0.000396404 14 6 0.001481770 -0.001539641 -0.002359025 15 1 0.000090235 -0.000108050 0.000222936 16 1 0.000250992 -0.000141332 -0.000375600 17 6 0.001511337 0.001483298 -0.002324436 18 1 0.000261513 0.000148155 -0.000389538 19 1 0.000083638 0.000114243 0.000229130 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244996 RMS 0.000987410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004774 at pt 18 Maximum DWI gradient std dev = 0.053863007 at pt 20 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696168 -0.734815 -0.668749 2 6 0 0.696194 0.734925 -0.668686 3 6 0 1.847478 1.414794 -0.076328 4 6 0 2.895949 0.725910 0.427065 5 6 0 2.895960 -0.726002 0.426918 6 6 0 1.847474 -1.414792 -0.076569 7 1 0 1.829300 2.504768 -0.076095 8 1 0 3.763997 1.230991 0.849637 9 1 0 3.764031 -1.231158 0.849351 10 1 0 1.829301 -2.504767 -0.076552 11 16 0 -1.784012 -0.000054 0.368506 12 8 0 -1.376887 -0.000105 1.728844 13 8 0 -3.086026 0.000054 -0.204549 14 6 0 -0.417817 -1.430136 -1.036418 15 1 0 -1.147603 -1.088697 -1.764154 16 1 0 -0.527313 -2.486631 -0.821272 17 6 0 -0.417725 1.430309 -1.036405 18 1 0 -0.527205 2.486802 -0.821228 19 1 0 -1.147536 1.088890 -1.764126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469740 0.000000 3 C 2.509441 1.462384 0.000000 4 C 2.858944 2.457575 1.351760 0.000000 5 C 2.457570 2.858956 2.436304 1.451912 0.000000 6 C 1.462378 2.509449 2.829586 2.436299 1.351760 7 H 3.482833 2.183446 1.090126 2.134302 3.439282 8 H 3.947336 3.458728 2.136408 1.089578 2.182201 9 H 3.458723 3.947347 3.395750 2.182203 1.089578 10 H 2.183441 3.482838 3.919603 3.439279 2.134303 11 S 2.786946 2.787003 3.922677 4.736295 4.736302 12 O 3.253584 3.253627 3.956908 4.525357 4.525392 13 O 3.880787 3.880805 5.133945 6.058864 6.058883 14 C 1.363677 2.462466 3.761245 4.215610 3.690295 15 H 2.173623 2.815179 4.252850 4.944144 4.613323 16 H 2.142202 3.449446 4.627709 4.857725 4.046801 17 C 2.462456 1.363668 2.460312 3.690306 4.215626 18 H 3.449450 2.142206 2.709834 4.046846 4.857781 19 H 2.815137 2.173619 3.453257 4.613333 4.944124 6 7 8 9 10 6 C 0.000000 7 H 3.919602 0.000000 8 H 3.395745 2.494502 0.000000 9 H 2.136408 4.307758 2.462149 0.000000 10 H 1.090126 5.009535 4.307756 2.494505 0.000000 11 S 3.922661 4.419030 5.703277 5.703299 4.419016 12 O 3.956939 4.451048 5.358852 5.358922 4.451116 13 O 5.133964 5.518199 7.039128 7.039167 5.518238 14 C 2.460303 4.631979 5.303430 4.591685 2.669404 15 H 3.453226 4.962306 6.027991 5.565506 3.703406 16 H 2.709804 5.569827 5.918445 4.773136 2.471552 17 C 3.761251 2.669415 4.591697 5.303448 4.631983 18 H 4.627748 2.471571 4.773182 5.918511 5.569867 19 H 4.252805 3.703472 5.565528 6.027966 4.962240 11 12 13 14 15 11 S 0.000000 12 O 1.419954 0.000000 13 O 1.422544 2.580536 0.000000 14 C 2.425992 3.257527 3.139552 0.000000 15 H 2.477580 3.665875 2.715737 1.085711 0.000000 16 H 3.029510 3.661650 3.620906 1.083725 1.796665 17 C 2.426202 3.257711 3.139657 2.860445 2.721715 18 H 3.029766 3.661903 3.621017 3.924369 3.749426 19 H 2.477705 3.665972 2.715803 2.721679 2.177587 16 17 18 19 16 H 0.000000 17 C 3.924374 0.000000 18 H 4.973432 1.083727 0.000000 19 H 3.749400 1.085711 1.796670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745535 0.6971843 0.6516551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1077028899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000257 0.000001 -0.000272 Rot= 1.000000 0.000001 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318318770286E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.19D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051928 -0.000359333 -0.000336104 2 6 -0.000051804 0.000356152 -0.000334520 3 6 0.000142854 0.000160335 0.000193730 4 6 0.000024415 0.000084390 0.000165288 5 6 0.000024539 -0.000083450 0.000166066 6 6 0.000143186 -0.000160949 0.000196076 7 1 0.000021042 0.000013935 0.000035273 8 1 0.000002431 -0.000010651 0.000024843 9 1 0.000002488 0.000010809 0.000024935 10 1 0.000021155 -0.000013967 0.000035679 11 16 -0.006247664 0.000006134 0.006819490 12 8 0.000341378 -0.000000931 0.001649112 13 8 -0.000714380 -0.000001139 -0.000605078 14 6 0.002755544 -0.002278730 -0.003676452 15 1 0.000010218 -0.000080329 0.000242946 16 1 0.000407299 -0.000217696 -0.000587281 17 6 0.002750553 0.002278944 -0.003671879 18 1 0.000407339 0.000215197 -0.000587214 19 1 0.000011335 0.000081277 0.000245091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006819490 RMS 0.001588185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003101 at pt 14 Maximum DWI gradient std dev = 0.030326117 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48844 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695205 -0.736637 -0.670247 2 6 0 0.695230 0.736741 -0.670182 3 6 0 1.848402 1.415242 -0.075446 4 6 0 2.895848 0.726539 0.427604 5 6 0 2.895859 -0.726628 0.427460 6 6 0 1.848399 -1.415242 -0.075680 7 1 0 1.830106 2.505293 -0.074654 8 1 0 3.764133 1.230678 0.850824 9 1 0 3.764168 -1.230840 0.850543 10 1 0 1.830111 -2.505294 -0.075097 11 16 0 -1.792594 -0.000048 0.377911 12 8 0 -1.376035 -0.000107 1.733528 13 8 0 -3.088050 0.000052 -0.206177 14 6 0 -0.406661 -1.438035 -1.049640 15 1 0 -1.151653 -1.088952 -1.757496 16 1 0 -0.509903 -2.497259 -0.845843 17 6 0 -0.406576 1.438203 -1.049609 18 1 0 -0.509797 2.497420 -0.845776 19 1 0 -1.151590 1.089154 -1.757454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473378 0.000000 3 C 2.512814 1.464200 0.000000 4 C 2.861641 2.459260 1.350745 0.000000 5 C 2.459256 2.861649 2.436737 1.453167 0.000000 6 C 1.464196 2.512819 2.830483 2.436733 1.350745 7 H 3.486093 2.184119 1.090205 2.133550 3.439951 8 H 3.949975 3.460579 2.135899 1.089583 2.182701 9 H 3.460574 3.949983 3.395491 2.182702 1.089582 10 H 2.184116 3.486096 3.920578 3.439948 2.133550 11 S 2.798276 2.798325 3.932611 4.744669 4.744678 12 O 3.257399 3.257438 3.958862 4.525752 4.525785 13 O 3.882150 3.882166 5.136965 6.061064 6.061083 14 C 1.360150 2.467347 3.765044 4.215946 3.687081 15 H 2.171894 2.815383 4.254482 4.944991 4.613856 16 H 2.140773 3.455713 4.632794 4.859391 4.044212 17 C 2.467340 1.360144 2.456512 3.687090 4.215959 18 H 3.455715 2.140775 2.706589 4.044247 4.859435 19 H 2.815348 2.171888 3.454770 4.613862 4.944973 6 7 8 9 10 6 C 0.000000 7 H 3.920578 0.000000 8 H 3.395488 2.494317 0.000000 9 H 2.135900 4.307583 2.461517 0.000000 10 H 1.090205 5.010587 4.307581 2.494318 0.000000 11 S 3.932601 4.427810 5.711003 5.711028 4.427806 12 O 3.958891 4.452627 5.358668 5.358736 4.452691 13 O 5.136985 5.521031 7.041598 7.041637 5.521073 14 C 2.456504 4.637193 5.303708 4.587968 2.663067 15 H 3.454748 4.964015 6.029011 5.566624 3.705052 16 H 2.706566 5.576370 5.919762 4.769616 2.463692 17 C 3.765050 2.663075 4.587977 5.303723 4.637199 18 H 4.632824 2.463704 4.769651 5.919814 5.576402 19 H 4.254444 3.705102 5.566640 6.028989 4.963962 11 12 13 14 15 11 S 0.000000 12 O 1.418174 0.000000 13 O 1.421044 2.587171 0.000000 14 C 2.454897 3.279230 3.157431 0.000000 15 H 2.481226 3.663766 2.709641 1.085326 0.000000 16 H 3.062505 3.693117 3.645899 1.083581 1.796185 17 C 2.455082 3.279396 3.157524 2.876238 2.728142 18 H 3.062732 3.693348 3.646001 3.942082 3.755700 19 H 2.481336 3.663853 2.709701 2.728114 2.178106 16 17 18 19 16 H 0.000000 17 C 3.942088 0.000000 18 H 4.994680 1.083579 0.000000 19 H 3.755683 1.085322 1.796182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593360 0.6950747 0.6501831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7957802612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238310499032E-02 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079879 -0.000412474 -0.000428811 2 6 -0.000080514 0.000410700 -0.000428029 3 6 0.000209279 0.000147348 0.000219998 4 6 0.000027982 0.000104204 0.000217404 5 6 0.000028064 -0.000103505 0.000218384 6 6 0.000209680 -0.000147873 0.000221821 7 1 0.000023108 0.000012956 0.000042707 8 1 0.000000794 -0.000010452 0.000036514 9 1 0.000000800 0.000010581 0.000036681 10 1 0.000023160 -0.000013003 0.000043049 11 16 -0.007669999 0.000004806 0.008431326 12 8 0.000339826 -0.000000737 0.002126136 13 8 -0.000877572 -0.000000817 -0.000694865 14 6 0.003401809 -0.002598582 -0.004502256 15 1 0.000007852 -0.000089199 0.000217693 16 1 0.000514222 -0.000252766 -0.000739727 17 6 0.003399557 0.002596907 -0.004496827 18 1 0.000514140 0.000252637 -0.000739091 19 1 0.000007690 0.000089269 0.000217894 ------------------------------------------------------------------- Cartesian Forces: Max 0.008431326 RMS 0.001946014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016393566 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73268 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694576 -0.738142 -0.671703 2 6 0 0.694599 0.738241 -0.671635 3 6 0 1.849269 1.415578 -0.074700 4 6 0 2.895826 0.727029 0.428237 5 6 0 2.895837 -0.727116 0.428096 6 6 0 1.849267 -1.415579 -0.074930 7 1 0 1.830850 2.505690 -0.073192 8 1 0 3.764166 1.230410 0.852239 9 1 0 3.764201 -1.230568 0.851964 10 1 0 1.830856 -2.505693 -0.073624 11 16 0 -1.801239 -0.000043 0.387462 12 8 0 -1.375378 -0.000108 1.738461 13 8 0 -3.090072 0.000050 -0.207689 14 6 0 -0.395818 -1.445428 -1.063065 15 1 0 -1.154298 -1.089945 -1.752562 16 1 0 -0.491712 -2.507520 -0.871704 17 6 0 -0.395739 1.445592 -1.063020 18 1 0 -0.491610 2.507677 -0.871615 19 1 0 -1.154238 1.090150 -1.752514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476383 0.000000 3 C 2.515599 1.465735 0.000000 4 C 2.863930 2.460741 1.349936 0.000000 5 C 2.460738 2.863936 2.437057 1.454145 0.000000 6 C 1.465732 2.515603 2.831157 2.437054 1.349936 7 H 3.488808 2.184737 1.090269 2.132895 3.440425 8 H 3.952212 3.462176 2.135493 1.089580 2.183071 9 H 3.462173 3.952217 3.395255 2.183072 1.089579 10 H 2.184734 3.488811 3.921314 3.440423 2.132895 11 S 2.809931 2.809974 3.942560 4.753179 4.753189 12 O 3.261639 3.261675 3.961069 4.526433 4.526464 13 O 3.883787 3.883801 5.139893 6.063322 6.063341 14 C 1.357342 2.471970 3.768638 4.216452 3.684362 15 H 2.170336 2.815863 4.256087 4.945784 4.614164 16 H 2.139621 3.461550 4.637467 4.860820 4.041635 17 C 2.471965 1.357337 2.453108 3.684370 4.216463 18 H 3.461552 2.139622 2.703233 4.041663 4.860857 19 H 2.815833 2.170330 3.455722 4.614168 4.945768 6 7 8 9 10 6 C 0.000000 7 H 3.921313 0.000000 8 H 3.395252 2.494088 0.000000 9 H 2.135494 4.307364 2.460978 0.000000 10 H 1.090270 5.011383 4.307362 2.494088 0.000000 11 S 3.942555 4.436549 5.718720 5.718747 4.436552 12 O 3.961096 4.454324 5.358588 5.358654 4.454384 13 O 5.139913 5.523748 7.043991 7.044029 5.523790 14 C 2.453101 4.642115 5.304145 4.584676 2.657297 15 H 3.455704 4.965882 6.029952 5.567311 3.705984 16 H 2.703214 5.582490 5.920861 4.765966 2.455862 17 C 3.768643 2.657304 4.584684 5.304158 4.642120 18 H 4.637494 2.455871 4.765995 5.920905 5.582518 19 H 4.256055 3.706025 5.567324 6.029931 4.965837 11 12 13 14 15 11 S 0.000000 12 O 1.416529 0.000000 13 O 1.419612 2.593777 0.000000 14 C 2.483621 3.301066 3.174915 0.000000 15 H 2.487191 3.663858 2.705909 1.084927 0.000000 16 H 3.096417 3.725713 3.671553 1.083446 1.795675 17 C 2.483785 3.301217 3.174998 2.891020 2.734927 18 H 3.096621 3.725926 3.671648 3.958897 3.762726 19 H 2.487293 3.663942 2.705967 2.734904 2.180095 16 17 18 19 16 H 0.000000 17 C 3.958902 0.000000 18 H 5.015197 1.083444 0.000000 19 H 3.762711 1.084924 1.795672 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443292 0.6928791 0.6487278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4811127020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146536807364E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047839 -0.000397662 -0.000487075 2 6 -0.000048358 0.000396207 -0.000486388 3 6 0.000242097 0.000113991 0.000210793 4 6 0.000040224 0.000096819 0.000264709 5 6 0.000040213 -0.000096264 0.000265751 6 6 0.000242454 -0.000114419 0.000212301 7 1 0.000022747 0.000010060 0.000045960 8 1 -0.000001723 -0.000009217 0.000046671 9 1 -0.000001739 0.000009323 0.000046864 10 1 0.000022794 -0.000010099 0.000046238 11 16 -0.008401558 0.000003876 0.009312658 12 8 0.000260187 -0.000000606 0.002439753 13 8 -0.000957290 -0.000000603 -0.000689455 14 6 0.003697021 -0.002619728 -0.004950982 15 1 0.000021052 -0.000096218 0.000166402 16 1 0.000576955 -0.000255033 -0.000832545 17 6 0.003695000 0.002618373 -0.004946252 18 1 0.000576817 0.000254919 -0.000831898 19 1 0.000020946 0.000096280 0.000166493 ------------------------------------------------------------------- Cartesian Forces: Max 0.009312658 RMS 0.002128321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011101087 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97694 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694250 -0.739380 -0.673177 2 6 0 0.694271 0.739476 -0.673108 3 6 0 1.850101 1.415806 -0.074071 4 6 0 2.895867 0.727411 0.428972 5 6 0 2.895879 -0.727496 0.428833 6 6 0 1.850100 -1.415809 -0.074297 7 1 0 1.831534 2.505967 -0.071737 8 1 0 3.764100 1.230190 0.853882 9 1 0 3.764134 -1.230345 0.853614 10 1 0 1.831542 -2.505970 -0.072161 11 16 0 -1.809922 -0.000039 0.397143 12 8 0 -1.374976 -0.000109 1.743645 13 8 0 -3.092090 0.000049 -0.209041 14 6 0 -0.385224 -1.452238 -1.076696 15 1 0 -1.155683 -1.091381 -1.749295 16 1 0 -0.473011 -2.517200 -0.898567 17 6 0 -0.385151 1.452398 -1.076638 18 1 0 -0.472912 2.517352 -0.898458 19 1 0 -1.155624 1.091590 -1.749244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478856 0.000000 3 C 2.517886 1.467041 0.000000 4 C 2.865890 2.462062 1.349284 0.000000 5 C 2.462059 2.865895 2.437275 1.454907 0.000000 6 C 1.467038 2.517889 2.831615 2.437272 1.349284 7 H 3.491049 2.185293 1.090322 2.132317 3.440739 8 H 3.954124 3.463574 2.135168 1.089570 2.183349 9 H 3.463571 3.954129 3.395031 2.183350 1.089570 10 H 2.185290 3.491052 3.921821 3.440738 2.132318 11 S 2.821894 2.821932 3.952522 4.761790 4.761801 12 O 3.266381 3.266415 3.963588 4.527445 4.527474 13 O 3.885685 3.885697 5.142746 6.065620 6.065638 14 C 1.355086 2.476248 3.771951 4.217044 3.682051 15 H 2.168913 2.816478 4.257593 4.946505 4.614304 16 H 2.138677 3.466888 4.641678 4.862015 4.039114 17 C 2.476243 1.355082 2.450068 3.682058 4.217053 18 H 3.466890 2.138678 2.699891 4.039138 4.862046 19 H 2.816452 2.168908 3.456255 4.614307 4.946490 6 7 8 9 10 6 C 0.000000 7 H 3.921821 0.000000 8 H 3.395029 2.493830 0.000000 9 H 2.135168 4.307116 2.460535 0.000000 10 H 1.090322 5.011938 4.307114 2.493830 0.000000 11 S 3.952521 4.445236 5.726412 5.726440 4.445244 12 O 3.963614 4.456203 5.358677 5.358740 4.456260 13 O 5.142767 5.526351 7.046303 7.046340 5.526393 14 C 2.450062 4.646649 5.304662 4.581758 2.652073 15 H 3.456241 4.967754 6.030795 5.567678 3.706394 16 H 2.699875 5.588093 5.921749 4.762303 2.448272 17 C 3.771955 2.652080 4.581764 5.304673 4.646653 18 H 4.641700 2.448279 4.762326 5.921786 5.588117 19 H 4.257566 3.706428 5.567688 6.030777 4.967716 11 12 13 14 15 11 S 0.000000 12 O 1.415007 0.000000 13 O 1.418243 2.600281 0.000000 14 C 2.512140 3.323042 3.192035 0.000000 15 H 2.495246 3.666006 2.704307 1.084534 0.000000 16 H 3.130861 3.759065 3.697508 1.083319 1.795198 17 C 2.512286 3.323181 3.192109 2.904637 2.741715 18 H 3.131044 3.759261 3.697594 3.974557 3.770021 19 H 2.495343 3.666087 2.704364 2.741696 2.182971 16 17 18 19 16 H 0.000000 17 C 3.974561 0.000000 18 H 5.034552 1.083317 0.000000 19 H 3.770009 1.084532 1.795196 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295691 0.6905997 0.6472956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1654533952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496569680763E-03 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017635 -0.000350648 -0.000533107 2 6 0.000017155 0.000349442 -0.000532444 3 6 0.000255661 0.000074733 0.000185346 4 6 0.000053443 0.000079117 0.000306633 5 6 0.000053379 -0.000078663 0.000307666 6 6 0.000255980 -0.000075088 0.000186610 7 1 0.000021221 0.000006566 0.000046082 8 1 -0.000004490 -0.000007536 0.000055086 9 1 -0.000004522 0.000007623 0.000055287 10 1 0.000021261 -0.000006600 0.000046320 11 16 -0.008642151 0.000003162 0.009670848 12 8 0.000123807 -0.000000507 0.002630608 13 8 -0.000980342 -0.000000453 -0.000615637 14 6 0.003762746 -0.002450877 -0.005138364 15 1 0.000042430 -0.000097267 0.000107357 16 1 0.000601816 -0.000234585 -0.000876047 17 6 0.003760964 0.002449762 -0.005134217 18 1 0.000601663 0.000234509 -0.000875446 19 1 0.000042346 0.000097310 0.000107418 ------------------------------------------------------------------- Cartesian Forces: Max 0.009670848 RMS 0.002189362 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008588184 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22120 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694221 -0.740394 -0.674735 2 6 0 0.694241 0.740487 -0.674664 3 6 0 1.850917 1.415937 -0.073542 4 6 0 2.895958 0.727708 0.429817 5 6 0 2.895969 -0.727792 0.429681 6 6 0 1.850917 -1.415941 -0.073765 7 1 0 1.832169 2.506136 -0.070311 8 1 0 3.763938 1.230017 0.855762 9 1 0 3.763971 -1.230169 0.855500 10 1 0 1.832178 -2.506140 -0.070728 11 16 0 -1.818620 -0.000036 0.406943 12 8 0 -1.374894 -0.000110 1.749092 13 8 0 -3.094103 0.000049 -0.210187 14 6 0 -0.374835 -1.458402 -1.090542 15 1 0 -1.155910 -1.092990 -1.747647 16 1 0 -0.454076 -2.526117 -0.926159 17 6 0 -0.374767 1.458560 -1.090475 18 1 0 -0.453983 2.526267 -0.926032 19 1 0 -1.155852 1.093201 -1.747593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480881 0.000000 3 C 2.519751 1.468155 0.000000 4 C 2.867578 2.463250 1.348756 0.000000 5 C 2.463247 2.867582 2.437406 1.455500 0.000000 6 C 1.468153 2.519754 2.831878 2.437404 1.348756 7 H 3.492880 2.185781 1.090365 2.131803 3.440924 8 H 3.955768 3.464806 2.134906 1.089556 2.183559 9 H 3.464804 3.955772 3.394816 2.183560 1.089556 10 H 2.185779 3.492882 3.922124 3.440923 2.131803 11 S 2.834172 2.834206 3.962493 4.770470 4.770482 12 O 3.271727 3.271758 3.966490 4.528839 4.528867 13 O 3.887861 3.887871 5.145545 6.067943 6.067961 14 C 1.353260 2.480120 3.774929 4.217661 3.680086 15 H 2.167591 2.817089 4.258915 4.947113 4.614310 16 H 2.137898 3.471683 4.645400 4.863001 4.036717 17 C 2.480116 1.353257 2.447373 3.680092 4.217668 18 H 3.471685 2.137899 2.696689 4.036737 4.863027 19 H 2.817067 2.167586 3.456482 4.614311 4.947100 6 7 8 9 10 6 C 0.000000 7 H 3.922123 0.000000 8 H 3.394814 2.493557 0.000000 9 H 2.134906 4.306851 2.460186 0.000000 10 H 1.090365 5.012276 4.306850 2.493557 0.000000 11 S 3.962495 4.453867 5.734059 5.734088 4.453881 12 O 3.966515 4.458335 5.358997 5.359057 4.458390 13 O 5.145567 5.528851 7.048532 7.048568 5.528894 14 C 2.447368 4.650731 5.305200 4.579180 2.647391 15 H 3.456470 4.969485 6.031501 5.567803 3.706442 16 H 2.696676 5.593117 5.922451 4.758752 2.441130 17 C 3.774933 2.647397 4.579186 5.305208 4.650735 18 H 4.645419 2.441137 4.758772 5.922483 5.593138 19 H 4.258891 3.706471 5.567810 6.031484 4.969452 11 12 13 14 15 11 S 0.000000 12 O 1.413597 0.000000 13 O 1.416935 2.606617 0.000000 14 C 2.540435 3.345184 3.208819 0.000000 15 H 2.505193 3.670085 2.704646 1.084154 0.000000 16 H 3.165474 3.792833 3.723422 1.083197 1.794789 17 C 2.540566 3.345312 3.208886 2.916962 2.748176 18 H 3.165638 3.793013 3.723499 3.988849 3.777138 19 H 2.505286 3.670166 2.704703 2.748160 2.186191 16 17 18 19 16 H 0.000000 17 C 3.988852 0.000000 18 H 5.052384 1.083196 0.000000 19 H 3.777129 1.084152 1.794787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150724 0.6882362 0.6458900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8499146285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477822551716E-03 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099977 -0.000293966 -0.000579503 2 6 0.000099527 0.000292943 -0.000578863 3 6 0.000259459 0.000038589 0.000154237 4 6 0.000063147 0.000060059 0.000343186 5 6 0.000063047 -0.000059684 0.000344174 6 6 0.000259736 -0.000038884 0.000155303 7 1 0.000019237 0.000003307 0.000044110 8 1 -0.000007251 -0.000005797 0.000061942 9 1 -0.000007290 0.000005870 0.000062141 10 1 0.000019270 -0.000003335 0.000044315 11 16 -0.008537408 0.000002586 0.009657599 12 8 -0.000050926 -0.000000430 0.002729891 13 8 -0.000966636 -0.000000346 -0.000495516 14 6 0.003682534 -0.002168804 -0.005142264 15 1 0.000065137 -0.000090401 0.000048688 16 1 0.000596279 -0.000200431 -0.000880038 17 6 0.003680969 0.002167912 -0.005138649 18 1 0.000596125 0.000200386 -0.000879493 19 1 0.000065065 0.000090427 0.000048739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009657599 RMS 0.002167687 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= -0.0001854625 Current lowest Hessian eigenvalue = 0.0000546979 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308516 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46546 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694503 -0.741220 -0.676446 2 6 0 0.694522 0.741310 -0.676374 3 6 0 1.851733 1.415988 -0.073101 4 6 0 2.896085 0.727940 0.430786 5 6 0 2.896096 -0.728023 0.430653 6 6 0 1.851734 -1.415992 -0.073321 7 1 0 1.832761 2.506214 -0.068927 8 1 0 3.763677 1.229886 0.857899 9 1 0 3.763709 -1.230036 0.857644 10 1 0 1.832771 -2.506220 -0.069338 11 16 0 -1.827311 -0.000034 0.416851 12 8 0 -1.375199 -0.000111 1.754816 13 8 0 -3.096116 0.000048 -0.211084 14 6 0 -0.364621 -1.463867 -1.104613 15 1 0 -1.155058 -1.094521 -1.747574 16 1 0 -0.435184 -2.534128 -0.954212 17 6 0 -0.364556 1.464023 -1.104536 18 1 0 -0.435095 2.534275 -0.954069 19 1 0 -1.155001 1.094732 -1.747518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482530 0.000000 3 C 2.521260 1.469104 0.000000 4 C 2.869034 2.464317 1.348326 0.000000 5 C 2.464315 2.869037 2.437467 1.455963 0.000000 6 C 1.469102 2.521263 2.831981 2.437465 1.348326 7 H 3.494358 2.186199 1.090399 2.131345 3.441010 8 H 3.957184 3.465893 2.134696 1.089538 2.183723 9 H 3.465891 3.957186 3.394611 2.183724 1.089538 10 H 2.186198 3.494360 3.922255 3.441009 2.131345 11 S 2.846788 2.846818 3.972472 4.779185 4.779197 12 O 3.277796 3.277825 3.969850 4.530671 4.530698 13 O 3.890351 3.890360 5.148314 6.070280 6.070298 14 C 1.351773 2.483542 3.777540 4.218254 3.678420 15 H 2.166336 2.817568 4.259966 4.947562 4.614199 16 H 2.137257 3.475906 4.648630 4.863811 4.034512 17 C 2.483538 1.351770 2.445016 3.678425 4.218260 18 H 3.475907 2.137258 2.693743 4.034529 4.863832 19 H 2.817549 2.166332 3.456491 4.614200 4.947550 6 7 8 9 10 6 C 0.000000 7 H 3.922255 0.000000 8 H 3.394609 2.493282 0.000000 9 H 2.134696 4.306584 2.459922 0.000000 10 H 1.090399 5.012434 4.306582 2.493283 0.000000 11 S 3.972478 4.462442 5.741635 5.741664 4.462460 12 O 3.969874 4.460798 5.359609 5.359666 4.460851 13 O 5.148337 5.531267 7.050673 7.050709 5.531311 14 C 2.445012 4.654319 5.305714 4.576924 2.643260 15 H 3.456481 4.970937 6.032024 5.567746 3.706278 16 H 2.693731 5.597531 5.923004 4.755437 2.434626 17 C 3.777543 2.643266 4.576929 5.305721 4.654321 18 H 4.648646 2.434632 4.755454 5.923031 5.597548 19 H 4.259945 3.706302 5.567752 6.032009 4.970908 11 12 13 14 15 11 S 0.000000 12 O 1.412287 0.000000 13 O 1.415687 2.612723 0.000000 14 C 2.568487 3.367519 3.225292 0.000000 15 H 2.516856 3.675994 2.706767 1.083793 0.000000 16 H 3.199916 3.826709 3.748979 1.083078 1.794467 17 C 2.568605 3.367637 3.225352 2.927890 2.754003 18 H 3.200064 3.826874 3.749049 4.001596 3.783669 19 H 2.516944 3.676074 2.706823 2.753990 2.189253 16 17 18 19 16 H 0.000000 17 C 4.001599 0.000000 18 H 5.068402 1.083077 0.000000 19 H 3.783662 1.083792 1.794466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008438 0.6857873 0.6445126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5351538328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142726157770E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190613 -0.000238709 -0.000631397 2 6 0.000190194 0.000237840 -0.000630790 3 6 0.000258811 0.000010433 0.000122038 4 6 0.000067272 0.000043324 0.000374928 5 6 0.000067149 -0.000043015 0.000375855 6 6 0.000259051 -0.000010679 0.000122936 7 1 0.000017198 0.000000720 0.000040835 8 1 -0.000009953 -0.000004245 0.000067604 9 1 -0.000009996 0.000004305 0.000067796 10 1 0.000017224 -0.000000742 0.000041014 11 16 -0.008194270 0.000002113 0.009383965 12 8 -0.000248269 -0.000000371 0.002762125 13 8 -0.000930762 -0.000000270 -0.000346980 14 6 0.003510013 -0.001828381 -0.005017639 15 1 0.000085844 -0.000076412 -0.000005261 16 1 0.000567803 -0.000159852 -0.000853894 17 6 0.003508645 0.001827684 -0.005014508 18 1 0.000567653 0.000159834 -0.000853409 19 1 0.000085781 0.000076424 -0.000005217 ------------------------------------------------------------------- Cartesian Forces: Max 0.009383965 RMS 0.002090720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532331 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70971 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695121 -0.741888 -0.678383 2 6 0 0.695139 0.741976 -0.678309 3 6 0 1.852566 1.415978 -0.072742 4 6 0 2.896231 0.728121 0.431895 5 6 0 2.896241 -0.728203 0.431764 6 6 0 1.852568 -1.415983 -0.072960 7 1 0 1.833323 2.506223 -0.067594 8 1 0 3.763307 1.229791 0.860325 9 1 0 3.763337 -1.229939 0.860076 10 1 0 1.833334 -2.506229 -0.067999 11 16 0 -1.835966 -0.000032 0.426852 12 8 0 -1.375963 -0.000112 1.760839 13 8 0 -3.098137 0.000047 -0.211685 14 6 0 -0.354564 -1.468587 -1.118908 15 1 0 -1.153187 -1.095746 -1.749041 16 1 0 -0.416599 -2.541122 -0.982467 17 6 0 -0.354503 1.468741 -1.118823 18 1 0 -0.416514 2.541267 -0.982308 19 1 0 -1.153131 1.095959 -1.748983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483864 0.000000 3 C 2.522472 1.469908 0.000000 4 C 2.870283 2.465269 1.347977 0.000000 5 C 2.465268 2.870286 2.437477 1.456324 0.000000 6 C 1.469906 2.522474 2.831961 2.437476 1.347977 7 H 3.495539 2.186551 1.090427 2.130941 3.441027 8 H 3.958397 3.466845 2.134527 1.089516 2.183852 9 H 3.466843 3.958399 3.394418 2.183852 1.089516 10 H 2.186549 3.495540 3.922257 3.441026 2.130941 11 S 2.859773 2.859799 3.982456 4.787893 4.787906 12 O 3.284727 3.284753 3.973756 4.532997 4.533022 13 O 3.893210 3.893217 5.151080 6.072622 6.072639 14 C 1.350553 2.486482 3.779762 4.218789 3.677021 15 H 2.165125 2.817800 4.260668 4.947804 4.613986 16 H 2.136734 3.479541 4.651382 4.864484 4.032572 17 C 2.486479 1.350551 2.442995 3.677025 4.218794 18 H 3.479542 2.136735 2.691155 4.032586 4.864503 19 H 2.817783 2.165121 3.456359 4.613986 4.947792 6 7 8 9 10 6 C 0.000000 7 H 3.922257 0.000000 8 H 3.394416 2.493020 0.000000 9 H 2.134527 4.306325 2.459730 0.000000 10 H 1.090427 5.012452 4.306324 2.493020 0.000000 11 S 3.982463 4.470959 5.749106 5.749135 4.470981 12 O 3.973779 4.463676 5.360567 5.360621 4.463728 13 O 5.151103 5.533622 7.052722 7.052756 5.533667 14 C 2.442991 4.657384 5.306172 4.574980 2.639698 15 H 3.456351 4.971991 6.032315 5.567559 3.706032 16 H 2.691145 5.601324 5.923452 4.752476 2.428923 17 C 3.779765 2.639703 4.574984 5.306178 4.657386 18 H 4.651395 2.428929 4.752491 5.923473 5.601339 19 H 4.260650 3.706052 5.567563 6.032301 4.971966 11 12 13 14 15 11 S 0.000000 12 O 1.411072 0.000000 13 O 1.414498 2.618536 0.000000 14 C 2.596263 3.390077 3.241472 0.000000 15 H 2.530076 3.683653 2.710545 1.083456 0.000000 16 H 3.233872 3.860420 3.773897 1.082957 1.794243 17 C 2.596370 3.390186 3.241526 2.937328 2.758925 18 H 3.234003 3.860571 3.773958 4.012659 3.789252 19 H 2.530162 3.683731 2.710601 2.758914 2.191706 16 17 18 19 16 H 0.000000 17 C 4.012661 0.000000 18 H 5.082389 1.082956 0.000000 19 H 3.789246 1.083455 1.794243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868801 0.6832511 0.6431641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2214973297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233195135036E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283998 -0.000189724 -0.000689397 2 6 0.000283614 0.000188991 -0.000688830 3 6 0.000256738 -0.000007970 0.000090030 4 6 0.000065102 0.000030097 0.000402567 5 6 0.000064968 -0.000029847 0.000403420 6 6 0.000256947 0.000007761 0.000090789 7 1 0.000015364 -0.000001044 0.000036772 8 1 -0.000012676 -0.000003013 0.000072467 9 1 -0.000012721 0.000003062 0.000072648 10 1 0.000015385 0.000001025 0.000036928 11 16 -0.007691964 0.000001720 0.008931985 12 8 -0.000455036 -0.000000321 0.002746111 13 8 -0.000883149 -0.000000217 -0.000184270 14 6 0.003281117 -0.001469051 -0.004803848 15 1 0.000102907 -0.000057235 -0.000052249 16 1 0.000523389 -0.000118384 -0.000806091 17 6 0.003279922 0.001468522 -0.004801155 18 1 0.000523247 0.000118388 -0.000805667 19 1 0.000102850 0.000057240 -0.000052208 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931985 RMS 0.001978228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030473 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95397 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696110 -0.742424 -0.680622 2 6 0 0.696127 0.742510 -0.680547 3 6 0 1.853434 1.415928 -0.072467 4 6 0 2.896380 0.728263 0.433162 5 6 0 2.896389 -0.728345 0.433034 6 6 0 1.853436 -1.415934 -0.072683 7 1 0 1.833867 2.506184 -0.066327 8 1 0 3.762808 1.229724 0.863086 9 1 0 3.762837 -1.229871 0.862843 10 1 0 1.833879 -2.506190 -0.066727 11 16 0 -1.844553 -0.000030 0.436926 12 8 0 -1.377261 -0.000112 1.767184 13 8 0 -3.100176 0.000047 -0.211942 14 6 0 -0.344660 -1.472528 -1.133418 15 1 0 -1.150349 -1.096472 -1.752011 16 1 0 -0.398569 -2.547029 -1.010673 17 6 0 -0.344602 1.472680 -1.133324 18 1 0 -0.398489 2.547172 -1.010500 19 1 0 -1.150294 1.096687 -1.751951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484934 0.000000 3 C 2.523438 1.470583 0.000000 4 C 2.871345 2.466103 1.347694 0.000000 5 C 2.466102 2.871347 2.437457 1.456608 0.000000 6 C 1.470582 2.523439 2.831862 2.437456 1.347694 7 H 3.496470 2.186838 1.090448 2.130592 3.441001 8 H 3.959424 3.467667 2.134394 1.089493 2.183955 9 H 3.467666 3.959426 3.394242 2.183956 1.089493 10 H 2.186837 3.496471 3.922171 3.441001 2.130592 11 S 2.873157 2.873180 3.992434 4.796547 4.796561 12 O 3.292667 3.292691 3.978301 4.535874 4.535898 13 O 3.896500 3.896505 5.153875 6.074959 6.074977 14 C 1.349546 2.488920 3.781588 4.219240 3.675864 15 H 2.163939 2.817688 4.260955 4.947793 4.613679 16 H 2.136318 3.482586 4.653684 4.865068 4.030962 17 C 2.488917 1.349545 2.441312 3.675867 4.219244 18 H 3.482587 2.136319 2.689011 4.030974 4.865082 19 H 2.817673 2.163935 3.456149 4.613678 4.947782 6 7 8 9 10 6 C 0.000000 7 H 3.922171 0.000000 8 H 3.394240 2.492783 0.000000 9 H 2.134394 4.306087 2.459595 0.000000 10 H 1.090448 5.012374 4.306086 2.492784 0.000000 11 S 3.992444 4.479414 5.756423 5.756452 4.479438 12 O 3.978325 4.467061 5.361922 5.361972 4.467111 13 O 5.153898 5.535946 7.054667 7.054701 5.535992 14 C 2.441308 4.659915 5.306551 4.573343 2.636725 15 H 3.456143 4.972545 6.032332 5.567284 3.705820 16 H 2.689002 5.604508 5.923841 4.749976 2.424155 17 C 3.781590 2.636730 4.573347 5.306555 4.659916 18 H 4.653695 2.424161 4.749988 5.923859 5.604520 19 H 4.260939 3.705837 5.567287 6.032319 4.972523 11 12 13 14 15 11 S 0.000000 12 O 1.409946 0.000000 13 O 1.413371 2.623999 0.000000 14 C 2.623720 3.412882 3.257371 0.000000 15 H 2.544710 3.692997 2.715878 1.083148 0.000000 16 H 3.267049 3.893727 3.797926 1.082832 1.794120 17 C 2.623816 3.412983 3.257419 2.945207 2.762706 18 H 3.267167 3.893864 3.797980 4.021939 3.793584 19 H 2.544792 3.693074 2.715932 2.762696 2.193159 16 17 18 19 16 H 0.000000 17 C 4.021941 0.000000 18 H 5.094201 1.082831 0.000000 19 H 3.793579 1.083148 1.794120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731733 0.6806268 0.6418443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9090485268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318001207376E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375437 -0.000148603 -0.000751237 2 6 0.000375092 0.000147999 -0.000750720 3 6 0.000254975 -0.000017032 0.000057815 4 6 0.000056682 0.000020422 0.000426802 5 6 0.000056549 -0.000020226 0.000427576 6 6 0.000255155 0.000016854 0.000058461 7 1 0.000013909 -0.000002005 0.000032138 8 1 -0.000015511 -0.000002140 0.000076834 9 1 -0.000015557 0.000002180 0.000076999 10 1 0.000013926 0.000001987 0.000032273 11 16 -0.007090200 0.000001388 0.008363552 12 8 -0.000660334 -0.000000278 0.002695942 13 8 -0.000830991 -0.000000175 -0.000018638 14 6 0.003021065 -0.001119261 -0.004530127 15 1 0.000115684 -0.000035326 -0.000091114 16 1 0.000469299 -0.000079941 -0.000744011 17 6 0.003020018 0.001118870 -0.004527826 18 1 0.000469169 0.000079958 -0.000743647 19 1 0.000115634 0.000035329 -0.000091073 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363552 RMS 0.001844735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660348 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.19821 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697506 -0.742850 -0.683237 2 6 0 0.697521 0.742934 -0.683160 3 6 0 1.854354 1.415861 -0.072287 4 6 0 2.896510 0.728376 0.434612 5 6 0 2.896519 -0.728458 0.434486 6 6 0 1.854357 -1.415867 -0.072501 7 1 0 1.834412 2.506117 -0.065149 8 1 0 3.762154 1.229677 0.866239 9 1 0 3.762181 -1.229822 0.866002 10 1 0 1.834424 -2.506125 -0.065544 11 16 0 -1.853031 -0.000029 0.447045 12 8 0 -1.379170 -0.000113 1.773876 13 8 0 -3.102245 0.000047 -0.211808 14 6 0 -0.334914 -1.475669 -1.148116 15 1 0 -1.146592 -1.096545 -1.756439 16 1 0 -0.381318 -2.551815 -1.038584 17 6 0 -0.334860 1.475820 -1.148015 18 1 0 -0.381243 2.551958 -1.038397 19 1 0 -1.146538 1.096759 -1.756377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485784 0.000000 3 C 2.524201 1.471142 0.000000 4 C 2.872231 2.466815 1.347468 0.000000 5 C 2.466814 2.872232 2.437422 1.456834 0.000000 6 C 1.471141 2.524202 2.831728 2.437422 1.347467 7 H 3.497196 2.187069 1.090462 2.130300 3.440957 8 H 3.960278 3.468361 2.134290 1.089470 2.184039 9 H 3.468360 3.960279 3.394088 2.184039 1.089470 10 H 2.187068 3.497197 3.922042 3.440956 2.130299 11 S 2.886964 2.886984 4.002394 4.805087 4.805101 12 O 3.301764 3.301786 3.983589 4.539357 4.539379 13 O 3.900288 3.900292 5.156730 6.077283 6.077300 14 C 1.348713 2.490845 3.783021 4.219590 3.674930 15 H 2.162767 2.817156 4.260778 4.947495 4.613284 16 H 2.135998 3.485053 4.655579 4.865606 4.029737 17 C 2.490842 1.348712 2.439968 3.674933 4.219593 18 H 3.485053 2.135999 2.687374 4.029748 4.865618 19 H 2.817142 2.162763 3.455914 4.613282 4.947485 6 7 8 9 10 6 C 0.000000 7 H 3.922042 0.000000 8 H 3.394086 2.492584 0.000000 9 H 2.134290 4.305878 2.459499 0.000000 10 H 1.090462 5.012242 4.305877 2.492584 0.000000 11 S 4.002406 4.487800 5.763524 5.763552 4.487827 12 O 3.983612 4.471053 5.363711 5.363759 4.471101 13 O 5.156754 5.538274 7.056497 7.056529 5.538320 14 C 2.439965 4.661911 5.306834 4.572013 2.634355 15 H 3.455909 4.972526 6.032042 5.566958 3.705739 16 H 2.687366 5.607113 5.924221 4.748021 2.420415 17 C 3.783022 2.634360 4.572016 5.306837 4.661912 18 H 4.655588 2.420421 4.748032 5.924235 5.607123 19 H 4.260763 3.705753 5.566960 6.032030 4.972507 11 12 13 14 15 11 S 0.000000 12 O 1.408910 0.000000 13 O 1.412311 2.629055 0.000000 14 C 2.650798 3.435953 3.273000 0.000000 15 H 2.560613 3.703968 2.722677 1.082873 0.000000 16 H 3.299189 3.926426 3.820864 1.082701 1.794094 17 C 2.650885 3.436046 3.273043 2.951489 2.765167 18 H 3.299293 3.926551 3.820910 4.029388 3.796434 19 H 2.560692 3.704043 2.722730 2.765159 2.193304 16 17 18 19 16 H 0.000000 17 C 4.029390 0.000000 18 H 5.103773 1.082700 0.000000 19 H 3.796431 1.082872 1.794094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597129 0.6779152 0.6405523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5977682116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396542985584E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460472 -0.000115272 -0.000813084 2 6 0.000460159 0.000114770 -0.000812627 3 6 0.000254444 -0.000018553 0.000024376 4 6 0.000042553 0.000013867 0.000448156 5 6 0.000042425 -0.000013717 0.000448845 6 6 0.000254591 0.000018403 0.000024925 7 1 0.000012972 -0.000002310 0.000026952 8 1 -0.000018546 -0.000001605 0.000080877 9 1 -0.000018588 0.000001636 0.000081025 10 1 0.000012985 0.000002297 0.000027067 11 16 -0.006434942 0.000001112 0.007726339 12 8 -0.000855317 -0.000000242 0.002621917 13 8 -0.000778796 -0.000000146 0.000141209 14 6 0.002748302 -0.000799402 -0.004218773 15 1 0.000124058 -0.000013126 -0.000121372 16 1 0.000410972 -0.000046994 -0.000673995 17 6 0.002747389 0.000799133 -0.004216823 18 1 0.000410856 0.000047024 -0.000673685 19 1 0.000124009 0.000013126 -0.000121331 ------------------------------------------------------------------- Cartesian Forces: Max 0.007726339 RMS 0.001701041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331404 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44245 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699342 -0.743184 -0.686296 2 6 0 0.699356 0.743267 -0.686217 3 6 0 1.855346 1.415795 -0.072224 4 6 0 2.896598 0.728468 0.436268 5 6 0 2.896607 -0.728549 0.436144 6 6 0 1.855349 -1.415802 -0.072436 7 1 0 1.834982 2.506044 -0.064101 8 1 0 3.761311 1.229641 0.869848 9 1 0 3.761336 -1.229785 0.869618 10 1 0 1.834995 -2.506053 -0.064490 11 16 0 -1.861353 -0.000027 0.457172 12 8 0 -1.381762 -0.000114 1.780936 13 8 0 -3.104357 0.000046 -0.211241 14 6 0 -0.325339 -1.478016 -1.162960 15 1 0 -1.141979 -1.095862 -1.762251 16 1 0 -0.365026 -2.555495 -1.065971 17 6 0 -0.325288 1.478166 -1.162853 18 1 0 -0.364955 2.555637 -1.065772 19 1 0 -1.141926 1.096077 -1.762188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486451 0.000000 3 C 2.524801 1.471596 0.000000 4 C 2.872950 2.467400 1.347289 0.000000 5 C 2.467399 2.872951 2.437391 1.457018 0.000000 6 C 1.471595 2.524802 2.831597 2.437390 1.347289 7 H 3.497755 2.187249 1.090470 2.130064 3.440914 8 H 3.960969 3.468928 2.134210 1.089447 2.184106 9 H 3.468927 3.960969 3.393959 2.184107 1.089447 10 H 2.187248 3.497756 3.921908 3.440914 2.130064 11 S 2.901200 2.901216 4.012314 4.813444 4.813457 12 O 3.312156 3.312176 3.989720 4.543493 4.543514 13 O 3.904638 3.904640 5.159683 6.079583 6.079599 14 C 1.348020 2.492264 3.784076 4.219832 3.674203 15 H 2.161602 2.816160 4.260114 4.946895 4.612812 16 H 2.135768 3.486969 4.657116 4.866141 4.028936 17 C 2.492262 1.348019 2.438960 3.674205 4.219833 18 H 3.486969 2.135768 2.686283 4.028945 4.866150 19 H 2.816149 2.161599 3.455696 4.612810 4.946885 6 7 8 9 10 6 C 0.000000 7 H 3.921908 0.000000 8 H 3.393958 2.492430 0.000000 9 H 2.134210 4.305705 2.459426 0.000000 10 H 1.090470 5.012097 4.305704 2.492430 0.000000 11 S 4.012328 4.496111 5.770332 5.770360 4.496141 12 O 3.989743 4.475760 5.365964 5.366009 4.475807 13 O 5.159707 5.540645 7.058190 7.058221 5.540692 14 C 2.438958 4.663391 5.307016 4.570985 2.632591 15 H 3.455693 4.971895 6.031431 5.566612 3.705861 16 H 2.686276 5.609185 5.924635 4.746670 2.417747 17 C 3.784077 2.632595 4.570988 5.307018 4.663391 18 H 4.657123 2.417753 4.746679 5.924647 5.609193 19 H 4.260100 3.705872 5.566613 6.031419 4.971878 11 12 13 14 15 11 S 0.000000 12 O 1.407963 0.000000 13 O 1.411324 2.633649 0.000000 14 C 2.677427 3.459299 3.288371 0.000000 15 H 2.577632 3.716495 2.730856 1.082632 0.000000 16 H 3.330071 3.958359 3.842563 1.082563 1.794155 17 C 2.677505 3.459385 3.288408 2.956182 2.766203 18 H 3.330163 3.958472 3.842602 4.035018 3.797669 19 H 2.577707 3.716568 2.730907 2.766196 2.191939 16 17 18 19 16 H 0.000000 17 C 4.035020 0.000000 18 H 5.111132 1.082563 0.000000 19 H 3.797666 1.082632 1.794155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464857 0.6751199 0.6392868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2875396302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468650049686E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534942 -0.000088954 -0.000870383 2 6 0.000534669 0.000088555 -0.000869981 3 6 0.000255442 -0.000015005 -0.000011260 4 6 0.000023631 0.000009782 0.000466899 5 6 0.000023514 -0.000009676 0.000467506 6 6 0.000255567 0.000014879 -0.000010791 7 1 0.000012661 -0.000002150 0.000021120 8 1 -0.000021797 -0.000001348 0.000084619 9 1 -0.000021837 0.000001372 0.000084750 10 1 0.000012670 0.000002137 0.000021220 11 16 -0.005761819 0.000000884 0.007057755 12 8 -0.001032941 -0.000000213 0.002531632 13 8 -0.000729328 -0.000000126 0.000288513 14 6 0.002476628 -0.000523264 -0.003887492 15 1 0.000128276 0.000007169 -0.000143095 16 1 0.000352882 -0.000020773 -0.000601183 17 6 0.002475828 0.000523090 -0.003885851 18 1 0.000352778 0.000020807 -0.000600923 19 1 0.000128233 -0.000007166 -0.000143056 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057755 RMS 0.001555179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995139 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.68668 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701640 -0.743442 -0.689855 2 6 0 0.701653 0.743524 -0.689774 3 6 0 1.856429 1.415746 -0.072309 4 6 0 2.896619 0.728545 0.438155 5 6 0 2.896627 -0.728626 0.438034 6 6 0 1.856433 -1.415754 -0.072519 7 1 0 1.835611 2.505981 -0.063242 8 1 0 3.760238 1.229609 0.873980 9 1 0 3.760262 -1.229752 0.873756 10 1 0 1.835624 -2.505990 -0.063627 11 16 0 -1.869467 -0.000026 0.467263 12 8 0 -1.385104 -0.000114 1.788380 13 8 0 -3.106527 0.000046 -0.210202 14 6 0 -0.315948 -1.479601 -1.177894 15 1 0 -1.136586 -1.094388 -1.769343 16 1 0 -0.349818 -2.558125 -1.092625 17 6 0 -0.315900 1.479751 -1.177781 18 1 0 -0.349752 2.558267 -1.092415 19 1 0 -1.136534 1.094604 -1.769278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486966 0.000000 3 C 2.525271 1.471956 0.000000 4 C 2.873515 2.467858 1.347150 0.000000 5 C 2.467858 2.873515 2.437375 1.457171 0.000000 6 C 1.471956 2.525272 2.831500 2.437374 1.347150 7 H 3.498183 2.187386 1.090471 2.129886 3.440888 8 H 3.961507 3.469373 2.134151 1.089425 2.184160 9 H 3.469373 3.961507 3.393860 2.184161 1.089425 10 H 2.187386 3.498183 3.921801 3.440888 2.129885 11 S 2.915849 2.915863 4.022169 4.821538 4.821552 12 O 3.323956 3.323974 3.996794 4.548318 4.548339 13 O 3.909600 3.909601 5.162766 6.081845 6.081861 14 C 1.347441 2.493202 3.784782 4.219965 3.673666 15 H 2.160447 2.814695 4.258971 4.945996 4.612277 16 H 2.135618 3.488376 4.658350 4.866708 4.028572 17 C 2.493200 1.347440 2.438274 3.673668 4.219966 18 H 3.488375 2.135618 2.685741 4.028579 4.866715 19 H 2.814685 2.160444 3.455527 4.612275 4.945987 6 7 8 9 10 6 C 0.000000 7 H 3.921800 0.000000 8 H 3.393859 2.492328 0.000000 9 H 2.134151 4.305572 2.459361 0.000000 10 H 1.090471 5.011970 4.305571 2.492328 0.000000 11 S 4.022185 4.504343 5.776764 5.776791 4.504375 12 O 3.996816 4.481297 5.368696 5.368738 4.481343 13 O 5.162791 5.543107 7.059727 7.059756 5.543154 14 C 2.438271 4.664388 5.307099 4.570249 2.631411 15 H 3.455524 4.970653 6.030506 5.566275 3.706227 16 H 2.685735 5.610784 5.925118 4.745944 2.416136 17 C 3.784782 2.631415 4.570251 5.307100 4.664388 18 H 4.658356 2.416142 4.745952 5.925127 5.610791 19 H 4.258960 3.706236 5.566275 6.030495 4.970638 11 12 13 14 15 11 S 0.000000 12 O 1.407110 0.000000 13 O 1.410417 2.637731 0.000000 14 C 2.703535 3.482924 3.303500 0.000000 15 H 2.595602 3.730495 2.740324 1.082427 0.000000 16 H 3.359532 3.989414 3.862946 1.082420 1.794290 17 C 2.703604 3.483003 3.303534 2.959352 2.765802 18 H 3.359612 3.989517 3.862979 4.038914 3.797266 19 H 2.595673 3.730566 2.740374 2.765797 2.188992 16 17 18 19 16 H 0.000000 17 C 4.038916 0.000000 18 H 5.116392 1.082419 0.000000 19 H 3.797264 1.082426 1.794291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334757 0.6722478 0.6380456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9781800018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534456781168E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595437 -0.000068520 -0.000918815 2 6 0.000595196 0.000068206 -0.000918470 3 6 0.000257813 -0.000008966 -0.000049476 4 6 0.000001123 0.000007484 0.000482939 5 6 0.000001018 -0.000007416 0.000483465 6 6 0.000257912 0.000008861 -0.000049077 7 1 0.000013030 -0.000001717 0.000014580 8 1 -0.000025234 -0.000001293 0.000087958 9 1 -0.000025269 0.000001310 0.000088071 10 1 0.000013036 0.000001708 0.000014666 11 16 -0.005098490 0.000000696 0.006387212 12 8 -0.001187931 -0.000000187 0.002430546 13 8 -0.000683853 -0.000000113 0.000418326 14 6 0.002216231 -0.000298666 -0.003550435 15 1 0.000128853 0.000023853 -0.000156749 16 1 0.000298437 -0.000001489 -0.000529592 17 6 0.002215534 0.000298572 -0.003549062 18 1 0.000298346 0.000001527 -0.000529376 19 1 0.000128813 -0.000023851 -0.000156711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006387212 RMS 0.001412993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632246 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93091 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704404 -0.743638 -0.693953 2 6 0 0.704417 0.743719 -0.693872 3 6 0 1.857622 1.415725 -0.072581 4 6 0 2.896544 0.728611 0.440299 5 6 0 2.896552 -0.728692 0.440180 6 6 0 1.857626 -1.415732 -0.072789 7 1 0 1.836342 2.505938 -0.062655 8 1 0 3.758894 1.229576 0.878695 9 1 0 3.758916 -1.229719 0.878477 10 1 0 1.836356 -2.505947 -0.063037 11 16 0 -1.877319 -0.000025 0.477271 12 8 0 -1.389251 -0.000115 1.796216 13 8 0 -3.108766 0.000046 -0.208662 14 6 0 -0.306753 -1.480492 -1.192846 15 1 0 -1.130508 -1.092163 -1.777573 16 1 0 -0.335750 -2.559809 -1.118369 17 6 0 -0.306708 1.480641 -1.192727 18 1 0 -0.335688 2.559951 -1.118149 19 1 0 -1.130458 1.092380 -1.777506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487357 0.000000 3 C 2.525641 1.472235 0.000000 4 C 2.873939 2.468197 1.347045 0.000000 5 C 2.468197 2.873939 2.437380 1.457303 0.000000 6 C 1.472235 2.525642 2.831457 2.437380 1.347045 7 H 3.498509 2.187488 1.090466 2.129761 3.440889 8 H 3.961907 3.469706 2.134107 1.089405 2.184203 9 H 3.469705 3.961907 3.393789 2.184203 1.089405 10 H 2.187488 3.498509 3.921741 3.440889 2.129760 11 S 2.930874 2.930885 4.031931 4.829291 4.829304 12 O 3.337239 3.337255 4.004895 4.553855 4.553874 13 O 3.915206 3.915206 5.166011 6.084054 6.084069 14 C 1.346955 2.493703 3.785180 4.220002 3.673302 15 H 2.159306 2.812795 4.257396 4.944828 4.611697 16 H 2.135539 3.489332 4.659337 4.867328 4.028628 17 C 2.493701 1.346954 2.437882 3.673303 4.220002 18 H 3.489332 2.135540 2.685717 4.028634 4.867334 19 H 2.812786 2.159303 3.455422 4.611695 4.944820 6 7 8 9 10 6 C 0.000000 7 H 3.921741 0.000000 8 H 3.393789 2.492277 0.000000 9 H 2.134107 4.305479 2.459295 0.000000 10 H 1.090466 5.011885 4.305479 2.492277 0.000000 11 S 4.031948 4.512499 5.782729 5.782756 4.512533 12 O 4.004917 4.487779 5.371907 5.371946 4.487823 13 O 5.166037 5.545711 7.061079 7.061108 5.545758 14 C 2.437880 4.664956 5.307094 4.569785 2.630769 15 H 3.455420 4.968850 6.029302 5.565967 3.706845 16 H 2.685712 5.611979 5.925691 4.745822 2.415507 17 C 3.785180 2.630772 4.569786 5.307094 4.664956 18 H 4.659342 2.415512 4.745828 5.925698 5.611984 19 H 4.257385 3.706853 5.565967 6.029292 4.968837 11 12 13 14 15 11 S 0.000000 12 O 1.406353 0.000000 13 O 1.409597 2.641262 0.000000 14 C 2.729056 3.506823 3.318416 0.000000 15 H 2.614348 3.745863 2.750983 1.082255 0.000000 16 H 3.387476 4.019541 3.882015 1.082272 1.794485 17 C 2.729118 3.506896 3.318445 2.961134 2.764057 18 H 3.387546 4.019634 3.882041 4.041238 3.795328 19 H 2.614416 3.745932 2.751031 2.764052 2.184543 16 17 18 19 16 H 0.000000 17 C 4.041239 0.000000 18 H 5.119760 1.082272 0.000000 19 H 3.795327 1.082255 1.794485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206635 0.6693089 0.6368255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6694547633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594297623508E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639725 -0.000052846 -0.000954996 2 6 0.000639519 0.000052609 -0.000954707 3 6 0.000261112 -0.000002645 -0.000089713 4 6 -0.000023595 0.000006400 0.000495788 5 6 -0.000023685 -0.000006364 0.000496239 6 6 0.000261190 0.000002560 -0.000089369 7 1 0.000014059 -0.000001185 0.000007381 8 1 -0.000028762 -0.000001364 0.000090690 9 1 -0.000028794 0.000001377 0.000090787 10 1 0.000014063 0.000001177 0.000007455 11 16 -0.004465915 0.000000543 0.005737490 12 8 -0.001316773 -0.000000166 0.002322547 13 8 -0.000642559 -0.000000104 0.000527335 14 6 0.001974271 -0.000127884 -0.003218803 15 1 0.000126392 0.000035901 -0.000163262 16 1 0.000249904 0.000011408 -0.000462076 17 6 0.001973665 0.000127850 -0.003217662 18 1 0.000249826 -0.000011371 -0.000461899 19 1 0.000126355 -0.000035896 -0.000163225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005737490 RMS 0.001278524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245634 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17513 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707624 -0.743786 -0.698610 2 6 0 0.707635 0.743865 -0.698527 3 6 0 1.858941 1.415734 -0.073084 4 6 0 2.896349 0.728670 0.442718 5 6 0 2.896356 -0.728750 0.442601 6 6 0 1.858946 -1.415742 -0.073291 7 1 0 1.837224 2.505921 -0.062436 8 1 0 3.757238 1.229540 0.884040 9 1 0 3.757259 -1.229682 0.883827 10 1 0 1.837238 -2.505931 -0.062814 11 16 0 -1.884861 -0.000024 0.487147 12 8 0 -1.394239 -0.000115 1.804443 13 8 0 -3.111083 0.000045 -0.206607 14 6 0 -0.297761 -1.480788 -1.207740 15 1 0 -1.123854 -1.089295 -1.786771 16 1 0 -0.322803 -2.560686 -1.143067 17 6 0 -0.297718 1.480937 -1.207617 18 1 0 -0.322745 2.560829 -1.142837 19 1 0 -1.123806 1.089513 -1.786702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487651 0.000000 3 C 2.525934 1.472445 0.000000 4 C 2.874243 2.468428 1.346968 0.000000 5 C 2.468428 2.874242 2.437411 1.457420 0.000000 6 C 1.472444 2.525934 2.831476 2.437411 1.346968 7 H 3.498758 2.187561 1.090456 2.129683 3.440919 8 H 3.962189 3.469939 2.134077 1.089388 2.184236 9 H 3.469939 3.962189 3.393747 2.184236 1.089388 10 H 2.187561 3.498759 3.921739 3.440919 2.129683 11 S 2.946214 2.946223 4.041570 4.836624 4.836638 12 O 3.352036 3.352050 4.014090 4.560106 4.560124 13 O 3.921463 3.921461 5.169443 6.086193 6.086209 14 C 1.346545 2.493833 3.785320 4.219959 3.673087 15 H 2.158190 2.810535 4.255463 4.943445 4.611094 16 H 2.135521 3.489911 4.660128 4.868009 4.029059 17 C 2.493831 1.346545 2.437744 3.673088 4.219958 18 H 3.489910 2.135521 2.686144 4.029064 4.868014 19 H 2.810527 2.158188 3.455386 4.611092 4.943438 6 7 8 9 10 6 C 0.000000 7 H 3.921739 0.000000 8 H 3.393746 2.492272 0.000000 9 H 2.134077 4.305425 2.459222 0.000000 10 H 1.090456 5.011853 4.305424 2.492272 0.000000 11 S 4.041588 4.520589 5.788146 5.788171 4.520625 12 O 4.014112 4.495310 5.375584 5.375621 4.495353 13 O 5.169469 5.548508 7.062223 7.062251 5.548556 14 C 2.437743 4.665162 5.307018 4.569561 2.630588 15 H 3.455384 4.966578 6.027876 5.565705 3.707689 16 H 2.686140 5.612842 5.926357 4.746238 2.415724 17 C 3.785320 2.630591 4.569562 5.307018 4.665162 18 H 4.660131 2.415729 4.746243 5.926363 5.612846 19 H 4.255454 3.707696 5.565704 6.027867 4.966568 11 12 13 14 15 11 S 0.000000 12 O 1.405695 0.000000 13 O 1.408870 2.644216 0.000000 14 C 2.753941 3.530992 3.333154 0.000000 15 H 2.633695 3.762478 2.762727 1.082116 0.000000 16 H 3.413885 4.048742 3.899847 1.082123 1.794723 17 C 2.753996 3.531059 3.333179 2.961725 2.761162 18 H 3.413945 4.048826 3.899868 4.042215 3.792075 19 H 2.633759 3.762545 2.762772 2.761158 2.178808 16 17 18 19 16 H 0.000000 17 C 4.042216 0.000000 18 H 5.121515 1.082122 0.000000 19 H 3.792074 1.082116 1.794723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080265 0.6663159 0.6356227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3610867327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648622350712E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667109 -0.000040923 -0.000976928 2 6 0.000666933 0.000040749 -0.000976686 3 6 0.000264701 0.000002405 -0.000130477 4 6 -0.000049048 0.000006109 0.000504628 5 6 -0.000049126 -0.000006099 0.000505009 6 6 0.000264759 -0.000002471 -0.000130181 7 1 0.000015633 -0.000000678 -0.000000240 8 1 -0.000032247 -0.000001503 0.000092585 9 1 -0.000032274 0.000001511 0.000092666 10 1 0.000015634 0.000000673 -0.000000178 11 16 -0.003879167 0.000000421 0.005125503 12 8 -0.001417673 -0.000000149 0.002210359 13 8 -0.000604867 -0.000000099 0.000613746 14 6 0.001755049 -0.000008184 -0.002901164 15 1 0.000121630 0.000043027 -0.000163880 16 1 0.000208449 0.000018935 -0.000400420 17 6 0.001754525 0.000008197 -0.002900220 18 1 0.000208382 -0.000018900 -0.000400275 19 1 0.000121596 -0.000043021 -0.000163846 ------------------------------------------------------------------- Cartesian Forces: Max 0.005125503 RMS 0.001154309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003855059 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41936 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711268 -0.743895 -0.703821 2 6 0 0.711278 0.743974 -0.703737 3 6 0 1.860401 1.415773 -0.073859 4 6 0 2.896008 0.728722 0.445422 5 6 0 2.896016 -0.728802 0.445306 6 6 0 1.860405 -1.415781 -0.074065 7 1 0 1.838306 2.505933 -0.062682 8 1 0 3.755237 1.229499 0.890038 9 1 0 3.755256 -1.229642 0.889830 10 1 0 1.838320 -2.505943 -0.063056 11 16 0 -1.892053 -0.000023 0.496851 12 8 0 -1.400082 -0.000116 1.813049 13 8 0 -3.113482 0.000045 -0.204040 14 6 0 -0.288967 -1.480611 -1.222503 15 1 0 -1.116743 -1.085950 -1.796752 16 1 0 -0.310894 -2.560919 -1.166626 17 6 0 -0.288928 1.480760 -1.222374 18 1 0 -0.310839 2.561063 -1.166387 19 1 0 -1.116696 1.086168 -1.796681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487868 0.000000 3 C 2.526168 1.472597 0.000000 4 C 2.874448 2.468572 1.346913 0.000000 5 C 2.468572 2.874448 2.437465 1.457524 0.000000 6 C 1.472597 2.526167 2.831554 2.437464 1.346913 7 H 3.498951 2.187612 1.090442 2.129644 3.440976 8 H 3.962376 3.470092 2.134057 1.089374 2.184260 9 H 3.470092 3.962375 3.393728 2.184260 1.089374 10 H 2.187612 3.498951 3.921793 3.440976 2.129644 11 S 2.961796 2.961802 4.051061 4.843474 4.843488 12 O 3.368329 3.368342 4.024415 4.567056 4.567074 13 O 3.928351 3.928348 5.173079 6.088247 6.088262 14 C 1.346199 2.493669 3.785261 4.219857 3.672999 15 H 2.157109 2.808017 4.253276 4.941918 4.610489 16 H 2.135551 3.490189 4.660765 4.868743 4.029795 17 C 2.493667 1.346198 2.437811 3.672999 4.219856 18 H 3.490188 2.135552 2.686930 4.029798 4.868746 19 H 2.808011 2.157107 3.455410 4.610487 4.941911 6 7 8 9 10 6 C 0.000000 7 H 3.921793 0.000000 8 H 3.393728 2.492305 0.000000 9 H 2.134057 4.305403 2.459141 0.000000 10 H 1.090442 5.011877 4.305402 2.492304 0.000000 11 S 4.051081 4.528628 5.792944 5.792969 4.528666 12 O 4.024436 4.503977 5.379704 5.379738 4.504020 13 O 5.173105 5.551547 7.063134 7.063161 5.551595 14 C 2.437810 4.665084 5.306893 4.569538 2.630775 15 H 3.455409 4.963964 6.026303 5.565496 3.708704 16 H 2.686926 5.613443 5.927103 4.747092 2.416611 17 C 3.785261 2.630777 4.569539 5.306892 4.665084 18 H 4.660768 2.416616 4.747096 5.927107 5.613446 19 H 4.253268 3.708709 5.565495 6.026295 4.963955 11 12 13 14 15 11 S 0.000000 12 O 1.405138 0.000000 13 O 1.408239 2.646580 0.000000 14 C 2.778165 3.555421 3.347759 0.000000 15 H 2.653480 3.780209 2.775443 1.082004 0.000000 16 H 3.438809 4.077071 3.916581 1.081975 1.794989 17 C 2.778213 3.555482 3.347780 2.961371 2.757388 18 H 3.438860 4.077147 3.916597 4.042122 3.787815 19 H 2.653541 3.780274 2.775486 2.757385 2.172118 16 17 18 19 16 H 0.000000 17 C 4.042123 0.000000 18 H 5.121982 1.081974 0.000000 19 H 3.787814 1.082003 1.794990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955409 0.6632828 0.6344326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0527926003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697931958359E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678452 -0.000031879 -0.000984079 2 6 0.000678305 0.000031759 -0.000983882 3 6 0.000267852 0.000005403 -0.000169567 4 6 -0.000073762 0.000006323 0.000508497 5 6 -0.000073827 -0.000006335 0.000508817 6 6 0.000267893 -0.000005452 -0.000169310 7 1 0.000017556 -0.000000282 -0.000007883 8 1 -0.000035522 -0.000001666 0.000093424 9 1 -0.000035546 0.000001670 0.000093490 10 1 0.000017555 0.000000279 -0.000007830 11 16 -0.003348067 0.000000323 0.004562798 12 8 -0.001490397 -0.000000134 0.002095958 13 8 -0.000569786 -0.000000095 0.000677099 14 6 0.001560388 0.000067096 -0.002603687 15 1 0.000115269 0.000045637 -0.000160040 16 1 0.000174260 0.000022306 -0.000345504 17 6 0.001559936 -0.000067050 -0.002602908 18 1 0.000174202 -0.000022274 -0.000345386 19 1 0.000115239 -0.000045629 -0.000160007 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562798 RMS 0.001041667 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483998 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66359 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715292 -0.743975 -0.709563 2 6 0 0.715301 0.744053 -0.709477 3 6 0 1.862007 1.415834 -0.074940 4 6 0 2.895506 0.728769 0.448409 5 6 0 2.895513 -0.728850 0.448295 6 6 0 1.862012 -1.415843 -0.075144 7 1 0 1.839632 2.505970 -0.063475 8 1 0 3.752869 1.229456 0.896685 9 1 0 3.752887 -1.229598 0.896481 10 1 0 1.839646 -2.505981 -0.063845 11 16 0 -1.898869 -0.000023 0.506351 12 8 0 -1.406774 -0.000117 1.822014 13 8 0 -3.115963 0.000044 -0.200980 14 6 0 -0.280363 -1.480092 -1.237066 15 1 0 -1.109286 -1.082321 -1.807331 16 1 0 -0.299891 -2.560678 -1.188999 17 6 0 -0.280325 1.480242 -1.236934 18 1 0 -0.299840 2.560823 -1.188754 19 1 0 -1.109241 1.082540 -1.807258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488028 0.000000 3 C 2.526357 1.472706 0.000000 4 C 2.874579 2.468649 1.346875 0.000000 5 C 2.468649 2.874579 2.437535 1.457619 0.000000 6 C 1.472706 2.526357 2.831677 2.437535 1.346875 7 H 3.499102 2.187645 1.090426 2.129633 3.441054 8 H 3.962491 3.470186 2.134045 1.089362 2.184279 9 H 3.470186 3.962490 3.393729 2.184279 1.089362 10 H 2.187644 3.499102 3.921895 3.441054 2.129633 11 S 2.977540 2.977545 4.060387 4.849796 4.849810 12 O 3.386055 3.386066 4.035874 4.574678 4.574694 13 O 3.935827 3.935823 5.176923 6.090197 6.090212 14 C 1.345904 2.493295 3.785060 4.219720 3.673009 15 H 2.156075 2.805360 4.250946 4.940321 4.609903 16 H 2.135618 3.490244 4.661286 4.869510 4.030748 17 C 2.493294 1.345903 2.438025 3.673009 4.219719 18 H 3.490244 2.135619 2.687967 4.030751 4.869513 19 H 2.805354 2.156073 3.455478 4.609901 4.940314 6 7 8 9 10 6 C 0.000000 7 H 3.921894 0.000000 8 H 3.393729 2.492363 0.000000 9 H 2.134045 4.305407 2.459054 0.000000 10 H 1.090426 5.011951 4.305406 2.492362 0.000000 11 S 4.060407 4.536639 5.797078 5.797103 4.536677 12 O 4.035895 4.513833 5.384235 5.384267 4.513874 13 O 5.176950 5.554862 7.063793 7.063819 5.554910 14 C 2.438024 4.664803 5.306741 4.569669 2.631223 15 H 3.455478 4.961148 6.024663 5.565341 3.709818 16 H 2.687964 5.613848 5.927905 4.748264 2.417971 17 C 3.785059 2.631225 4.569669 5.306740 4.664803 18 H 4.661288 2.417975 4.748267 5.927908 5.613850 19 H 4.250939 3.709823 5.565340 6.024656 4.961140 11 12 13 14 15 11 S 0.000000 12 O 1.404680 0.000000 13 O 1.407706 2.648364 0.000000 14 C 2.801726 3.580098 3.362277 0.000000 15 H 2.673562 3.798922 2.789019 1.081914 0.000000 16 H 3.462354 4.104615 3.932397 1.081831 1.795270 17 C 2.801769 3.580155 3.362295 2.960334 2.753045 18 H 3.462398 4.104684 3.932408 4.041251 3.782901 19 H 2.673619 3.798984 2.789060 2.753042 2.164861 16 17 18 19 16 H 0.000000 17 C 4.041252 0.000000 18 H 5.121501 1.081830 0.000000 19 H 3.782900 1.081914 1.795271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831848 0.6602240 0.6332504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7443394891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742734236758E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675860 -0.000025000 -0.000977185 2 6 0.000675737 0.000024925 -0.000977023 3 6 0.000269857 0.000006239 -0.000204534 4 6 -0.000096369 0.000006873 0.000506523 5 6 -0.000096423 -0.000006900 0.000506788 6 6 0.000269883 -0.000006273 -0.000204312 7 1 0.000019582 -0.000000040 -0.000015057 8 1 -0.000038415 -0.000001830 0.000093056 9 1 -0.000038436 0.000001831 0.000093111 10 1 0.000019581 0.000000038 -0.000015012 11 16 -0.002877873 0.000000246 0.004056154 12 8 -0.001536037 -0.000000123 0.001980850 13 8 -0.000536185 -0.000000092 0.000718067 14 6 0.001390096 0.000107058 -0.002330390 15 1 0.000107958 0.000044630 -0.000153178 16 1 0.000146796 0.000022729 -0.000297528 17 6 0.001389710 -0.000106989 -0.002329750 18 1 0.000146748 -0.000022700 -0.000297434 19 1 0.000107930 -0.000044622 -0.000153147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056154 RMS 0.000940960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157617 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90783 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719645 -0.744034 -0.715792 2 6 0 0.719654 0.744112 -0.715706 3 6 0 1.863762 1.415911 -0.076342 4 6 0 2.894831 0.728812 0.451664 5 6 0 2.894838 -0.728892 0.451552 6 6 0 1.863767 -1.415920 -0.076545 7 1 0 1.841231 2.506027 -0.064868 8 1 0 3.750128 1.229411 0.903945 9 1 0 3.750145 -1.229553 0.903745 10 1 0 1.841245 -2.506038 -0.065234 11 16 0 -1.905301 -0.000022 0.515628 12 8 0 -1.414283 -0.000117 1.831308 13 8 0 -3.118517 0.000044 -0.197466 14 6 0 -0.271931 -1.479359 -1.251379 15 1 0 -1.101586 -1.078601 -1.818343 16 1 0 -0.289642 -2.560122 -1.210183 17 6 0 -0.271896 1.479509 -1.251242 18 1 0 -0.289594 2.560268 -1.209930 19 1 0 -1.101542 1.078821 -1.818268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488145 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874659 2.468681 1.346848 0.000000 5 C 2.468681 2.874658 2.437616 1.457704 0.000000 6 C 1.472781 2.526511 2.831831 2.437616 1.346848 7 H 3.499222 2.187664 1.090409 2.129641 3.441145 8 H 3.962557 3.470239 2.134039 1.089353 2.184292 9 H 3.470239 3.962556 3.393743 2.184292 1.089353 10 H 2.187664 3.499222 3.922029 3.441145 2.129641 11 S 2.993374 2.993377 4.069537 4.855570 4.855583 12 O 3.405111 3.405120 4.048438 4.582927 4.582943 13 O 3.943831 3.943826 5.180971 6.092030 6.092045 14 C 1.345652 2.492791 3.784770 4.219568 3.673091 15 H 2.155095 2.802678 4.248581 4.938727 4.609352 16 H 2.135711 3.490150 4.661715 4.870287 4.031833 17 C 2.492790 1.345652 2.438333 3.673091 4.219567 18 H 3.490150 2.135711 2.689148 4.031835 4.870288 19 H 2.802673 2.155094 3.455570 4.609349 4.938721 6 7 8 9 10 6 C 0.000000 7 H 3.922029 0.000000 8 H 3.393743 2.492435 0.000000 9 H 2.134039 4.305429 2.458964 0.000000 10 H 1.090409 5.012065 4.305429 2.492435 0.000000 11 S 4.069559 4.544641 5.800531 5.800555 4.544681 12 O 4.048459 4.524889 5.389145 5.389175 4.524929 13 O 5.180997 5.558475 7.064187 7.064212 5.558523 14 C 2.438332 4.664393 5.306582 4.569907 2.631829 15 H 3.455570 4.958267 6.023030 5.565235 3.710960 16 H 2.689146 5.614110 5.928730 4.749629 2.419610 17 C 3.784769 2.631830 4.569907 5.306581 4.664393 18 H 4.661716 2.419614 4.749632 5.928732 5.614113 19 H 4.248575 3.710963 5.565233 6.023024 4.958260 11 12 13 14 15 11 S 0.000000 12 O 1.404319 0.000000 13 O 1.407266 2.649593 0.000000 14 C 2.824650 3.605008 3.376746 0.000000 15 H 2.693829 3.818490 2.803342 1.081842 0.000000 16 H 3.484665 4.131478 3.947478 1.081693 1.795555 17 C 2.824687 3.605061 3.376761 2.958868 2.748439 18 H 3.484702 4.131541 3.947484 4.039878 3.777679 19 H 2.693882 3.818550 2.803381 2.748436 2.157422 16 17 18 19 16 H 0.000000 17 C 4.039879 0.000000 18 H 5.120390 1.081693 0.000000 19 H 3.777679 1.081842 1.795555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709421 0.6571526 0.6320714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4356026019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783515457510E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000662121 -0.000019742 -0.000957861 2 6 0.000662021 0.000019702 -0.000957733 3 6 0.000270115 0.000005278 -0.000233214 4 6 -0.000115718 0.000007644 0.000498159 5 6 -0.000115764 -0.000007683 0.000498378 6 6 0.000270129 -0.000005298 -0.000233021 7 1 0.000021466 0.000000034 -0.000021291 8 1 -0.000040770 -0.000001981 0.000091426 9 1 -0.000040787 0.000001980 0.000091470 10 1 0.000021463 -0.000000035 -0.000021252 11 16 -0.002470032 0.000000185 0.003608270 12 8 -0.001556712 -0.000000113 0.001866305 13 8 -0.000503042 -0.000000090 0.000738203 14 6 0.001242597 0.000121551 -0.002083420 15 1 0.000100263 0.000041153 -0.000144569 16 1 0.000125092 0.000021274 -0.000256245 17 6 0.001242268 -0.000121466 -0.002082894 18 1 0.000125051 -0.000021248 -0.000256169 19 1 0.000100238 -0.000041144 -0.000144541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608270 RMS 0.000851850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902024 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.15207 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724272 -0.744077 -0.722453 2 6 0 0.724280 0.744155 -0.722366 3 6 0 1.865659 1.415995 -0.078067 4 6 0 2.893985 0.728850 0.455158 5 6 0 2.893992 -0.728931 0.455048 6 6 0 1.865665 -1.416004 -0.078268 7 1 0 1.843117 2.506098 -0.066871 8 1 0 3.747025 1.229367 0.911753 9 1 0 3.747041 -1.229510 0.911556 10 1 0 1.843131 -2.506109 -0.067235 11 16 0 -1.911356 -0.000022 0.524681 12 8 0 -1.422560 -0.000118 1.840898 13 8 0 -3.121130 0.000043 -0.193554 14 6 0 -0.263652 -1.478519 -1.265405 15 1 0 -1.093722 -1.074955 -1.829653 16 1 0 -0.279994 -2.559386 -1.230209 17 6 0 -0.263619 1.478670 -1.265265 18 1 0 -0.279949 2.559533 -1.229951 19 1 0 -1.093680 1.075176 -1.829576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468687 2.874705 2.437701 1.457781 0.000000 6 C 1.472833 2.526639 2.831999 2.437701 1.346830 7 H 3.499319 2.187673 1.090393 2.129660 3.441242 8 H 3.962593 3.470268 2.134036 1.089345 2.184302 9 H 3.470268 3.962592 3.393766 2.184302 1.089345 10 H 2.187673 3.499319 3.922184 3.441242 2.129659 11 S 3.009235 3.009237 4.078511 4.860802 4.860815 12 O 3.425366 3.425375 4.062043 4.591757 4.591772 13 O 3.952287 3.952281 5.185203 6.093734 6.093749 14 C 1.345435 2.492224 3.784435 4.219418 3.673221 15 H 2.154177 2.800067 4.246272 4.937194 4.608845 16 H 2.135817 3.489965 4.662072 4.871047 4.032969 17 C 2.492223 1.345435 2.438687 3.673221 4.219417 18 H 3.489965 2.135818 2.690381 4.032971 4.871049 19 H 2.800063 2.154175 3.455667 4.608842 4.937189 6 7 8 9 10 6 C 0.000000 7 H 3.922183 0.000000 8 H 3.393766 2.492511 0.000000 9 H 2.134036 4.305463 2.458878 0.000000 10 H 1.090393 5.012207 4.305463 2.492511 0.000000 11 S 4.078534 4.552652 5.803317 5.803341 4.552692 12 O 4.062063 4.537108 5.394400 5.394428 4.537147 13 O 5.185229 5.562383 7.064311 7.064336 5.562431 14 C 2.438686 4.663918 5.306429 4.570210 2.632505 15 H 3.455667 4.955438 6.021465 5.565168 3.712064 16 H 2.690379 5.614275 5.929548 4.751077 2.421364 17 C 3.784435 2.632507 4.570210 5.306428 4.663918 18 H 4.662073 2.421367 4.751079 5.929549 5.614277 19 H 4.246267 3.712067 5.565167 6.021459 4.955432 11 12 13 14 15 11 S 0.000000 12 O 1.404047 0.000000 13 O 1.406917 2.650308 0.000000 14 C 2.846979 3.630132 3.391194 0.000000 15 H 2.714203 3.838797 2.818302 1.081784 0.000000 16 H 3.505899 4.157766 3.961993 1.081564 1.795835 17 C 2.847011 3.630180 3.391205 2.957188 2.743830 18 H 3.505930 4.157822 3.961996 4.038241 3.772449 19 H 2.714253 3.838854 2.818339 2.743828 2.150131 16 17 18 19 16 H 0.000000 17 C 4.038241 0.000000 18 H 5.118920 1.081564 0.000000 19 H 3.772449 1.081784 1.795836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7588039 0.6540798 0.6308914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1265975263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820723606950E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640170 -0.000015707 -0.000928206 2 6 0.000640088 0.000015695 -0.000928103 3 6 0.000268194 0.000003105 -0.000254143 4 6 -0.000130978 0.000008552 0.000483342 5 6 -0.000131018 -0.000008598 0.000483525 6 6 0.000268199 -0.000003113 -0.000253978 7 1 0.000023000 -0.000000047 -0.000026232 8 1 -0.000042459 -0.000002113 0.000088575 9 1 -0.000042474 0.000002111 0.000088612 10 1 0.000022996 0.000000047 -0.000026200 11 16 -0.002122980 0.000000138 0.003218548 12 8 -0.001555268 -0.000000105 0.001753477 13 8 -0.000469592 -0.000000088 0.000739716 14 6 0.001115558 0.000119691 -0.001863353 15 1 0.000092636 0.000036314 -0.000135230 16 1 0.000108034 0.000018816 -0.000221143 17 6 0.001115280 -0.000119597 -0.001862921 18 1 0.000108000 -0.000018793 -0.000221082 19 1 0.000092615 -0.000036305 -0.000135204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218548 RMS 0.000773516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746528 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.39633 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729123 -0.744109 -0.729482 2 6 0 0.729130 0.744187 -0.729394 3 6 0 1.867687 1.416080 -0.080094 4 6 0 2.892977 0.728883 0.458848 5 6 0 2.892983 -0.728965 0.458739 6 6 0 1.867692 -1.416089 -0.080294 7 1 0 1.845282 2.506176 -0.069457 8 1 0 3.743588 1.229326 0.920019 9 1 0 3.743603 -1.229470 0.919826 10 1 0 1.845295 -2.506187 -0.069818 11 16 0 -1.917060 -0.000022 0.533521 12 8 0 -1.431540 -0.000118 1.850746 13 8 0 -3.123781 0.000043 -0.189310 14 6 0 -0.255504 -1.477655 -1.279130 15 1 0 -1.085752 -1.071504 -1.841163 16 1 0 -0.270809 -2.558575 -1.249144 17 6 0 -0.255473 1.477807 -1.278987 18 1 0 -0.270768 2.558723 -1.248881 19 1 0 -1.085712 1.071727 -1.841083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488295 0.000000 3 C 2.526746 1.472869 0.000000 4 C 2.874735 2.468682 1.346818 0.000000 5 C 2.468682 2.874734 2.437784 1.457848 0.000000 6 C 1.472869 2.526746 2.832168 2.437784 1.346818 7 H 3.499399 2.187674 1.090379 2.129681 3.441338 8 H 3.962613 3.470286 2.134035 1.089339 2.184310 9 H 3.470286 3.962612 3.393793 2.184310 1.089339 10 H 2.187674 3.499399 3.922344 3.441338 2.129681 11 S 3.025083 3.025083 4.087320 4.865526 4.865539 12 O 3.446673 3.446680 4.076599 4.601116 4.601130 13 O 3.961113 3.961107 5.189590 6.095302 6.095316 14 C 1.345249 2.491645 3.784089 4.219279 3.673377 15 H 2.153321 2.797599 4.244083 4.935761 4.608385 16 H 2.135931 3.489735 4.662373 4.871772 4.034095 17 C 2.491644 1.345248 2.439050 3.673377 4.219278 18 H 3.489735 2.135931 2.691595 4.034096 4.871773 19 H 2.797595 2.153320 3.455753 4.608383 4.935756 6 7 8 9 10 6 C 0.000000 7 H 3.922344 0.000000 8 H 3.393793 2.492584 0.000000 9 H 2.134035 4.305503 2.458796 0.000000 10 H 1.090379 5.012363 4.305502 2.492584 0.000000 11 S 4.087343 4.560683 5.805482 5.805505 4.560724 12 O 4.076619 4.550412 5.399975 5.400002 4.550450 13 O 5.189617 5.566566 7.064171 7.064195 5.566614 14 C 2.439049 4.663424 5.306293 4.570543 2.633187 15 H 3.455753 4.952747 6.020006 5.565130 3.713087 16 H 2.691593 5.614375 5.930333 4.752521 2.423108 17 C 3.784088 2.633188 4.570543 5.306292 4.663424 18 H 4.662374 2.423111 4.752523 5.930334 5.614377 19 H 4.244078 3.713089 5.565129 6.020000 4.952742 11 12 13 14 15 11 S 0.000000 12 O 1.403856 0.000000 13 O 1.406649 2.650568 0.000000 14 C 2.868776 3.655448 3.405629 0.000000 15 H 2.734643 3.859744 2.833795 1.081735 0.000000 16 H 3.526221 4.183577 3.976081 1.081444 1.796105 17 C 2.868804 3.655493 3.405639 2.955461 2.739414 18 H 3.526246 4.183628 3.976081 4.036520 3.767433 19 H 2.734690 3.859799 2.833829 2.739413 2.143231 16 17 18 19 16 H 0.000000 17 C 4.036521 0.000000 18 H 5.117298 1.081444 0.000000 19 H 3.767432 1.081735 1.796106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467683 0.6510142 0.6297068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8174663106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854759688849E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612661 -0.000012616 -0.000890473 2 6 0.000612593 0.000012625 -0.000890390 3 6 0.000263860 0.000000330 -0.000266789 4 6 -0.000141672 0.000009488 0.000462544 5 6 -0.000141706 -0.000009539 0.000462694 6 6 0.000263858 -0.000000330 -0.000266646 7 1 0.000024042 -0.000000248 -0.000029704 8 1 -0.000043409 -0.000002223 0.000084646 9 1 -0.000043421 0.000002219 0.000084675 10 1 0.000024038 0.000000249 -0.000029677 11 16 -0.001832884 0.000000100 0.002883881 12 8 -0.001534996 -0.000000097 0.001643492 13 8 -0.000435437 -0.000000086 0.000725238 14 6 0.001006394 0.000108854 -0.001669494 15 1 0.000085409 0.000031027 -0.000125883 16 1 0.000094574 0.000015999 -0.000191582 17 6 0.001006162 -0.000108755 -0.001669141 18 1 0.000094546 -0.000015979 -0.000191533 19 1 0.000085390 -0.000031017 -0.000125860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883881 RMS 0.000704855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713289 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.64059 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734149 -0.744132 -0.736810 2 6 0 0.734156 0.744211 -0.736722 3 6 0 1.869829 1.416160 -0.082389 4 6 0 2.891826 0.728913 0.462684 5 6 0 2.891832 -0.728995 0.462576 6 6 0 1.869834 -1.416169 -0.082588 7 1 0 1.847702 2.506257 -0.072558 8 1 0 3.739860 1.229289 0.928637 9 1 0 3.739874 -1.229433 0.928446 10 1 0 1.847715 -2.506267 -0.072917 11 16 0 -1.922454 -0.000021 0.542174 12 8 0 -1.441145 -0.000119 1.860814 13 8 0 -3.126445 0.000042 -0.184814 14 6 0 -0.247465 -1.476823 -1.292558 15 1 0 -1.077709 -1.068322 -1.852807 16 1 0 -0.261974 -2.557759 -1.267082 17 6 0 -0.247435 1.476975 -1.292412 18 1 0 -0.261934 2.557908 -1.266814 19 1 0 -1.077671 1.068545 -1.852726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488343 0.000000 3 C 2.526835 1.472895 0.000000 4 C 2.874755 2.468674 1.346808 0.000000 5 C 2.468674 2.874755 2.437861 1.457908 0.000000 6 C 1.472895 2.526835 2.832329 2.437861 1.346808 7 H 3.499466 2.187671 1.090366 2.129702 3.441428 8 H 3.962626 3.470299 2.134036 1.089334 2.184317 9 H 3.470299 3.962625 3.393821 2.184317 1.089334 10 H 2.187671 3.499466 3.922501 3.441428 2.129702 11 S 3.040894 3.040893 4.095981 4.869800 4.869814 12 O 3.468877 3.468884 4.091997 4.610954 4.610967 13 O 3.970224 3.970217 5.194096 6.096728 6.096742 14 C 1.345086 2.491089 3.783753 4.219158 3.673544 15 H 2.152528 2.795313 4.242053 4.934446 4.607971 16 H 2.136045 3.489493 4.662629 4.872448 4.035168 17 C 2.491088 1.345086 2.439398 3.673543 4.219157 18 H 3.489493 2.136046 2.692743 4.035169 4.872449 19 H 2.795310 2.152527 3.455819 4.607969 4.934442 6 7 8 9 10 6 C 0.000000 7 H 3.922501 0.000000 8 H 3.393821 2.492649 0.000000 9 H 2.134036 4.305543 2.458722 0.000000 10 H 1.090366 5.012524 4.305543 2.492649 0.000000 11 S 4.096004 4.568742 5.807095 5.807118 4.568783 12 O 4.092016 4.564687 5.405850 5.405875 4.564723 13 O 5.194123 5.570983 7.063778 7.063802 5.571030 14 C 2.439397 4.662944 5.306176 4.570878 2.633830 15 H 3.455819 4.950246 6.018672 5.565108 3.714001 16 H 2.692742 5.614434 5.931069 4.753901 2.424761 17 C 3.783753 2.633831 4.570878 5.306175 4.662944 18 H 4.662630 2.424764 4.753902 5.931070 5.614435 19 H 4.242049 3.714003 5.565107 6.018668 4.950241 11 12 13 14 15 11 S 0.000000 12 O 1.403735 0.000000 13 O 1.406452 2.650440 0.000000 14 C 2.890116 3.680935 3.420052 0.000000 15 H 2.755140 3.881254 2.849723 1.081692 0.000000 16 H 3.545789 4.209003 3.989843 1.081334 1.796363 17 C 2.890140 3.680976 3.420059 2.953798 2.735313 18 H 3.545810 4.209050 3.989840 4.034839 3.762768 19 H 2.755184 3.881306 2.849755 2.735312 2.136868 16 17 18 19 16 H 0.000000 17 C 4.034840 0.000000 18 H 5.115667 1.081333 0.000000 19 H 3.762768 1.081692 1.796363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348385 0.6479609 0.6285148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5084263137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885975236429E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581754 -0.000010274 -0.000846889 2 6 0.000581701 0.000010298 -0.000846822 3 6 0.000257110 -0.000002542 -0.000271486 4 6 -0.000147716 0.000010366 0.000436679 5 6 -0.000147745 -0.000010417 0.000436804 6 6 0.000257104 0.000002548 -0.000271363 7 1 0.000024532 -0.000000519 -0.000031706 8 1 -0.000043598 -0.000002307 0.000079842 9 1 -0.000043609 0.000002302 0.000079866 10 1 0.000024528 0.000000520 -0.000031683 11 16 -0.001594358 0.000000072 0.002599430 12 8 -0.001499435 -0.000000091 0.001537405 13 8 -0.000400516 -0.000000084 0.000697672 14 6 0.000912615 0.000094315 -0.001500199 15 1 0.000078789 0.000025914 -0.000116983 16 1 0.000083838 0.000013246 -0.000166867 17 6 0.000912421 -0.000094213 -0.001499909 18 1 0.000083814 -0.000013229 -0.000166827 19 1 0.000078773 -0.000025905 -0.000116963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599430 RMS 0.000644665 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804924 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.88486 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739311 -0.744150 -0.744369 2 6 0 0.739317 0.744229 -0.744281 3 6 0 1.872065 1.416233 -0.084908 4 6 0 2.890556 0.728939 0.466609 5 6 0 2.890562 -0.729021 0.466502 6 6 0 1.872070 -1.416242 -0.085106 7 1 0 1.850340 2.506335 -0.076085 8 1 0 3.735893 1.229256 0.937491 9 1 0 3.735906 -1.229401 0.937302 10 1 0 1.850352 -2.506346 -0.076441 11 16 0 -1.927587 -0.000021 0.550675 12 8 0 -1.451299 -0.000120 1.871069 13 8 0 -3.129094 0.000042 -0.180147 14 6 0 -0.239510 -1.476054 -1.305707 15 1 0 -1.069606 -1.065440 -1.864555 16 1 0 -0.253394 -2.556982 -1.284133 17 6 0 -0.239482 1.476207 -1.305559 18 1 0 -0.253357 2.557133 -1.283861 19 1 0 -1.069569 1.065664 -1.864472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488379 0.000000 3 C 2.526910 1.472915 0.000000 4 C 2.874773 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437930 1.457960 0.000000 6 C 1.472915 2.526910 2.832474 2.437930 1.346800 7 H 3.499521 2.187664 1.090355 2.129720 3.441510 8 H 3.962636 3.470313 2.134037 1.089330 2.184322 9 H 3.470313 3.962636 3.393847 2.184322 1.089330 10 H 2.187664 3.499521 3.922648 3.441510 2.129720 11 S 3.056667 3.056664 4.104521 4.873700 4.873713 12 O 3.491829 3.491835 4.108120 4.621227 4.621240 13 O 3.979538 3.979531 5.198678 6.098014 6.098028 14 C 1.344944 2.490574 3.783441 4.219054 3.673708 15 H 2.151795 2.793227 4.240197 4.933255 4.607595 16 H 2.136157 3.489257 4.662848 4.873069 4.036164 17 C 2.490574 1.344944 2.439716 3.673708 4.219053 18 H 3.489257 2.136157 2.693800 4.036165 4.873069 19 H 2.793225 2.151794 3.455859 4.607594 4.933252 6 7 8 9 10 6 C 0.000000 7 H 3.922648 0.000000 8 H 3.393847 2.492705 0.000000 9 H 2.134037 4.305582 2.458657 0.000000 10 H 1.090355 5.012681 4.305582 2.492705 0.000000 11 S 4.104545 4.576831 5.808249 5.808271 4.576873 12 O 4.108139 4.579797 5.412014 5.412038 4.579833 13 O 5.198705 5.575580 7.063152 7.063176 5.575627 14 C 2.439716 4.662496 5.306078 4.571199 2.634411 15 H 3.455859 4.947958 6.017467 5.565091 3.714798 16 H 2.693799 5.614469 5.931747 4.755183 2.426280 17 C 3.783440 2.634412 4.571199 5.306077 4.662496 18 H 4.662849 2.426282 4.755184 5.931747 5.614470 19 H 4.240193 3.714799 5.565090 6.017463 4.947954 11 12 13 14 15 11 S 0.000000 12 O 1.403671 0.000000 13 O 1.406314 2.649997 0.000000 14 C 2.911087 3.706578 3.434449 0.000000 15 H 2.775713 3.903266 2.866003 1.081654 0.000000 16 H 3.564757 4.234126 4.003349 1.081232 1.796605 17 C 2.911108 3.706616 3.434453 2.952261 2.731584 18 H 3.564773 4.234169 4.003344 4.033270 3.758524 19 H 2.775755 3.903317 2.866032 2.731583 2.131103 16 17 18 19 16 H 0.000000 17 C 4.033270 0.000000 18 H 5.114115 1.081232 0.000000 19 H 3.758523 1.081654 1.796606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230199 0.6449222 0.6273123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1997070411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914674861400E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549128 -0.000008529 -0.000799519 2 6 0.000549084 0.000008564 -0.000799465 3 6 0.000248142 -0.000005169 -0.000269259 4 6 -0.000149360 0.000011087 0.000406973 5 6 -0.000149385 -0.000011138 0.000407076 6 6 0.000248132 0.000005180 -0.000269153 7 1 0.000024479 -0.000000808 -0.000032383 8 1 -0.000043063 -0.000002362 0.000074406 9 1 -0.000043073 0.000002357 0.000074425 10 1 0.000024475 0.000000810 -0.000032364 11 16 -0.001401075 0.000000050 0.002359337 12 8 -0.001452175 -0.000000086 0.001436182 13 8 -0.000365088 -0.000000080 0.000660017 14 6 0.000831959 0.000079340 -0.001353201 15 1 0.000072874 0.000021330 -0.000108779 16 1 0.000075153 0.000010789 -0.000146301 17 6 0.000831798 -0.000079240 -0.001352964 18 1 0.000075134 -0.000010773 -0.000146269 19 1 0.000072860 -0.000021321 -0.000108760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359337 RMS 0.000591780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997099 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12913 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744574 -0.744164 -0.752097 2 6 0 0.744580 0.744243 -0.752008 3 6 0 1.874374 1.416297 -0.087602 4 6 0 2.889197 0.728961 0.470568 5 6 0 2.889202 -0.729044 0.470462 6 6 0 1.874379 -1.416306 -0.087799 7 1 0 1.853150 2.506409 -0.079933 8 1 0 3.731745 1.229226 0.946466 9 1 0 3.731758 -1.229372 0.946280 10 1 0 1.853163 -2.506419 -0.080287 11 16 0 -1.932517 -0.000021 0.559068 12 8 0 -1.461924 -0.000120 1.881482 13 8 0 -3.131699 0.000041 -0.175390 14 6 0 -0.231617 -1.475363 -1.318607 15 1 0 -1.061440 -1.062856 -1.876399 16 1 0 -0.244997 -2.556266 -1.300417 17 6 0 -0.231591 1.475517 -1.318456 18 1 0 -0.244962 2.556419 -1.300142 19 1 0 -1.061405 1.063081 -1.876314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488407 0.000000 3 C 2.526973 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468665 2.874789 2.437991 1.458005 0.000000 6 C 1.472931 2.526973 2.832603 2.437991 1.346792 7 H 3.499567 2.187656 1.090345 2.129733 3.441583 8 H 3.962647 3.470328 2.134038 1.089326 2.184326 9 H 3.470328 3.962647 3.393870 2.184327 1.089326 10 H 2.187656 3.499567 3.922780 3.441583 2.129733 11 S 3.072412 3.072409 4.112974 4.877311 4.877325 12 O 3.515391 3.515396 4.124853 4.631899 4.631911 13 O 3.988976 3.988968 5.203293 6.099161 6.099175 14 C 1.344818 2.490110 3.783156 4.218966 3.673863 15 H 2.151118 2.791339 4.238514 4.932179 4.607251 16 H 2.136264 3.489037 4.663038 4.873631 4.037073 17 C 2.490109 1.344818 2.440000 3.673863 4.218965 18 H 3.489037 2.136264 2.694757 4.037074 4.873632 19 H 2.791337 2.151117 3.455872 4.607249 4.932176 6 7 8 9 10 6 C 0.000000 7 H 3.922780 0.000000 8 H 3.393870 2.492751 0.000000 9 H 2.134038 4.305618 2.458599 0.000000 10 H 1.090345 5.012828 4.305617 2.492751 0.000000 11 S 4.112999 4.584952 5.809044 5.809066 4.584994 12 O 4.124872 4.595602 5.418464 5.418487 4.595636 13 O 5.203319 5.580297 7.062317 7.062340 5.580343 14 C 2.440000 4.662089 5.305997 4.571495 2.634923 15 H 3.455872 4.945885 6.016380 5.565069 3.715481 16 H 2.694756 5.614489 5.932362 4.756352 2.427649 17 C 3.783156 2.634924 4.571495 5.305996 4.662089 18 H 4.663038 2.427650 4.756352 5.932363 5.614490 19 H 4.238511 3.715483 5.565068 6.016377 4.945882 11 12 13 14 15 11 S 0.000000 12 O 1.403652 0.000000 13 O 1.406224 2.649316 0.000000 14 C 2.931783 3.732367 3.448802 0.000000 15 H 2.796406 3.925744 2.882560 1.081619 0.000000 16 H 3.583266 4.259023 4.016645 1.081140 1.796833 17 C 2.931801 3.732403 3.448805 2.950879 2.728239 18 H 3.583278 4.259063 4.016638 4.031846 3.754711 19 H 2.796445 3.925792 2.882587 2.728238 2.125937 16 17 18 19 16 H 0.000000 17 C 4.031846 0.000000 18 H 5.112685 1.081140 0.000000 19 H 3.754711 1.081619 1.796833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113179 0.6418981 0.6260969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8915008367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941122362957E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516026 -0.000007262 -0.000750226 2 6 0.000515992 0.000007303 -0.000750184 3 6 0.000237324 -0.000007357 -0.000261531 4 6 -0.000147115 0.000011583 0.000374784 5 6 -0.000147137 -0.000011631 0.000374868 6 6 0.000237311 0.000007371 -0.000261439 7 1 0.000023943 -0.000001073 -0.000031972 8 1 -0.000041888 -0.000002386 0.000068592 9 1 -0.000041896 0.000002380 0.000068608 10 1 0.000023940 0.000001075 -0.000031955 11 16 -0.001246299 0.000000033 0.002157322 12 8 -0.001396726 -0.000000081 0.001340638 13 8 -0.000329631 -0.000000078 0.000615266 14 6 0.000762451 0.000065654 -0.001225924 15 1 0.000067679 0.000017411 -0.000101361 16 1 0.000068028 0.000008716 -0.000129217 17 6 0.000762318 -0.000065554 -0.001225730 18 1 0.000068013 -0.000008702 -0.000129192 19 1 0.000067668 -0.000017402 -0.000101345 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157322 RMS 0.000545163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248455 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.37342 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749912 -0.744174 -0.759934 2 6 0 0.749918 0.744254 -0.759845 3 6 0 1.876737 1.416353 -0.090421 4 6 0 2.887778 0.728981 0.474508 5 6 0 2.887783 -0.729064 0.474403 6 6 0 1.876742 -1.416362 -0.090617 7 1 0 1.856086 2.506475 -0.083999 8 1 0 3.727478 1.229201 0.955455 9 1 0 3.727490 -1.229348 0.955270 10 1 0 1.856098 -2.506485 -0.084351 11 16 0 -1.937301 -0.000021 0.567396 12 8 0 -1.472950 -0.000121 1.892030 13 8 0 -3.134233 0.000041 -0.170621 14 6 0 -0.223763 -1.474751 -1.331292 15 1 0 -1.053198 -1.060554 -1.888345 16 1 0 -0.236725 -2.555620 -1.316052 17 6 0 -0.223738 1.474906 -1.331140 18 1 0 -0.236691 2.555774 -1.315773 19 1 0 -1.053164 1.060780 -1.888258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527026 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438043 1.458045 0.000000 6 C 1.472945 2.527026 2.832715 2.438043 1.346785 7 H 3.499605 2.187647 1.090337 2.129743 3.441646 8 H 3.962659 3.470344 2.134038 1.089323 2.184330 9 H 3.470344 3.962658 3.393889 2.184330 1.089323 10 H 2.187647 3.499605 3.922897 3.441646 2.129743 11 S 3.088152 3.088148 4.121374 4.880723 4.880737 12 O 3.539441 3.539445 4.142090 4.642942 4.642954 13 O 3.998465 3.998457 5.207897 6.100177 6.100191 14 C 1.344706 2.489697 3.782902 4.218890 3.674004 15 H 2.150491 2.789636 4.236994 4.931207 4.606929 16 H 2.136365 3.488839 4.663203 4.874139 4.037894 17 C 2.489696 1.344706 2.440247 3.674003 4.218890 18 H 3.488839 2.136365 2.695617 4.037894 4.874139 19 H 2.789634 2.150490 3.455861 4.606927 4.931204 6 7 8 9 10 6 C 0.000000 7 H 3.922897 0.000000 8 H 3.393889 2.492789 0.000000 9 H 2.134038 4.305648 2.458548 0.000000 10 H 1.090337 5.012961 4.305648 2.492789 0.000000 11 S 4.121399 4.593106 5.809586 5.809608 4.593149 12 O 4.142108 4.611962 5.425205 5.425227 4.611996 13 O 5.207923 5.585070 7.061299 7.061322 5.585116 14 C 2.440247 4.661725 5.305927 4.571760 2.635367 15 H 3.455861 4.944016 6.015399 5.565035 3.716062 16 H 2.695616 5.614501 5.932918 4.757405 2.428870 17 C 3.782901 2.635368 4.571760 5.305927 4.661725 18 H 4.663204 2.428872 4.757406 5.932918 5.614502 19 H 4.236991 3.716063 5.565034 6.015396 4.944014 11 12 13 14 15 11 S 0.000000 12 O 1.403666 0.000000 13 O 1.406170 2.648469 0.000000 14 C 2.952297 3.758298 3.463091 0.000000 15 H 2.817273 3.948663 2.899335 1.081586 0.000000 16 H 3.601447 4.283762 4.029760 1.081055 1.797045 17 C 2.952312 3.758332 3.463093 2.949657 2.725259 18 H 3.601456 4.283799 4.029751 4.030575 3.751312 19 H 2.817309 3.948710 2.899361 2.725258 2.121334 16 17 18 19 16 H 0.000000 17 C 4.030575 0.000000 18 H 5.111394 1.081054 0.000000 19 H 3.751312 1.081586 1.797045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997372 0.6388865 0.6248657 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5839411106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965548463955E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483375 -0.000006374 -0.000700634 2 6 0.000483337 0.000006422 -0.000700591 3 6 0.000225162 -0.000009036 -0.000249878 4 6 -0.000141683 0.000011817 0.000341467 5 6 -0.000141699 -0.000011867 0.000341532 6 6 0.000225148 0.000009054 -0.000249807 7 1 0.000023021 -0.000001284 -0.000030740 8 1 -0.000040187 -0.000002378 0.000062643 9 1 -0.000040192 0.000002372 0.000062650 10 1 0.000023018 0.000001286 -0.000030732 11 16 -0.001123356 -0.000000004 0.001987194 12 8 -0.001336386 -0.000000075 0.001251383 13 8 -0.000294744 -0.000000054 0.000566276 14 6 0.000702383 0.000053936 -0.001115734 15 1 0.000063163 0.000014157 -0.000094724 16 1 0.000062104 0.000007030 -0.000115006 17 6 0.000702289 -0.000053836 -0.001115597 18 1 0.000062095 -0.000007018 -0.000114991 19 1 0.000063152 -0.000014150 -0.000094711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987194 RMS 0.000503947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517424 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61770 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755300 -0.744182 -0.767831 2 6 0 0.755306 0.744263 -0.767742 3 6 0 1.879135 1.416400 -0.093321 4 6 0 2.886332 0.728998 0.478381 5 6 0 2.886336 -0.729082 0.478276 6 6 0 1.879140 -1.416409 -0.093516 7 1 0 1.859102 2.506534 -0.088185 8 1 0 3.723147 1.229178 0.964361 9 1 0 3.723159 -1.229326 0.964178 10 1 0 1.859113 -2.506543 -0.088535 11 16 0 -1.941995 -0.000021 0.575701 12 8 0 -1.484317 -0.000121 1.902694 13 8 0 -3.136671 0.000040 -0.165906 14 6 0 -0.215926 -1.474215 -1.343798 15 1 0 -1.044862 -1.058506 -1.900408 16 1 0 -0.228530 -2.555043 -1.331145 17 6 0 -0.215902 1.474371 -1.343644 18 1 0 -0.228498 2.555198 -1.330864 19 1 0 -1.044829 1.058734 -1.900320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874822 2.468669 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832809 2.438088 1.346777 7 H 3.499636 2.187639 1.090330 2.129749 3.441700 8 H 3.962670 3.470361 2.134039 1.089319 2.184333 9 H 3.470361 3.962670 3.393905 2.184333 1.089319 10 H 2.187639 3.499636 3.922998 3.441700 2.129749 11 S 3.103910 3.103905 4.129755 4.884022 4.884035 12 O 3.563876 3.563880 4.159737 4.654337 4.654348 13 O 4.007945 4.007936 5.212452 6.101069 6.101082 14 C 1.344606 2.489332 3.782675 4.218825 3.674127 15 H 2.149910 2.788102 4.235621 4.930323 4.606623 16 H 2.136460 3.488664 4.663349 4.874595 4.038630 17 C 2.489331 1.344606 2.440461 3.674126 4.218824 18 H 3.488664 2.136460 2.696385 4.038631 4.874595 19 H 2.788100 2.149909 3.455827 4.606622 4.930321 6 7 8 9 10 6 C 0.000000 7 H 3.922997 0.000000 8 H 3.393905 2.492821 0.000000 9 H 2.134039 4.305673 2.458503 0.000000 10 H 1.090330 5.013077 4.305673 2.492821 0.000000 11 S 4.129779 4.601293 5.809975 5.809997 4.601335 12 O 4.159755 4.628754 5.432248 5.432270 4.628787 13 O 5.212478 5.589839 7.060126 7.060148 5.589884 14 C 2.440461 4.661401 5.305867 4.571992 2.635749 15 H 3.455827 4.942334 6.014508 5.564984 3.716553 16 H 2.696384 5.614510 5.933416 4.758348 2.429956 17 C 3.782675 2.635750 4.571992 5.305866 4.661401 18 H 4.663350 2.429958 4.758349 5.933416 5.614510 19 H 4.235619 3.716554 5.564984 6.014505 4.942332 11 12 13 14 15 11 S 0.000000 12 O 1.403701 0.000000 13 O 1.406141 2.647523 0.000000 14 C 2.972715 3.784372 3.477299 0.000000 15 H 2.838372 3.972012 2.916279 1.081556 0.000000 16 H 3.619414 4.308403 4.042711 1.080976 1.797243 17 C 2.972728 3.784404 3.477299 2.948586 2.722614 18 H 3.619421 4.308438 4.042701 4.029453 3.748291 19 H 2.838406 3.972057 2.916304 2.722613 2.117239 16 17 18 19 16 H 0.000000 17 C 4.029453 0.000000 18 H 5.110241 1.080976 0.000000 19 H 3.748291 1.081556 1.797243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882817 0.6358846 0.6236160 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2771071746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000313 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988158309826E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451867 -0.000005761 -0.000652097 2 6 0.000451848 0.000005811 -0.000652070 3 6 0.000212161 -0.000010218 -0.000235765 4 6 -0.000133804 0.000011778 0.000308213 5 6 -0.000133816 -0.000011824 0.000308261 6 6 0.000212151 0.000010233 -0.000235709 7 1 0.000021828 -0.000001427 -0.000028971 8 1 -0.000038096 -0.000002340 0.000056765 9 1 -0.000038101 0.000002334 0.000056775 10 1 0.000021825 0.000001429 -0.000028961 11 16 -0.001025965 -0.000000008 0.001843195 12 8 -0.001274090 -0.000000069 0.001168854 13 8 -0.000261093 -0.000000056 0.000515640 14 6 0.000650301 0.000044267 -0.001020178 15 1 0.000059258 0.000011501 -0.000088814 16 1 0.000057130 0.000005684 -0.000103144 17 6 0.000650224 -0.000044171 -0.001020061 18 1 0.000057120 -0.000005673 -0.000103127 19 1 0.000059252 -0.000011492 -0.000088807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843195 RMS 0.000467424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771743 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.86199 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760721 -0.744188 -0.775748 2 6 0 0.760726 0.744269 -0.775658 3 6 0 1.881552 1.416440 -0.096263 4 6 0 2.884885 0.729013 0.482146 5 6 0 2.884890 -0.729098 0.482041 6 6 0 1.881557 -1.416448 -0.096458 7 1 0 1.862156 2.506584 -0.092409 8 1 0 3.718807 1.229157 0.973102 9 1 0 3.718818 -1.229306 0.972921 10 1 0 1.862167 -2.506593 -0.092758 11 16 0 -1.946647 -0.000021 0.584019 12 8 0 -1.495975 -0.000122 1.913459 13 8 0 -3.138992 0.000040 -0.161304 14 6 0 -0.208089 -1.473747 -1.356154 15 1 0 -1.036413 -1.056685 -1.912606 16 1 0 -0.220377 -2.554531 -1.345789 17 6 0 -0.208065 1.473905 -1.355999 18 1 0 -0.220345 2.554687 -1.345506 19 1 0 -1.036381 1.056914 -1.912517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527108 1.472971 0.000000 4 C 2.874837 2.468674 1.346770 0.000000 5 C 2.468675 2.874837 2.438125 1.458111 0.000000 6 C 1.472971 2.527108 2.832888 2.438125 1.346770 7 H 3.499661 2.187631 1.090323 2.129752 3.441746 8 H 3.962681 3.470377 2.134038 1.089315 2.184335 9 H 3.470377 3.962680 3.393917 2.184335 1.089315 10 H 2.187631 3.499661 3.923082 3.441746 2.129752 11 S 3.119710 3.119705 4.138146 4.887286 4.887299 12 O 3.588613 3.588616 4.177718 4.666072 4.666084 13 O 4.017360 4.017351 5.216924 6.101846 6.101860 14 C 1.344515 2.489011 3.782474 4.218766 3.674232 15 H 2.149370 2.786718 4.234380 4.929516 4.606329 16 H 2.136549 3.488509 4.663479 4.875003 4.039288 17 C 2.489011 1.344515 2.440643 3.674232 4.218766 18 H 3.488509 2.136549 2.697071 4.039289 4.875004 19 H 2.786716 2.149370 3.455774 4.606328 4.929514 6 7 8 9 10 6 C 0.000000 7 H 3.923082 0.000000 8 H 3.393917 2.492847 0.000000 9 H 2.134038 4.305694 2.458463 0.000000 10 H 1.090323 5.013177 4.305693 2.492847 0.000000 11 S 4.138171 4.609512 5.810303 5.810325 4.609554 12 O 4.177735 4.645872 5.439609 5.439630 4.645904 13 O 5.216950 5.594550 7.058825 7.058847 5.594596 14 C 2.440643 4.661116 5.305812 4.572192 2.636076 15 H 3.455774 4.940820 6.013693 5.564916 3.716968 16 H 2.697070 5.614516 5.933862 4.759190 2.430920 17 C 3.782474 2.636077 4.572192 5.305811 4.661116 18 H 4.663479 2.430922 4.759191 5.933862 5.614516 19 H 4.234378 3.716969 5.564915 6.013690 4.940818 11 12 13 14 15 11 S 0.000000 12 O 1.403750 0.000000 13 O 1.406128 2.646535 0.000000 14 C 2.993113 3.810590 3.491406 0.000000 15 H 2.859756 3.995785 2.933354 1.081527 0.000000 16 H 3.637264 4.332996 4.055509 1.080903 1.797426 17 C 2.993125 3.810620 3.491405 2.947653 2.720268 18 H 3.637268 4.333029 4.055498 4.028468 3.745608 19 H 2.859788 3.995829 2.933378 2.720267 2.113598 16 17 18 19 16 H 0.000000 17 C 4.028468 0.000000 18 H 5.109218 1.080903 0.000000 19 H 3.745608 1.081528 1.797426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769554 0.6328894 0.6223449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9710426319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100913745783E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422007 -0.000005385 -0.000605702 2 6 0.000422002 0.000005432 -0.000605696 3 6 0.000198903 -0.000010956 -0.000220492 4 6 -0.000124261 0.000011509 0.000276028 5 6 -0.000124276 -0.000011547 0.000276075 6 6 0.000198894 0.000010970 -0.000220441 7 1 0.000020463 -0.000001502 -0.000026897 8 1 -0.000035750 -0.000002276 0.000051131 9 1 -0.000035757 0.000002272 0.000051143 10 1 0.000020460 0.000001504 -0.000026883 11 16 -0.000948592 0.000000002 0.001720338 12 8 -0.001212358 -0.000000069 0.001093151 13 8 -0.000229193 -0.000000067 0.000465621 14 6 0.000604981 0.000036463 -0.000937039 15 1 0.000055888 0.000009345 -0.000083544 16 1 0.000052905 0.000004621 -0.000093175 17 6 0.000604905 -0.000036372 -0.000936925 18 1 0.000052896 -0.000004610 -0.000093159 19 1 0.000055883 -0.000009335 -0.000083535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720338 RMS 0.000435034 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993399 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.10628 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766160 -0.744192 -0.783649 2 6 0 0.766165 0.744274 -0.783559 3 6 0 1.883977 1.416473 -0.099218 4 6 0 2.883464 0.729027 0.485770 5 6 0 2.883468 -0.729112 0.485667 6 6 0 1.883981 -1.416481 -0.099412 7 1 0 1.865214 2.506625 -0.096604 8 1 0 3.714503 1.229139 0.981615 9 1 0 3.714513 -1.229289 0.981435 10 1 0 1.865225 -2.506634 -0.096951 11 16 0 -1.951296 -0.000021 0.592379 12 8 0 -1.507887 -0.000123 1.924315 13 8 0 -3.141182 0.000039 -0.156857 14 6 0 -0.200237 -1.473342 -1.368386 15 1 0 -1.027837 -1.055064 -1.924951 16 1 0 -0.212237 -2.554079 -1.360059 17 6 0 -0.200214 1.473501 -1.368229 18 1 0 -0.212207 2.554236 -1.359774 19 1 0 -1.027806 1.055294 -1.924861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472983 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472983 2.527139 2.832953 2.438156 1.346762 7 H 3.499681 2.187624 1.090317 2.129753 3.441784 8 H 3.962691 3.470393 2.134038 1.089311 2.184336 9 H 3.470393 3.962690 3.393925 2.184336 1.089311 10 H 2.187624 3.499681 3.923152 3.441784 2.129753 11 S 3.135572 3.135566 4.146574 4.890581 4.890594 12 O 3.613585 3.613588 4.195970 4.678144 4.678155 13 O 4.026670 4.026661 5.221286 6.102520 6.102533 14 C 1.344433 2.488730 3.782296 4.218713 3.674320 15 H 2.148869 2.785468 4.233256 4.928776 4.606043 16 H 2.136632 3.488374 4.663594 4.875370 4.039876 17 C 2.488729 1.344433 2.440798 3.674320 4.218712 18 H 3.488374 2.136632 2.697683 4.039876 4.875370 19 H 2.785467 2.148868 3.455706 4.606042 4.928774 6 7 8 9 10 6 C 0.000000 7 H 3.923152 0.000000 8 H 3.393925 2.492869 0.000000 9 H 2.134038 4.305709 2.458427 0.000000 10 H 1.090317 5.013259 4.305709 2.492869 0.000000 11 S 4.146599 4.617762 5.810647 5.810668 4.617805 12 O 4.195987 4.663229 5.447304 5.447323 4.663260 13 O 5.221312 5.599162 7.057423 7.057444 5.599206 14 C 2.440798 4.660865 5.305760 4.572362 2.636356 15 H 3.455706 4.939457 6.012944 5.564829 3.717317 16 H 2.697682 5.614521 5.934261 4.759940 2.431777 17 C 3.782296 2.636356 4.572361 5.305760 4.660865 18 H 4.663594 2.431778 4.759940 5.934261 5.614522 19 H 4.233254 3.717318 5.564828 6.012942 4.939455 11 12 13 14 15 11 S 0.000000 12 O 1.403804 0.000000 13 O 1.406123 2.645549 0.000000 14 C 3.013550 3.836952 3.505398 0.000000 15 H 2.881465 4.019975 2.950530 1.081501 0.000000 16 H 3.655072 4.357581 4.068161 1.080835 1.797596 17 C 3.013559 3.836981 3.505396 2.946843 2.718187 18 H 3.655073 4.357611 4.068148 4.027606 3.743224 19 H 2.881496 4.020017 2.950552 2.718186 2.110358 16 17 18 19 16 H 0.000000 17 C 4.027606 0.000000 18 H 5.108315 1.080835 0.000000 19 H 3.743224 1.081501 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657632 0.6298980 0.6210498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6657812152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102865586477E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.35D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394154 -0.000005163 -0.000562211 2 6 0.000394142 0.000005211 -0.000562194 3 6 0.000185902 -0.000011324 -0.000205145 4 6 -0.000113798 0.000011059 0.000245727 5 6 -0.000113811 -0.000011095 0.000245769 6 6 0.000185886 0.000011341 -0.000205094 7 1 0.000019029 -0.000001518 -0.000024708 8 1 -0.000033273 -0.000002193 0.000045860 9 1 -0.000033279 0.000002189 0.000045867 10 1 0.000019026 0.000001519 -0.000024699 11 16 -0.000886451 0.000000000 0.001614380 12 8 -0.001153146 -0.000000067 0.001024288 13 8 -0.000199565 -0.000000065 0.000417991 14 6 0.000565383 0.000030238 -0.000864435 15 1 0.000052968 0.000007599 -0.000078813 16 1 0.000049277 0.000003781 -0.000084723 17 6 0.000565322 -0.000030150 -0.000864345 18 1 0.000049271 -0.000003772 -0.000084712 19 1 0.000052962 -0.000007591 -0.000078804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614380 RMS 0.000406310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004167579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.35057 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771605 -0.744194 -0.791511 2 6 0 0.771610 0.744277 -0.791420 3 6 0 1.886400 1.416499 -0.102163 4 6 0 2.882089 0.729039 0.489231 5 6 0 2.882094 -0.729124 0.489129 6 6 0 1.886404 -1.416507 -0.102356 7 1 0 1.868252 2.506659 -0.100722 8 1 0 3.710273 1.229122 0.989850 9 1 0 3.710283 -1.229273 0.989671 10 1 0 1.868262 -2.506667 -0.101068 11 16 0 -1.955974 -0.000021 0.600797 12 8 0 -1.520024 -0.000124 1.935251 13 8 0 -3.143230 0.000038 -0.152596 14 6 0 -0.192362 -1.472991 -1.380510 15 1 0 -1.019124 -1.053620 -1.937449 16 1 0 -0.204092 -2.553680 -1.374009 17 6 0 -0.192340 1.473151 -1.380352 18 1 0 -0.204063 2.553839 -1.373723 19 1 0 -1.019094 1.053852 -1.937358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527164 1.472995 0.000000 4 C 2.874867 2.468689 1.346755 0.000000 5 C 2.468689 2.874866 2.438182 1.458162 0.000000 6 C 1.472995 2.527164 2.833005 2.438182 1.346755 7 H 3.499695 2.187619 1.090312 2.129752 3.441815 8 H 3.962699 3.470408 2.134037 1.089307 2.184337 9 H 3.470409 3.962699 3.393930 2.184337 1.089307 10 H 2.187619 3.499695 3.923208 3.441815 2.129752 11 S 3.151508 3.151502 4.155059 4.893958 4.893971 12 O 3.638741 3.638744 4.214451 4.690549 4.690560 13 O 4.035843 4.035834 5.225521 6.103102 6.103115 14 C 1.344358 2.488483 3.782139 4.218663 3.674393 15 H 2.148402 2.784339 4.232237 4.928095 4.605766 16 H 2.136710 3.488255 4.663697 4.875697 4.040400 17 C 2.488483 1.344358 2.440929 3.674393 4.218663 18 H 3.488255 2.136710 2.698229 4.040400 4.875697 19 H 2.784338 2.148402 3.455625 4.605765 4.928093 6 7 8 9 10 6 C 0.000000 7 H 3.923208 0.000000 8 H 3.393930 2.492888 0.000000 9 H 2.134037 4.305720 2.458395 0.000000 10 H 1.090312 5.013326 4.305719 2.492888 0.000000 11 S 4.155084 4.626043 5.811067 5.811088 4.626086 12 O 4.214468 4.680765 5.455349 5.455368 4.680795 13 O 5.225546 5.603640 7.055942 7.055963 5.603684 14 C 2.440929 4.660644 5.305712 4.572504 2.636594 15 H 3.455625 4.938228 6.012253 5.564726 3.717612 16 H 2.698229 5.614526 5.934616 4.760606 2.432538 17 C 3.782138 2.636594 4.572504 5.305711 4.660644 18 H 4.663697 2.432539 4.760607 5.934616 5.614526 19 H 4.232236 3.717612 5.564725 6.012251 4.938226 11 12 13 14 15 11 S 0.000000 12 O 1.403859 0.000000 13 O 1.406122 2.644599 0.000000 14 C 3.034064 3.863457 3.519263 0.000000 15 H 2.903525 4.044573 2.967781 1.081475 0.000000 16 H 3.672890 4.382184 4.080668 1.080772 1.797754 17 C 3.034072 3.863484 3.519261 2.946143 2.716340 18 H 3.672890 4.382213 4.080655 4.026853 3.741106 19 H 2.903554 4.044613 2.967802 2.716340 2.107473 16 17 18 19 16 H 0.000000 17 C 4.026853 0.000000 18 H 5.107519 1.080772 0.000000 19 H 3.741106 1.081475 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6547112 0.6269082 0.6197284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3613631883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104687001786E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368545 -0.000005057 -0.000522149 2 6 0.000368535 0.000005105 -0.000522137 3 6 0.000173518 -0.000011413 -0.000190406 4 6 -0.000103001 0.000010481 0.000217792 5 6 -0.000103013 -0.000010512 0.000217828 6 6 0.000173502 0.000011428 -0.000190362 7 1 0.000017608 -0.000001489 -0.000022558 8 1 -0.000030783 -0.000002095 0.000041038 9 1 -0.000030788 0.000002091 0.000041043 10 1 0.000017604 0.000001491 -0.000022550 11 16 -0.000835746 -0.000000006 0.001522007 12 8 -0.001097833 -0.000000064 0.000962011 13 8 -0.000172501 -0.000000062 0.000374026 14 6 0.000530637 0.000025305 -0.000800788 15 1 0.000050430 0.000006184 -0.000074539 16 1 0.000046139 0.000003115 -0.000077509 17 6 0.000530589 -0.000025220 -0.000800715 18 1 0.000046134 -0.000003107 -0.000077500 19 1 0.000050425 -0.000006176 -0.000074533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522007 RMS 0.000380854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004296251 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.59486 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777051 -0.744195 -0.799314 2 6 0 0.777055 0.744279 -0.799223 3 6 0 1.888815 1.416519 -0.105084 4 6 0 2.880778 0.729049 0.492513 5 6 0 2.880782 -0.729135 0.492411 6 6 0 1.888819 -1.416527 -0.105276 7 1 0 1.871251 2.506685 -0.104732 8 1 0 3.706145 1.229106 0.997777 9 1 0 3.706155 -1.229258 0.997599 10 1 0 1.871261 -2.506692 -0.105077 11 16 0 -1.960698 -0.000021 0.609286 12 8 0 -1.532369 -0.000124 1.946260 13 8 0 -3.145130 0.000038 -0.148538 14 6 0 -0.184457 -1.472688 -1.392537 15 1 0 -1.010268 -1.052334 -1.950099 16 1 0 -0.195932 -2.553329 -1.387682 17 6 0 -0.184436 1.472850 -1.392378 18 1 0 -0.195903 2.553490 -1.387394 19 1 0 -1.010239 1.052568 -1.950007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438202 1.458184 0.000000 6 C 1.473006 2.527185 2.833046 2.438202 1.346747 7 H 3.499705 2.187615 1.090307 2.129750 3.441840 8 H 3.962707 3.470423 2.134037 1.089302 2.184337 9 H 3.470423 3.962707 3.393932 2.184337 1.089302 10 H 2.187614 3.499705 3.923251 3.441840 2.129750 11 S 3.167525 3.167519 4.163612 4.897456 4.897469 12 O 3.664046 3.664049 4.233130 4.703290 4.703301 13 O 4.044860 4.044851 5.229619 6.103603 6.103616 14 C 1.344289 2.488266 3.781999 4.218617 3.674451 15 H 2.147968 2.783318 4.231313 4.927467 4.605496 16 H 2.136782 3.488152 4.663789 4.875990 4.040867 17 C 2.488266 1.344289 2.441039 3.674451 4.218617 18 H 3.488152 2.136782 2.698717 4.040867 4.875991 19 H 2.783317 2.147968 3.455534 4.605495 4.927465 6 7 8 9 10 6 C 0.000000 7 H 3.923251 0.000000 8 H 3.393932 2.492904 0.000000 9 H 2.134037 4.305726 2.458364 0.000000 10 H 1.090307 5.013377 4.305726 2.492904 0.000000 11 S 4.163637 4.634354 5.811609 5.811630 4.634396 12 O 4.233146 4.698435 5.463759 5.463777 4.698464 13 O 5.229643 5.607965 7.054404 7.054424 5.608008 14 C 2.441039 4.660449 5.305665 4.572622 2.636796 15 H 3.455534 4.937120 6.011614 5.564610 3.717859 16 H 2.698716 5.614530 5.934933 4.761199 2.433215 17 C 3.781999 2.636796 4.572622 5.305665 4.660449 18 H 4.663789 2.433216 4.761199 5.934934 5.614530 19 H 4.231312 3.717859 5.564609 6.011612 4.937118 11 12 13 14 15 11 S 0.000000 12 O 1.403911 0.000000 13 O 1.406120 2.643705 0.000000 14 C 3.054681 3.890100 3.532993 0.000000 15 H 2.925941 4.069564 2.985087 1.081452 0.000000 16 H 3.690754 4.406823 4.093034 1.080712 1.797899 17 C 3.054688 3.890126 3.532991 2.945538 2.714702 18 H 3.690752 4.406850 4.093020 4.026198 3.739224 19 H 2.925969 4.069603 2.985107 2.714702 2.104902 16 17 18 19 16 H 0.000000 17 C 4.026198 0.000000 18 H 5.106819 1.080712 0.000000 19 H 3.739224 1.081452 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6438066 0.6239183 0.6183785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0578454962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106392372737E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345290 -0.000005024 -0.000485772 2 6 0.000345284 0.000005070 -0.000485762 3 6 0.000162046 -0.000011293 -0.000176780 4 6 -0.000092367 0.000009819 0.000192519 5 6 -0.000092378 -0.000009847 0.000192549 6 6 0.000162032 0.000011309 -0.000176740 7 1 0.000016255 -0.000001432 -0.000020537 8 1 -0.000028370 -0.000001989 0.000036704 9 1 -0.000028373 0.000001986 0.000036710 10 1 0.000016252 0.000001434 -0.000020530 11 16 -0.000793529 -0.000000008 0.001440639 12 8 -0.001047229 -0.000000062 0.000905962 13 8 -0.000148162 -0.000000059 0.000334492 14 6 0.000500042 0.000021403 -0.000744806 15 1 0.000048207 0.000005038 -0.000070652 16 1 0.000043398 0.000002588 -0.000071306 17 6 0.000500005 -0.000021322 -0.000744747 18 1 0.000043394 -0.000002580 -0.000071299 19 1 0.000048203 -0.000005030 -0.000070645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440639 RMS 0.000358314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382956 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83915 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782491 -0.744194 -0.807047 2 6 0 0.782495 0.744279 -0.806956 3 6 0 1.891222 1.416535 -0.107972 4 6 0 2.879542 0.729058 0.495608 5 6 0 2.879546 -0.729144 0.495506 6 6 0 1.891226 -1.416542 -0.108164 7 1 0 1.874202 2.506704 -0.108618 8 1 0 3.702141 1.229092 1.005379 9 1 0 3.702150 -1.229245 1.005202 10 1 0 1.874211 -2.506711 -0.108962 11 16 0 -1.965483 -0.000021 0.617848 12 8 0 -1.544910 -0.000125 1.957331 13 8 0 -3.146882 0.000037 -0.144687 14 6 0 -0.176521 -1.472428 -1.404473 15 1 0 -1.001272 -1.051188 -1.962893 16 1 0 -0.187749 -2.553021 -1.401106 17 6 0 -0.176501 1.472590 -1.404313 18 1 0 -0.187722 2.553183 -1.400816 19 1 0 -1.001243 1.051423 -1.962799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833077 2.438219 1.346740 7 H 3.499711 2.187611 1.090302 2.129747 3.441860 8 H 3.962714 3.470437 2.134037 1.089297 2.184336 9 H 3.470437 3.962714 3.393931 2.184336 1.089297 10 H 2.187611 3.499711 3.923283 3.441860 2.129747 11 S 3.183626 3.183619 4.172243 4.901098 4.901111 12 O 3.689474 3.689476 4.251988 4.716367 4.716377 13 O 4.053711 4.053702 5.233575 6.104035 6.104047 14 C 1.344227 2.488077 3.781875 4.218574 3.674498 15 H 2.147565 2.782394 4.230474 4.926888 4.605234 16 H 2.136849 3.488061 4.663871 4.876253 4.041282 17 C 2.488077 1.344226 2.441130 3.674498 4.218574 18 H 3.488061 2.136849 2.699152 4.041282 4.876253 19 H 2.782393 2.147564 3.455437 4.605234 4.926886 6 7 8 9 10 6 C 0.000000 7 H 3.923283 0.000000 8 H 3.393931 2.492918 0.000000 9 H 2.134037 4.305729 2.458337 0.000000 10 H 1.090302 5.013415 4.305729 2.492918 0.000000 11 S 4.172269 4.642693 5.812302 5.812323 4.642736 12 O 4.252004 4.716213 5.472543 5.472561 4.716241 13 O 5.233599 5.612127 7.052825 7.052845 5.612169 14 C 2.441130 4.660278 5.305621 4.572720 2.636967 15 H 3.455437 4.936120 6.011024 5.564483 3.718066 16 H 2.699152 5.614533 5.935216 4.761725 2.433817 17 C 3.781875 2.636967 4.572719 5.305620 4.660278 18 H 4.663871 2.433817 4.761725 5.935216 5.614534 19 H 4.230473 3.718066 5.564483 6.011022 4.936119 11 12 13 14 15 11 S 0.000000 12 O 1.403958 0.000000 13 O 1.406117 2.642876 0.000000 14 C 3.075409 3.916872 3.546583 0.000000 15 H 2.948707 4.094927 3.002430 1.081429 0.000000 16 H 3.708681 4.431507 4.105260 1.080657 1.798033 17 C 3.075414 3.916897 3.546581 2.945018 2.713249 18 H 3.708677 4.431534 4.105246 4.025628 3.737551 19 H 2.948733 4.094966 3.002450 2.713248 2.102611 16 17 18 19 16 H 0.000000 17 C 4.025628 0.000000 18 H 5.106204 1.080657 0.000000 19 H 3.737551 1.081429 1.798034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330571 0.6209276 0.6169986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7553049061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107994816511E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324393 -0.000005036 -0.000453110 2 6 0.000324390 0.000005081 -0.000453104 3 6 0.000151659 -0.000011037 -0.000164514 4 6 -0.000082264 0.000009140 0.000170011 5 6 -0.000082274 -0.000009165 0.000170037 6 6 0.000151645 0.000011052 -0.000164481 7 1 0.000015014 -0.000001358 -0.000018711 8 1 -0.000026092 -0.000001881 0.000032860 9 1 -0.000026095 0.000001878 0.000032865 10 1 0.000015012 0.000001360 -0.000018706 11 16 -0.000757604 -0.000000006 0.001368404 12 8 -0.001001664 -0.000000062 0.000855622 13 8 -0.000126559 -0.000000058 0.000299699 14 6 0.000472995 0.000018333 -0.000695448 15 1 0.000046254 0.000004105 -0.000067088 16 1 0.000040988 0.000002164 -0.000065929 17 6 0.000472966 -0.000018253 -0.000695401 18 1 0.000040985 -0.000002156 -0.000065923 19 1 0.000046250 -0.000004097 -0.000067083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368404 RMS 0.000338369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004439210 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08344 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787923 -0.744193 -0.814704 2 6 0 0.787928 0.744278 -0.814613 3 6 0 1.893619 1.416546 -0.110825 4 6 0 2.878388 0.729066 0.498515 5 6 0 2.878391 -0.729153 0.498413 6 6 0 1.893623 -1.416553 -0.111016 7 1 0 1.877101 2.506717 -0.112375 8 1 0 3.698270 1.229079 1.012653 9 1 0 3.698279 -1.229233 1.012478 10 1 0 1.877110 -2.506724 -0.112717 11 16 0 -1.970332 -0.000021 0.626480 12 8 0 -1.557641 -0.000126 1.968457 13 8 0 -3.148490 0.000036 -0.141040 14 6 0 -0.168555 -1.472203 -1.416318 15 1 0 -0.992140 -1.050167 -1.975815 16 1 0 -0.179545 -2.552750 -1.414300 17 6 0 -0.168535 1.472367 -1.416158 18 1 0 -0.179518 2.552914 -1.414009 19 1 0 -0.992112 1.050403 -1.975721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438231 1.458219 0.000000 6 C 1.473030 2.527212 2.833100 2.438232 1.346734 7 H 3.499713 2.187609 1.090297 2.129743 3.441875 8 H 3.962720 3.470451 2.134037 1.089292 2.184334 9 H 3.470451 3.962720 3.393929 2.184334 1.089292 10 H 2.187609 3.499713 3.923306 3.441875 2.129743 11 S 3.199808 3.199801 4.180957 4.904898 4.904911 12 O 3.715009 3.715011 4.271015 4.729778 4.729787 13 O 4.062395 4.062386 5.237393 6.104406 6.104418 14 C 1.344169 2.487910 3.781765 4.218535 3.674535 15 H 2.147190 2.781558 4.229713 4.926354 4.604983 16 H 2.136911 3.487982 4.663944 4.876488 4.041652 17 C 2.487910 1.344169 2.441207 3.674535 4.218534 18 H 3.487982 2.136912 2.699541 4.041653 4.876488 19 H 2.781557 2.147190 3.455335 4.604983 4.926353 6 7 8 9 10 6 C 0.000000 7 H 3.923306 0.000000 8 H 3.393929 2.492931 0.000000 9 H 2.134037 4.305729 2.458311 0.000000 10 H 1.090297 5.013442 4.305729 2.492931 0.000000 11 S 4.180982 4.651063 5.813163 5.813183 4.651105 12 O 4.271030 4.734087 5.481706 5.481723 4.734114 13 O 5.237417 5.616124 7.051219 7.051238 5.616165 14 C 2.441207 4.660127 5.305579 4.572799 2.637111 15 H 3.455336 4.935219 6.010479 5.564350 3.718238 16 H 2.699540 5.614536 5.935468 4.762192 2.434351 17 C 3.781765 2.637112 4.572799 5.305578 4.660127 18 H 4.663944 2.434352 4.762192 5.935468 5.614536 19 H 4.229712 3.718238 5.564350 6.010477 4.935217 11 12 13 14 15 11 S 0.000000 12 O 1.403999 0.000000 13 O 1.406110 2.642117 0.000000 14 C 3.096247 3.943764 3.560033 0.000000 15 H 2.971802 4.120638 3.019797 1.081408 0.000000 16 H 3.726677 4.456240 4.117346 1.080605 1.798157 17 C 3.096251 3.943788 3.560031 2.944570 2.711958 18 H 3.726672 4.456266 4.117333 4.025132 3.736063 19 H 2.971827 4.120676 3.019816 2.711958 2.100570 16 17 18 19 16 H 0.000000 17 C 4.025133 0.000000 18 H 5.105664 1.080605 0.000000 19 H 3.736063 1.081408 1.798157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224705 0.6179358 0.6155874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4538331356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109506166834E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305772 -0.000005073 -0.000424038 2 6 0.000305770 0.000005117 -0.000424033 3 6 0.000142418 -0.000010700 -0.000153697 4 6 -0.000072927 0.000008477 0.000150201 5 6 -0.000072936 -0.000008500 0.000150224 6 6 0.000142404 0.000010715 -0.000153668 7 1 0.000013903 -0.000001280 -0.000017101 8 1 -0.000023993 -0.000001775 0.000029490 9 1 -0.000023996 0.000001772 0.000029494 10 1 0.000013901 0.000001281 -0.000017097 11 16 -0.000726409 -0.000000005 0.001303863 12 8 -0.000961064 -0.000000062 0.000810458 13 8 -0.000107578 -0.000000057 0.000269593 14 6 0.000449006 0.000015915 -0.000651817 15 1 0.000044522 0.000003346 -0.000063806 16 1 0.000038852 0.000001824 -0.000061245 17 6 0.000448984 -0.000015839 -0.000651779 18 1 0.000038850 -0.000001816 -0.000061241 19 1 0.000044520 -0.000003338 -0.000063801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303863 RMS 0.000320717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004477767 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32773 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793348 -0.744189 -0.822283 2 6 0 0.793352 0.744275 -0.822193 3 6 0 1.896009 1.416554 -0.113644 4 6 0 2.877319 0.729073 0.501237 5 6 0 2.877322 -0.729160 0.501136 6 6 0 1.896013 -1.416560 -0.113835 7 1 0 1.879950 2.506726 -0.116007 8 1 0 3.694538 1.229066 1.019607 9 1 0 3.694546 -1.229221 1.019432 10 1 0 1.879958 -2.506732 -0.116349 11 16 0 -1.975245 -0.000021 0.635179 12 8 0 -1.570556 -0.000127 1.979629 13 8 0 -3.149960 0.000035 -0.137586 14 6 0 -0.160562 -1.472010 -1.428074 15 1 0 -0.982881 -1.049255 -1.988850 16 1 0 -0.171321 -2.552512 -1.427278 17 6 0 -0.160541 1.472175 -1.427913 18 1 0 -0.171295 2.552677 -1.426986 19 1 0 -0.982854 1.049493 -1.988755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527220 2.833114 2.438241 1.346728 7 H 3.499711 2.187607 1.090293 2.129738 3.441886 8 H 3.962726 3.470465 2.134037 1.089287 2.184332 9 H 3.470465 3.962726 3.393924 2.184332 1.089287 10 H 2.187607 3.499711 3.923320 3.441886 2.129738 11 S 3.216068 3.216060 4.189753 4.908859 4.908872 12 O 3.740639 3.740642 4.290204 4.743518 4.743528 13 O 4.070917 4.070908 5.241079 6.104727 6.104738 14 C 1.344116 2.487763 3.781668 4.218498 3.674563 15 H 2.146843 2.780800 4.229021 4.925864 4.604744 16 H 2.136969 3.487912 4.664008 4.876698 4.041982 17 C 2.487763 1.344116 2.441270 3.674563 4.218498 18 H 3.487912 2.136969 2.699887 4.041983 4.876698 19 H 2.780799 2.146842 3.455232 4.604743 4.925863 6 7 8 9 10 6 C 0.000000 7 H 3.923320 0.000000 8 H 3.393924 2.492942 0.000000 9 H 2.134037 4.305727 2.458287 0.000000 10 H 1.090293 5.013458 4.305727 2.492942 0.000000 11 S 4.189779 4.659463 5.814196 5.814217 4.659505 12 O 4.290219 4.752052 5.491245 5.491262 4.752078 13 O 5.241102 5.619961 7.049593 7.049612 5.620002 14 C 2.441270 4.659994 5.305539 4.572865 2.637232 15 H 3.455232 4.934404 6.009976 5.564214 3.718380 16 H 2.699887 5.614538 5.935693 4.762607 2.434827 17 C 3.781668 2.637233 4.572864 5.305539 4.659994 18 H 4.664009 2.434827 4.762607 5.935693 5.614538 19 H 4.229021 3.718381 5.564214 6.009975 4.934403 11 12 13 14 15 11 S 0.000000 12 O 1.404036 0.000000 13 O 1.406101 2.641423 0.000000 14 C 3.117185 3.970763 3.573343 0.000000 15 H 2.995197 4.146668 3.037173 1.081389 0.000000 16 H 3.744741 4.481020 4.129297 1.080556 1.798270 17 C 3.117188 3.970787 3.573341 2.944186 2.710813 18 H 3.744734 4.481045 4.129284 4.024702 3.734740 19 H 2.995221 4.146705 3.037193 2.710813 2.098748 16 17 18 19 16 H 0.000000 17 C 4.024702 0.000000 18 H 5.105189 1.080556 0.000000 19 H 3.734740 1.081389 1.798270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120539 0.6149431 0.6141444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1535326808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110936958456E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289269 -0.000005111 -0.000398298 2 6 0.000289259 0.000005155 -0.000398284 3 6 0.000134313 -0.000010324 -0.000144295 4 6 -0.000064489 0.000007860 0.000132924 5 6 -0.000064495 -0.000007883 0.000132941 6 6 0.000134303 0.000010340 -0.000144277 7 1 0.000012926 -0.000001202 -0.000015704 8 1 -0.000022102 -0.000001676 0.000026557 9 1 -0.000022103 0.000001672 0.000026556 10 1 0.000012926 0.000001204 -0.000015705 11 16 -0.000698833 -0.000000015 0.001245916 12 8 -0.000925094 -0.000000062 0.000769890 13 8 -0.000091009 -0.000000044 0.000243881 14 6 0.000427651 0.000014016 -0.000613153 15 1 0.000042971 0.000002727 -0.000060768 16 1 0.000036947 0.000001549 -0.000057140 17 6 0.000427643 -0.000013943 -0.000613137 18 1 0.000036945 -0.000001543 -0.000057138 19 1 0.000042971 -0.000002721 -0.000060767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245916 RMS 0.000305073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004510616 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57202 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798766 -0.744185 -0.829786 2 6 0 0.798770 0.744272 -0.829695 3 6 0 1.898395 1.416558 -0.116433 4 6 0 2.876335 0.729079 0.503784 5 6 0 2.876338 -0.729167 0.503683 6 6 0 1.898398 -1.416564 -0.116624 7 1 0 1.882753 2.506730 -0.119526 8 1 0 3.690942 1.229055 1.026254 9 1 0 3.690950 -1.229211 1.026080 10 1 0 1.882761 -2.506736 -0.119867 11 16 0 -1.980221 -0.000021 0.643937 12 8 0 -1.583654 -0.000128 1.990838 13 8 0 -3.151300 0.000035 -0.134308 14 6 0 -0.152544 -1.471844 -1.439738 15 1 0 -0.973507 -1.048441 -2.001975 16 1 0 -0.163082 -2.552303 -1.440051 17 6 0 -0.152524 1.472011 -1.439577 18 1 0 -0.163056 2.552469 -1.439759 19 1 0 -0.973479 1.048680 -2.001880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458246 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 H 3.499707 2.187606 1.090289 2.129733 3.441893 8 H 3.962732 3.470478 2.134038 1.089282 2.184329 9 H 3.470479 3.962732 3.393918 2.184329 1.089282 10 H 2.187606 3.499707 3.923326 3.441893 2.129733 11 S 3.232399 3.232391 4.198632 4.912979 4.912992 12 O 3.766360 3.766362 4.309553 4.757580 4.757590 13 O 4.079286 4.079277 5.244642 6.105002 6.105013 14 C 1.344068 2.487633 3.781580 4.218465 3.674586 15 H 2.146520 2.780112 4.228393 4.925413 4.604516 16 H 2.137022 3.487850 4.664065 4.876886 4.042277 17 C 2.487633 1.344068 2.441322 3.674586 4.218465 18 H 3.487850 2.137022 2.700197 4.042277 4.876886 19 H 2.780112 2.146520 3.455127 4.604516 4.925412 6 7 8 9 10 6 C 0.000000 7 H 3.923326 0.000000 8 H 3.393918 2.492953 0.000000 9 H 2.134038 4.305722 2.458265 0.000000 10 H 1.090289 5.013466 4.305722 2.492953 0.000000 11 S 4.198658 4.667895 5.815400 5.815421 4.667938 12 O 4.309568 4.770110 5.501152 5.501169 4.770136 13 O 5.244665 5.623649 7.047955 7.047974 5.623689 14 C 2.441321 4.659876 5.305502 4.572918 2.637334 15 H 3.455127 4.933668 6.009513 5.564078 3.718498 16 H 2.700197 5.614538 5.935893 4.762976 2.435249 17 C 3.781580 2.637334 4.572918 5.305502 4.659876 18 H 4.664065 2.435250 4.762976 5.935893 5.614539 19 H 4.228392 3.718498 5.564077 6.009512 4.933667 11 12 13 14 15 11 S 0.000000 12 O 1.404069 0.000000 13 O 1.406090 2.640787 0.000000 14 C 3.138211 3.997859 3.586518 0.000000 15 H 3.018859 4.172985 3.054548 1.081370 0.000000 16 H 3.762863 4.505843 4.141116 1.080510 1.798373 17 C 3.138213 3.997883 3.586516 2.943855 2.709794 18 H 3.762856 4.505868 4.141102 4.024327 3.733560 19 H 3.018882 4.173022 3.054568 2.709794 2.097121 16 17 18 19 16 H 0.000000 17 C 4.024327 0.000000 18 H 5.104772 1.080510 0.000000 19 H 3.733560 1.081370 1.798374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6018131 0.6126691 0.6119500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8545126896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112296439231E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274692 -0.000005144 -0.000375573 2 6 0.000274700 0.000005185 -0.000375581 3 6 0.000127231 -0.000009939 -0.000136174 4 6 -0.000056980 0.000007291 0.000117934 5 6 -0.000056983 -0.000007312 0.000117941 6 6 0.000127225 0.000009952 -0.000136158 7 1 0.000012083 -0.000001131 -0.000014516 8 1 -0.000020414 -0.000001583 0.000024018 9 1 -0.000020415 0.000001579 0.000024021 10 1 0.000012080 0.000001133 -0.000014510 11 16 -0.000674103 -0.000000024 0.001193681 12 8 -0.000893220 -0.000000057 0.000733360 13 8 -0.000076600 -0.000000037 0.000222080 14 6 0.000408539 0.000012518 -0.000578781 15 1 0.000041575 0.000002229 -0.000057954 16 1 0.000035242 0.000001327 -0.000053542 17 6 0.000408531 -0.000012448 -0.000578758 18 1 0.000035244 -0.000001320 -0.000053540 19 1 0.000041572 -0.000002221 -0.000057948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193681 RMS 0.000291170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004543433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81631 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804178 -0.744179 -0.837216 2 6 0 0.804183 0.744267 -0.837126 3 6 0 1.900779 1.416559 -0.119197 4 6 0 2.875433 0.729085 0.506165 5 6 0 2.875436 -0.729173 0.506064 6 6 0 1.900782 -1.416565 -0.119387 7 1 0 1.885517 2.506731 -0.122944 8 1 0 3.687477 1.229044 1.032614 9 1 0 3.687485 -1.229201 1.032440 10 1 0 1.885525 -2.506736 -0.123284 11 16 0 -1.985253 -0.000021 0.652745 12 8 0 -1.596930 -0.000129 2.002077 13 8 0 -3.152516 0.000034 -0.131189 14 6 0 -0.144506 -1.471700 -1.451310 15 1 0 -0.964028 -1.047712 -2.015172 16 1 0 -0.154832 -2.552118 -1.452630 17 6 0 -0.144486 1.471869 -1.451149 18 1 0 -0.154805 2.552286 -1.452337 19 1 0 -0.964001 1.047953 -2.015076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458257 0.000000 6 C 1.473065 2.527226 2.833124 2.438252 1.346718 7 H 3.499699 2.187605 1.090285 2.129727 3.441898 8 H 3.962737 3.470493 2.134039 1.089277 2.184325 9 H 3.470493 3.962737 3.393911 2.184325 1.089277 10 H 2.187605 3.499699 3.923327 3.441898 2.129727 11 S 3.248797 3.248790 4.207593 4.917250 4.917263 12 O 3.792165 3.792168 4.329061 4.771953 4.771962 13 O 4.087513 4.087505 5.248092 6.105236 6.105247 14 C 1.344024 2.487518 3.781502 4.218435 3.674604 15 H 2.146222 2.779488 4.227821 4.924998 4.604301 16 H 2.137072 3.487794 4.664115 4.877055 4.042541 17 C 2.487518 1.344024 2.441364 3.674603 4.218435 18 H 3.487794 2.137072 2.700475 4.042541 4.877056 19 H 2.779487 2.146221 3.455024 4.604301 4.924998 6 7 8 9 10 6 C 0.000000 7 H 3.923327 0.000000 8 H 3.393911 2.492962 0.000000 9 H 2.134039 4.305716 2.458245 0.000000 10 H 1.090285 5.013467 4.305716 2.492962 0.000000 11 S 4.207618 4.676362 5.816766 5.816787 4.676405 12 O 4.329075 4.788266 5.511413 5.511430 4.788291 13 O 5.248115 5.627199 7.046304 7.046323 5.627239 14 C 2.441364 4.659771 5.305468 4.572961 2.637418 15 H 3.455024 4.933001 6.009086 5.563943 3.718594 16 H 2.700475 5.614538 5.936073 4.763306 2.435626 17 C 3.781502 2.637418 4.572961 5.305468 4.659771 18 H 4.664115 2.435626 4.763306 5.936073 5.614538 19 H 4.227820 3.718595 5.563942 6.009085 4.933000 11 12 13 14 15 11 S 0.000000 12 O 1.404098 0.000000 13 O 1.406078 2.640203 0.000000 14 C 3.159310 4.025040 3.599563 0.000000 15 H 3.042752 4.199558 3.071912 1.081353 0.000000 16 H 3.781037 4.530706 4.152806 1.080467 1.798469 17 C 3.159312 4.025064 3.599561 2.943569 2.708885 18 H 3.781029 4.530731 4.152793 4.024000 3.732507 19 H 3.042775 4.199595 3.071932 2.708885 2.095665 16 17 18 19 16 H 0.000000 17 C 4.024000 0.000000 18 H 5.104403 1.080467 0.000000 19 H 3.732507 1.081353 1.798469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917527 0.6111619 0.6089574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5568820237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113592605956E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261790 -0.000005167 -0.000355505 2 6 0.000261785 0.000005209 -0.000355491 3 6 0.000121101 -0.000009568 -0.000129175 4 6 -0.000050399 0.000006801 0.000104950 5 6 -0.000050405 -0.000006820 0.000104964 6 6 0.000121096 0.000009579 -0.000129167 7 1 0.000011353 -0.000001067 -0.000013502 8 1 -0.000018923 -0.000001499 0.000021820 9 1 -0.000018924 0.000001497 0.000021822 10 1 0.000011354 0.000001068 -0.000013504 11 16 -0.000651616 -0.000000018 0.001146374 12 8 -0.000864897 -0.000000058 0.000700290 13 8 -0.000064046 -0.000000038 0.000203700 14 6 0.000391364 0.000011341 -0.000548104 15 1 0.000040294 0.000001822 -0.000055330 16 1 0.000033706 0.000001149 -0.000050359 17 6 0.000391365 -0.000011273 -0.000548096 18 1 0.000033702 -0.000001143 -0.000050354 19 1 0.000040298 -0.000001817 -0.000055335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146374 RMS 0.000278758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590873 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.06060 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809588 -0.744173 -0.844578 2 6 0 0.809592 0.744261 -0.844488 3 6 0 1.903164 1.416558 -0.121942 4 6 0 2.874609 0.729089 0.508391 5 6 0 2.874612 -0.729178 0.508291 6 6 0 1.903167 -1.416564 -0.122132 7 1 0 1.888248 2.506728 -0.126277 8 1 0 3.684134 1.229034 1.038708 9 1 0 3.684142 -1.229192 1.038534 10 1 0 1.888256 -2.506734 -0.126617 11 16 0 -1.990337 -0.000022 0.661597 12 8 0 -1.610380 -0.000129 2.013338 13 8 0 -3.153617 0.000034 -0.128212 14 6 0 -0.136451 -1.471576 -1.462790 15 1 0 -0.954458 -1.047057 -2.028420 16 1 0 -0.146576 -2.551953 -1.465023 17 6 0 -0.136431 1.471745 -1.462628 18 1 0 -0.146549 2.552123 -1.464730 19 1 0 -0.954430 1.047300 -2.028324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468766 1.346714 0.000000 5 C 2.468766 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527225 2.833121 2.438254 1.346714 7 H 3.499689 2.187605 1.090281 2.129721 3.441900 8 H 3.962742 3.470507 2.134040 1.089271 2.184322 9 H 3.470507 3.962742 3.393903 2.184322 1.089271 10 H 2.187605 3.499689 3.923323 3.441900 2.129721 11 S 3.265257 3.265249 4.216631 4.921663 4.921677 12 O 3.818053 3.818056 4.348726 4.786622 4.786631 13 O 4.095610 4.095602 5.251439 6.105431 6.105443 14 C 1.343983 2.487415 3.781431 4.218408 3.674618 15 H 2.145944 2.778919 4.227299 4.924617 4.604099 16 H 2.137117 3.487743 4.664159 4.877208 4.042778 17 C 2.487414 1.343983 2.441400 3.674618 4.218407 18 H 3.487743 2.137117 2.700724 4.042778 4.877208 19 H 2.778918 2.145944 3.454922 4.604098 4.924617 6 7 8 9 10 6 C 0.000000 7 H 3.923322 0.000000 8 H 3.393903 2.492970 0.000000 9 H 2.134040 4.305708 2.458226 0.000000 10 H 1.090281 5.013462 4.305708 2.492970 0.000000 11 S 4.216657 4.684865 5.818283 5.818304 4.684909 12 O 4.348739 4.806526 5.522013 5.522029 4.806551 13 O 5.251462 5.630624 7.044643 7.044661 5.630664 14 C 2.441400 4.659676 5.305436 4.572998 2.637489 15 H 3.454923 4.932394 6.008694 5.563811 3.718674 16 H 2.700724 5.614535 5.936234 4.763601 2.435963 17 C 3.781431 2.637489 4.572998 5.305436 4.659676 18 H 4.664159 2.435963 4.763601 5.936234 5.614536 19 H 4.227298 3.718674 5.563811 6.008693 4.932394 11 12 13 14 15 11 S 0.000000 12 O 1.404126 0.000000 13 O 1.406065 2.639662 0.000000 14 C 3.180469 4.052294 3.612482 0.000000 15 H 3.066842 4.226357 3.089254 1.081337 0.000000 16 H 3.799253 4.555603 4.164373 1.080427 1.798556 17 C 3.180471 4.052318 3.612480 2.943321 2.708072 18 H 3.799245 4.555628 4.164360 4.023712 3.731562 19 H 3.066865 4.226394 3.089274 2.708072 2.094356 16 17 18 19 16 H 0.000000 17 C 4.023712 0.000000 18 H 5.104076 1.080427 0.000000 19 H 3.731562 1.081337 1.798556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818758 0.6096231 0.6059663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2607468453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114832266354E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250337 -0.000005168 -0.000337678 2 6 0.000250351 0.000005206 -0.000337697 3 6 0.000115765 -0.000009213 -0.000123173 4 6 -0.000044690 0.000006362 0.000093738 5 6 -0.000044686 -0.000006379 0.000093731 6 6 0.000115755 0.000009225 -0.000123151 7 1 0.000010731 -0.000001013 -0.000012650 8 1 -0.000017616 -0.000001423 0.000019915 9 1 -0.000017617 0.000001420 0.000019916 10 1 0.000010726 0.000001014 -0.000012642 11 16 -0.000630906 -0.000000007 0.001103298 12 8 -0.000839533 -0.000000061 0.000670154 13 8 -0.000053063 -0.000000042 0.000188207 14 6 0.000375800 0.000010410 -0.000520580 15 1 0.000039120 0.000001494 -0.000052894 16 1 0.000032307 0.000001005 -0.000047526 17 6 0.000375794 -0.000010347 -0.000520559 18 1 0.000032313 -0.000000998 -0.000047530 19 1 0.000039112 -0.000001485 -0.000052880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103298 RMS 0.000267601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004654239 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30489 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814996 -0.744165 -0.851878 2 6 0 0.815001 0.744255 -0.851787 3 6 0 1.905554 1.416554 -0.124674 4 6 0 2.873856 0.729093 0.510475 5 6 0 2.873859 -0.729182 0.510375 6 6 0 1.905557 -1.416560 -0.124864 7 1 0 1.890955 2.506724 -0.129541 8 1 0 3.680904 1.229025 1.044557 9 1 0 3.680911 -1.229184 1.044384 10 1 0 1.890962 -2.506729 -0.129879 11 16 0 -1.995466 -0.000022 0.670486 12 8 0 -1.624002 -0.000131 2.024613 13 8 0 -3.154610 0.000033 -0.125358 14 6 0 -0.128384 -1.471467 -1.474177 15 1 0 -0.944808 -1.046466 -2.041700 16 1 0 -0.138319 -2.551806 -1.477238 17 6 0 -0.128364 1.471638 -1.474014 18 1 0 -0.138292 2.551977 -1.476945 19 1 0 -0.944781 1.046710 -2.041603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 H 3.499677 2.187605 1.090278 2.129715 3.441900 8 H 3.962748 3.470522 2.134042 1.089266 2.184318 9 H 3.470522 3.962747 3.393895 2.184318 1.089266 10 H 2.187605 3.499677 3.923314 3.441900 2.129715 11 S 3.281774 3.281766 4.225745 4.926206 4.926220 12 O 3.844021 3.844024 4.368546 4.801573 4.801582 13 O 4.103589 4.103581 5.254693 6.105589 6.105600 14 C 1.343946 2.487321 3.781366 4.218383 3.674629 15 H 2.145687 2.778399 4.226821 4.924267 4.603909 16 H 2.137159 3.487696 4.664196 4.877346 4.042992 17 C 2.487321 1.343946 2.441429 3.674629 4.218383 18 H 3.487696 2.137160 2.700949 4.042992 4.877346 19 H 2.778398 2.145687 3.454824 4.603908 4.924266 6 7 8 9 10 6 C 0.000000 7 H 3.923314 0.000000 8 H 3.393895 2.492977 0.000000 9 H 2.134042 4.305699 2.458208 0.000000 10 H 1.090278 5.013453 4.305699 2.492977 0.000000 11 S 4.225771 4.693408 5.819936 5.819957 4.693452 12 O 4.368559 4.824896 5.532934 5.532949 4.824919 13 O 5.254715 5.633937 7.042966 7.042984 5.633975 14 C 2.441429 4.659590 5.305407 4.573028 2.637549 15 H 3.454824 4.931841 6.008332 5.563684 3.718739 16 H 2.700949 5.614531 5.936379 4.763867 2.436265 17 C 3.781366 2.637549 4.573028 5.305407 4.659590 18 H 4.664197 2.436265 4.763867 5.936379 5.614532 19 H 4.226821 3.718739 5.563684 6.008331 4.931841 11 12 13 14 15 11 S 0.000000 12 O 1.404153 0.000000 13 O 1.406053 2.639155 0.000000 14 C 3.201675 4.079612 3.625282 0.000000 15 H 3.091097 4.253354 3.106566 1.081322 0.000000 16 H 3.817502 4.580531 4.175821 1.080389 1.798636 17 C 3.201676 4.079635 3.625280 2.943104 2.707340 18 H 3.817493 4.580556 4.175809 4.023457 3.730712 19 H 3.091119 4.253390 3.106586 2.707340 2.093176 16 17 18 19 16 H 0.000000 17 C 4.023457 0.000000 18 H 5.103784 1.080389 0.000000 19 H 3.730712 1.081322 1.798636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721843 0.6080536 0.6029779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9662087438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021124879E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240103 -0.000005160 -0.000321794 2 6 0.000240097 0.000005199 -0.000321778 3 6 0.000111092 -0.000008892 -0.000117939 4 6 -0.000039750 0.000006003 0.000083970 5 6 -0.000039762 -0.000006017 0.000083995 6 6 0.000111086 0.000008902 -0.000117937 7 1 0.000010191 -0.000000965 -0.000011920 8 1 -0.000016472 -0.000001358 0.000018254 9 1 -0.000016474 0.000001356 0.000018258 10 1 0.000010192 0.000000966 -0.000011923 11 16 -0.000611592 -0.000000005 0.001063814 12 8 -0.000816573 -0.000000062 0.000642459 13 8 -0.000043367 -0.000000041 0.000175091 14 6 0.000361573 0.000009672 -0.000495684 15 1 0.000038005 0.000001227 -0.000050590 16 1 0.000031033 0.000000889 -0.000044999 17 6 0.000361577 -0.000009608 -0.000495682 18 1 0.000031027 -0.000000883 -0.000044993 19 1 0.000038013 -0.000001223 -0.000050603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063814 RMS 0.000257485 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004738554 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54918 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820406 -0.744157 -0.859120 2 6 0 0.820410 0.744247 -0.859030 3 6 0 1.907950 1.416550 -0.127398 4 6 0 2.873169 0.729096 0.512429 5 6 0 2.873172 -0.729186 0.512328 6 6 0 1.907953 -1.416555 -0.127588 7 1 0 1.893643 2.506717 -0.132747 8 1 0 3.677774 1.229016 1.050184 9 1 0 3.677782 -1.229176 1.050011 10 1 0 1.893650 -2.506722 -0.133086 11 16 0 -2.000634 -0.000022 0.679407 12 8 0 -1.637790 -0.000132 2.035896 13 8 0 -3.155500 0.000032 -0.122613 14 6 0 -0.120309 -1.471370 -1.485471 15 1 0 -0.935091 -1.045930 -2.054994 16 1 0 -0.130064 -2.551673 -1.489286 17 6 0 -0.120289 1.471542 -1.485309 18 1 0 -0.130037 2.551846 -1.488993 19 1 0 -0.935063 1.046176 -2.054898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 H 3.499662 2.187605 1.090275 2.129709 3.441899 8 H 3.962752 3.470536 2.134044 1.089261 2.184314 9 H 3.470537 3.962752 3.393886 2.184314 1.089261 10 H 2.187605 3.499662 3.923302 3.441899 2.129709 11 S 3.298343 3.298335 4.234931 4.930867 4.930881 12 O 3.870068 3.870071 4.388519 4.816792 4.816800 13 O 4.111458 4.111451 5.257858 6.105708 6.105719 14 C 1.343912 2.487236 3.781306 4.218361 3.674639 15 H 2.145449 2.777922 4.226383 4.923944 4.603731 16 H 2.137199 3.487652 4.664229 4.877471 4.043186 17 C 2.487236 1.343912 2.441454 3.674639 4.218361 18 H 3.487652 2.137199 2.701153 4.043186 4.877471 19 H 2.777921 2.145448 3.454729 4.603731 4.923943 6 7 8 9 10 6 C 0.000000 7 H 3.923302 0.000000 8 H 3.393886 2.492984 0.000000 9 H 2.134044 4.305690 2.458192 0.000000 10 H 1.090275 5.013439 4.305690 2.492984 0.000000 11 S 4.234957 4.701991 5.821712 5.821733 4.702036 12 O 4.388532 4.843379 5.544155 5.544170 4.843403 13 O 5.257880 5.637146 7.041270 7.041288 5.637184 14 C 2.441454 4.659511 5.305381 4.573054 2.637599 15 H 3.454729 4.931335 6.007997 5.563563 3.718793 16 H 2.701153 5.614526 5.936510 4.764108 2.436538 17 C 3.781306 2.637599 4.573054 5.305381 4.659511 18 H 4.664229 2.436538 4.764108 5.936510 5.614526 19 H 4.226382 3.718793 5.563563 6.007996 4.931334 11 12 13 14 15 11 S 0.000000 12 O 1.404179 0.000000 13 O 1.406041 2.638675 0.000000 14 C 3.222916 4.106985 3.637966 0.000000 15 H 3.115486 4.280522 3.123836 1.081307 0.000000 16 H 3.835778 4.605488 4.187154 1.080354 1.798710 17 C 3.222917 4.107009 3.637965 2.942912 2.706678 18 H 3.835768 4.605513 4.187144 4.023229 3.729941 19 H 3.115509 4.280559 3.123857 2.706678 2.092105 16 17 18 19 16 H 0.000000 17 C 4.023230 0.000000 18 H 5.103520 1.080354 0.000000 19 H 3.729941 1.081307 1.798710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626792 0.6064542 0.5999933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6733661718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117163863068E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230850 -0.000005133 -0.000307448 2 6 0.000230865 0.000005168 -0.000307471 3 6 0.000106956 -0.000008595 -0.000113397 4 6 -0.000035508 0.000005675 0.000075490 5 6 -0.000035503 -0.000005690 0.000075481 6 6 0.000106942 0.000008608 -0.000113369 7 1 0.000009725 -0.000000924 -0.000011306 8 1 -0.000015472 -0.000001299 0.000016798 9 1 -0.000015473 0.000001296 0.000016798 10 1 0.000009720 0.000000926 -0.000011298 11 16 -0.000593337 -0.000000002 0.001027299 12 8 -0.000795516 -0.000000061 0.000616765 13 8 -0.000034706 -0.000000040 0.000163904 14 6 0.000348426 0.000009083 -0.000472986 15 1 0.000036966 0.000001014 -0.000048452 16 1 0.000029839 0.000000795 -0.000042702 17 6 0.000348422 -0.000009026 -0.000472966 18 1 0.000029848 -0.000000790 -0.000042708 19 1 0.000036954 -0.000001004 -0.000048433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027299 RMS 0.000248217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.79347 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825818 -0.744148 -0.866311 2 6 0 0.825822 0.744239 -0.866220 3 6 0 1.910355 1.416543 -0.130121 4 6 0 2.872542 0.729099 0.514262 5 6 0 2.872545 -0.729189 0.514162 6 6 0 1.910358 -1.416549 -0.130310 7 1 0 1.896319 2.506709 -0.135911 8 1 0 3.674735 1.229008 1.055607 9 1 0 3.674743 -1.229168 1.055435 10 1 0 1.896325 -2.506713 -0.136249 11 16 0 -2.005835 -0.000022 0.688354 12 8 0 -1.651742 -0.000133 2.047183 13 8 0 -3.156291 0.000032 -0.119963 14 6 0 -0.112227 -1.471283 -1.496675 15 1 0 -0.925315 -1.045440 -2.068289 16 1 0 -0.121816 -2.551552 -1.501174 17 6 0 -0.112207 1.471457 -1.496512 18 1 0 -0.121789 2.551727 -1.500881 19 1 0 -0.925289 1.045688 -2.068191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 H 3.499646 2.187605 1.090271 2.129703 3.441896 8 H 3.962757 3.470551 2.134047 1.089255 2.184309 9 H 3.470551 3.962757 3.393876 2.184309 1.089255 10 H 2.187605 3.499646 3.923287 3.441896 2.129703 11 S 3.314961 3.314952 4.244185 4.935635 4.935648 12 O 3.896191 3.896194 4.408646 4.832263 4.832271 13 O 4.119226 4.119219 5.260942 6.105784 6.105795 14 C 1.343880 2.487157 3.781250 4.218341 3.674648 15 H 2.145226 2.777482 4.225978 4.923645 4.603565 16 H 2.137235 3.487610 4.664257 4.877585 4.043363 17 C 2.487157 1.343880 2.441475 3.674648 4.218341 18 H 3.487610 2.137235 2.701340 4.043364 4.877585 19 H 2.777481 2.145226 3.454638 4.603565 4.923644 6 7 8 9 10 6 C 0.000000 7 H 3.923287 0.000000 8 H 3.393876 2.492991 0.000000 9 H 2.134047 4.305680 2.458176 0.000000 10 H 1.090271 5.013423 4.305680 2.492991 0.000000 11 S 4.244211 4.710618 5.823596 5.823617 4.710661 12 O 4.408657 4.861984 5.555661 5.555675 4.862005 13 O 5.260963 5.640261 7.039550 7.039567 5.640298 14 C 2.441475 4.659437 5.305356 4.573077 2.637643 15 H 3.454638 4.930869 6.007687 5.563447 3.718838 16 H 2.701339 5.614519 5.936629 4.764327 2.436786 17 C 3.781250 2.637643 4.573077 5.305356 4.659437 18 H 4.664257 2.436786 4.764327 5.936630 5.614519 19 H 4.225977 3.718838 5.563447 6.007687 4.930868 11 12 13 14 15 11 S 0.000000 12 O 1.404207 0.000000 13 O 1.406031 2.638217 0.000000 14 C 3.244182 4.134406 3.650538 0.000000 15 H 3.139985 4.307838 3.141056 1.081294 0.000000 16 H 3.854072 4.630470 4.198376 1.080321 1.798779 17 C 3.244182 4.134430 3.650537 2.942740 2.706075 18 H 3.854063 4.630496 4.198366 4.023023 3.729238 19 H 3.140005 4.307874 3.141076 2.706075 2.091128 16 17 18 19 16 H 0.000000 17 C 4.023024 0.000000 18 H 5.103279 1.080321 0.000000 19 H 3.729238 1.081294 1.798779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533604 0.6048260 0.5970137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3823104163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118264257757E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222383 -0.000005107 -0.000294407 2 6 0.000222373 0.000005143 -0.000294381 3 6 0.000103250 -0.000008326 -0.000109329 4 6 -0.000031846 0.000005416 0.000067984 5 6 -0.000031862 -0.000005427 0.000068014 6 6 0.000103245 0.000008334 -0.000109332 7 1 0.000009315 -0.000000889 -0.000010770 8 1 -0.000014590 -0.000001247 0.000015505 9 1 -0.000014593 0.000001246 0.000015509 10 1 0.000009317 0.000000890 -0.000010773 11 16 -0.000575846 0.000000003 0.000993200 12 8 -0.000775925 -0.000000063 0.000592661 13 8 -0.000026850 -0.000000042 0.000154251 14 6 0.000336129 0.000008618 -0.000452044 15 1 0.000035937 0.000000834 -0.000046385 16 1 0.000028742 0.000000721 -0.000040629 17 6 0.000336140 -0.000008556 -0.000452053 18 1 0.000028732 -0.000000717 -0.000040619 19 1 0.000035948 -0.000000832 -0.000046402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993200 RMS 0.000239621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971362 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03776 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831233 -0.744138 -0.873454 2 6 0 0.831238 0.744230 -0.873363 3 6 0 1.912770 1.416536 -0.132844 4 6 0 2.871968 0.729102 0.515984 5 6 0 2.871971 -0.729191 0.515884 6 6 0 1.912773 -1.416541 -0.133033 7 1 0 1.898987 2.506700 -0.139043 8 1 0 3.671777 1.229000 1.060845 9 1 0 3.671785 -1.229161 1.060673 10 1 0 1.898994 -2.506704 -0.139381 11 16 0 -2.011064 -0.000021 0.697325 12 8 0 -1.665854 -0.000134 2.058467 13 8 0 -3.156984 0.000031 -0.117397 14 6 0 -0.104144 -1.471204 -1.507788 15 1 0 -0.915495 -1.044990 -2.081567 16 1 0 -0.113578 -2.551441 -1.512912 17 6 0 -0.104124 1.471379 -1.507625 18 1 0 -0.113551 2.551617 -1.512618 19 1 0 -0.915467 1.045240 -2.081470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833077 2.438250 1.346702 7 H 3.499629 2.187605 1.090268 2.129697 3.441892 8 H 3.962761 3.470566 2.134050 1.089250 2.184304 9 H 3.470566 3.962761 3.393866 2.184304 1.089250 10 H 2.187605 3.499629 3.923270 3.441892 2.129697 11 S 3.331622 3.331613 4.253503 4.940497 4.940510 12 O 3.922390 3.922393 4.428922 4.847976 4.847983 13 O 4.126897 4.126890 5.263946 6.105815 6.105826 14 C 1.343851 2.487083 3.781198 4.218322 3.674656 15 H 2.145019 2.777074 4.225602 4.923368 4.603410 16 H 2.137269 3.487570 4.664281 4.877690 4.043527 17 C 2.487083 1.343851 2.441494 3.674656 4.218322 18 H 3.487570 2.137269 2.701511 4.043527 4.877690 19 H 2.777073 2.145019 3.454552 4.603409 4.923367 6 7 8 9 10 6 C 0.000000 7 H 3.923270 0.000000 8 H 3.393866 2.492997 0.000000 9 H 2.134050 4.305669 2.458161 0.000000 10 H 1.090268 5.013404 4.305669 2.492997 0.000000 11 S 4.253530 4.719286 5.825575 5.825596 4.719331 12 O 4.428933 4.880712 5.567435 5.567449 4.880734 13 O 5.263967 5.643288 7.037798 7.037815 5.643324 14 C 2.441494 4.659369 5.305333 4.573097 2.637681 15 H 3.454552 4.930437 6.007399 5.563337 3.718876 16 H 2.701510 5.614510 5.936739 4.764529 2.437013 17 C 3.781198 2.637681 4.573097 5.305333 4.659369 18 H 4.664281 2.437013 4.764529 5.936739 5.614510 19 H 4.225602 3.718876 5.563337 6.007399 4.930437 11 12 13 14 15 11 S 0.000000 12 O 1.404236 0.000000 13 O 1.406024 2.637774 0.000000 14 C 3.265462 4.161870 3.662998 0.000000 15 H 3.164564 4.335279 3.158212 1.081282 0.000000 16 H 3.872382 4.655478 4.209488 1.080290 1.798842 17 C 3.265463 4.161895 3.662998 2.942583 2.705522 18 H 3.872371 4.655505 4.209479 4.022835 3.728592 19 H 3.164586 4.335316 3.158234 2.705521 2.090230 16 17 18 19 16 H 0.000000 17 C 4.022835 0.000000 18 H 5.103058 1.080290 0.000000 19 H 3.728592 1.081282 1.798842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442275 0.6031701 0.5940404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0931282498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119325282558E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214502 -0.000005053 -0.000282315 2 6 0.000214522 0.000005086 -0.000282348 3 6 0.000099874 -0.000008079 -0.000105707 4 6 -0.000028689 0.000005177 0.000061360 5 6 -0.000028684 -0.000005191 0.000061348 6 6 0.000099858 0.000008092 -0.000105675 7 1 0.000008954 -0.000000859 -0.000010309 8 1 -0.000013812 -0.000001204 0.000014353 9 1 -0.000013813 0.000001202 0.000014352 10 1 0.000008949 0.000000860 -0.000010302 11 16 -0.000558898 0.000000009 0.000961019 12 8 -0.000757400 -0.000000063 0.000569789 13 8 -0.000019590 -0.000000044 0.000145784 14 6 0.000324477 0.000008223 -0.000432539 15 1 0.000034954 0.000000696 -0.000044451 16 1 0.000027685 0.000000662 -0.000038700 17 6 0.000324471 -0.000008172 -0.000432517 18 1 0.000027697 -0.000000657 -0.000038710 19 1 0.000034943 -0.000000686 -0.000044431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961019 RMS 0.000231546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120189 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.28206 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836652 -0.744127 -0.880553 2 6 0 0.836657 0.744220 -0.880462 3 6 0 1.915197 1.416528 -0.135574 4 6 0 2.871443 0.729104 0.517603 5 6 0 2.871446 -0.729194 0.517504 6 6 0 1.915199 -1.416533 -0.135762 7 1 0 1.901653 2.506690 -0.142153 8 1 0 3.668892 1.228992 1.065911 9 1 0 3.668899 -1.229154 1.065740 10 1 0 1.901658 -2.506694 -0.142489 11 16 0 -2.016315 -0.000021 0.706316 12 8 0 -1.680125 -0.000135 2.069746 13 8 0 -3.157579 0.000030 -0.114906 14 6 0 -0.096061 -1.471131 -1.518812 15 1 0 -0.905637 -1.044574 -2.094817 16 1 0 -0.105352 -2.551337 -1.524505 17 6 0 -0.096041 1.471308 -1.518649 18 1 0 -0.105325 2.551514 -1.524211 19 1 0 -0.905610 1.044825 -2.094719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 H 3.499610 2.187605 1.090266 2.129691 3.441887 8 H 3.962765 3.470580 2.134053 1.089245 2.184299 9 H 3.470580 3.962765 3.393857 2.184299 1.089245 10 H 2.187605 3.499610 3.923251 3.441887 2.129691 11 S 3.348323 3.348315 4.262884 4.945444 4.945457 12 O 3.948664 3.948668 4.449349 4.863919 4.863926 13 O 4.134474 4.134467 5.266873 6.105795 6.105805 14 C 1.343824 2.487013 3.781148 4.218306 3.674664 15 H 2.144826 2.776694 4.225253 4.923109 4.603264 16 H 2.137301 3.487531 4.664301 4.877787 4.043679 17 C 2.487013 1.343824 2.441511 3.674663 4.218306 18 H 3.487531 2.137301 2.701669 4.043679 4.877788 19 H 2.776694 2.144826 3.454470 4.603264 4.923109 6 7 8 9 10 6 C 0.000000 7 H 3.923251 0.000000 8 H 3.393857 2.493003 0.000000 9 H 2.134053 4.305658 2.458146 0.000000 10 H 1.090266 5.013383 4.305658 2.493003 0.000000 11 S 4.262910 4.727999 5.827638 5.827659 4.728043 12 O 4.449359 4.899572 5.579464 5.579477 4.899591 13 O 5.266893 5.646231 7.036006 7.036023 5.646265 14 C 2.441511 4.659304 5.305312 4.573116 2.637715 15 H 3.454470 4.930035 6.007131 5.563234 3.718909 16 H 2.701669 5.614500 5.936840 4.764715 2.437223 17 C 3.781148 2.637715 4.573116 5.305312 4.659304 18 H 4.664301 2.437223 4.764715 5.936840 5.614500 19 H 4.225252 3.718909 5.563233 6.007130 4.930035 11 12 13 14 15 11 S 0.000000 12 O 1.404267 0.000000 13 O 1.406019 2.637342 0.000000 14 C 3.286751 4.189371 3.675345 0.000000 15 H 3.189207 4.362828 3.175294 1.081270 0.000000 16 H 3.890701 4.680511 4.220490 1.080261 1.798901 17 C 3.286750 4.189396 3.675346 2.942438 2.705009 18 H 3.890690 4.680538 4.220482 4.022660 3.727994 19 H 3.189226 4.362864 3.175315 2.705009 2.089399 16 17 18 19 16 H 0.000000 17 C 4.022660 0.000000 18 H 5.102852 1.080261 0.000000 19 H 3.727994 1.081270 1.798901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352798 0.6014876 0.5910745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8059011075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349214935E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207088 -0.000005002 -0.000271049 2 6 0.000207074 0.000005036 -0.000271018 3 6 0.000096738 -0.000007858 -0.000102350 4 6 -0.000025922 0.000004990 0.000055373 5 6 -0.000025936 -0.000004997 0.000055401 6 6 0.000096735 0.000007866 -0.000102356 7 1 0.000008621 -0.000000833 -0.000009894 8 1 -0.000013111 -0.000001163 0.000013300 9 1 -0.000013112 0.000001163 0.000013303 10 1 0.000008623 0.000000833 -0.000009896 11 16 -0.000542274 0.000000013 0.000930303 12 8 -0.000739617 -0.000000065 0.000547849 13 8 -0.000012765 -0.000000044 0.000138209 14 6 0.000313273 0.000007911 -0.000414102 15 1 0.000033954 0.000000572 -0.000042551 16 1 0.000026693 0.000000614 -0.000036921 17 6 0.000313290 -0.000007853 -0.000414120 18 1 0.000026682 -0.000000610 -0.000036911 19 1 0.000033966 -0.000000572 -0.000042569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930303 RMS 0.000223863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292296 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.52635 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842076 -0.744116 -0.887611 2 6 0 0.842081 0.744210 -0.887521 3 6 0 1.917635 1.416520 -0.138312 4 6 0 2.870962 0.729105 0.519126 5 6 0 2.870965 -0.729195 0.519027 6 6 0 1.917637 -1.416524 -0.138501 7 1 0 1.904320 2.506679 -0.145249 8 1 0 3.666072 1.228985 1.070819 9 1 0 3.666079 -1.229148 1.070648 10 1 0 1.904326 -2.506682 -0.145586 11 16 0 -2.021584 -0.000021 0.715326 12 8 0 -1.694554 -0.000137 2.081016 13 8 0 -3.158076 0.000029 -0.112484 14 6 0 -0.087983 -1.471062 -1.529746 15 1 0 -0.895753 -1.044186 -2.108025 16 1 0 -0.097142 -2.551239 -1.535962 17 6 0 -0.087962 1.471240 -1.529583 18 1 0 -0.097115 2.551418 -1.535668 19 1 0 -0.895725 1.044439 -2.107928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 H 3.499590 2.187606 1.090263 2.129686 3.441882 8 H 3.962768 3.470594 2.134057 1.089240 2.184294 9 H 3.470594 3.962768 3.393847 2.184294 1.089240 10 H 2.187606 3.499590 3.923232 3.441882 2.129686 11 S 3.365061 3.365052 4.272322 4.950467 4.950481 12 O 3.975015 3.975019 4.469926 4.880085 4.880092 13 O 4.141955 4.141949 5.269721 6.105717 6.105728 14 C 1.343800 2.486946 3.781101 4.218290 3.674671 15 H 2.144645 2.776338 4.224925 4.922868 4.603128 16 H 2.137331 3.487492 4.664318 4.877878 4.043820 17 C 2.486946 1.343800 2.441526 3.674671 4.218290 18 H 3.487492 2.137331 2.701817 4.043820 4.877878 19 H 2.776338 2.144645 3.454392 4.603127 4.922867 6 7 8 9 10 6 C 0.000000 7 H 3.923231 0.000000 8 H 3.393847 2.493009 0.000000 9 H 2.134057 4.305647 2.458133 0.000000 10 H 1.090263 5.013362 4.305647 2.493009 0.000000 11 S 4.272349 4.736756 5.829773 5.829795 4.736801 12 O 4.469937 4.918564 5.591739 5.591752 4.918583 13 O 5.269741 5.649090 7.034169 7.034185 5.649125 14 C 2.441526 4.659241 5.305292 4.573133 2.637746 15 H 3.454392 4.929659 6.006879 5.563136 3.718939 16 H 2.701816 5.614488 5.936933 4.764889 2.437418 17 C 3.781101 2.637746 4.573134 5.305292 4.659241 18 H 4.664318 2.437418 4.764890 5.936934 5.614488 19 H 4.224925 3.718939 5.563136 6.006879 4.929659 11 12 13 14 15 11 S 0.000000 12 O 1.404300 0.000000 13 O 1.406017 2.636919 0.000000 14 C 3.308039 4.216906 3.687576 0.000000 15 H 3.213889 4.390465 3.192283 1.081260 0.000000 16 H 3.909026 4.705569 4.231380 1.080234 1.798957 17 C 3.308039 4.216932 3.687578 2.942302 2.704531 18 H 3.909015 4.705597 4.231373 4.022495 3.727436 19 H 3.213910 4.390503 3.192306 2.704531 2.088625 16 17 18 19 16 H 0.000000 17 C 4.022495 0.000000 18 H 5.102657 1.080234 0.000000 19 H 3.727436 1.081260 1.798957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5265163 0.5997795 0.5881171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5207063720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121337740208E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199954 -0.000004946 -0.000260298 2 6 0.000199974 0.000004976 -0.000260333 3 6 0.000093783 -0.000007652 -0.000099244 4 6 -0.000023498 0.000004836 0.000049964 5 6 -0.000023494 -0.000004849 0.000049952 6 6 0.000093772 0.000007666 -0.000099217 7 1 0.000008326 -0.000000808 -0.000009532 8 1 -0.000012473 -0.000001129 0.000012335 9 1 -0.000012473 0.000001126 0.000012335 10 1 0.000008320 0.000000810 -0.000009524 11 16 -0.000525807 0.000000019 0.000900661 12 8 -0.000722304 -0.000000066 0.000526573 13 8 -0.000006229 -0.000000046 0.000131297 14 6 0.000302398 0.000007628 -0.000396529 15 1 0.000032975 0.000000482 -0.000040751 16 1 0.000025704 0.000000577 -0.000035220 17 6 0.000302391 -0.000007583 -0.000396509 18 1 0.000025717 -0.000000572 -0.000035229 19 1 0.000032965 -0.000000470 -0.000040732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900661 RMS 0.000216460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005491665 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.77064 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847503 -0.744104 -0.894632 2 6 0 0.847508 0.744199 -0.894541 3 6 0 1.920087 1.416511 -0.141064 4 6 0 2.870522 0.729106 0.520557 5 6 0 2.870525 -0.729197 0.520459 6 6 0 1.920089 -1.416515 -0.141251 7 1 0 1.906992 2.506668 -0.148340 8 1 0 3.663312 1.228978 1.075576 9 1 0 3.663318 -1.229141 1.075406 10 1 0 1.906996 -2.506671 -0.148674 11 16 0 -2.026867 -0.000021 0.724354 12 8 0 -1.709142 -0.000138 2.092275 13 8 0 -3.158470 0.000028 -0.110128 14 6 0 -0.079912 -1.470997 -1.540592 15 1 0 -0.885851 -1.043821 -2.121181 16 1 0 -0.088951 -2.551146 -1.547286 17 6 0 -0.079891 1.471176 -1.540428 18 1 0 -0.088923 2.551326 -1.546992 19 1 0 -0.885824 1.044076 -2.121082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468870 1.346697 0.000000 5 C 2.468870 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 H 3.499569 2.187606 1.090260 2.129681 3.441876 8 H 3.962770 3.470608 2.134060 1.089235 2.184289 9 H 3.470608 3.962770 3.393837 2.184289 1.089235 10 H 2.187606 3.499569 3.923211 3.441876 2.129681 11 S 3.381831 3.381822 4.281817 4.955561 4.955574 12 O 4.001442 4.001446 4.490657 4.896470 4.896476 13 O 4.149337 4.149332 5.272487 6.105577 6.105586 14 C 1.343777 2.486882 3.781055 4.218276 3.674680 15 H 2.144475 2.776004 4.224617 4.922641 4.603000 16 H 2.137360 3.487453 4.664332 4.877962 4.043954 17 C 2.486882 1.343777 2.441541 3.674680 4.218276 18 H 3.487453 2.137360 2.701955 4.043954 4.877962 19 H 2.776003 2.144475 3.454319 4.603000 4.922641 6 7 8 9 10 6 C 0.000000 7 H 3.923211 0.000000 8 H 3.393837 2.493015 0.000000 9 H 2.134060 4.305637 2.458119 0.000000 10 H 1.090260 5.013339 4.305637 2.493015 0.000000 11 S 4.281844 4.745559 5.831974 5.831996 4.745603 12 O 4.490666 4.937697 5.604254 5.604266 4.937714 13 O 5.272506 5.651867 7.032277 7.032293 5.651900 14 C 2.441541 4.659181 5.305273 4.573151 2.637775 15 H 3.454319 4.929305 6.006643 5.563044 3.718966 16 H 2.701955 5.614474 5.937021 4.765053 2.437601 17 C 3.781055 2.637775 4.573151 5.305273 4.659181 18 H 4.664332 2.437601 4.765053 5.937021 5.614474 19 H 4.224617 3.718966 5.563043 6.006642 4.929304 11 12 13 14 15 11 S 0.000000 12 O 1.404336 0.000000 13 O 1.406018 2.636500 0.000000 14 C 3.329321 4.244471 3.699684 0.000000 15 H 3.238596 4.418178 3.209167 1.081250 0.000000 16 H 3.927353 4.730652 4.242152 1.080208 1.799009 17 C 3.329320 4.244497 3.699686 2.942173 2.704081 18 H 3.927341 4.730681 4.242148 4.022338 3.726912 19 H 3.238615 4.418214 3.209189 2.704081 2.087897 16 17 18 19 16 H 0.000000 17 C 4.022338 0.000000 18 H 5.102472 1.080208 0.000000 19 H 3.726912 1.081250 1.799009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179364 0.5980469 0.5851693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2376176054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292051059E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193043 -0.000004880 -0.000250006 2 6 0.000193030 0.000004913 -0.000249977 3 6 0.000090946 -0.000007458 -0.000096274 4 6 -0.000021303 0.000004675 0.000044950 5 6 -0.000021315 -0.000004681 0.000044975 6 6 0.000090940 0.000007465 -0.000096278 7 1 0.000008039 -0.000000788 -0.000009185 8 1 -0.000011883 -0.000001094 0.000011434 9 1 -0.000011884 0.000001094 0.000011436 10 1 0.000008042 0.000000788 -0.000009189 11 16 -0.000509402 0.000000023 0.000871794 12 8 -0.000705236 -0.000000068 0.000505696 13 8 0.000000166 -0.000000046 0.000124870 14 6 0.000291669 0.000007399 -0.000379530 15 1 0.000031960 0.000000391 -0.000038954 16 1 0.000024770 0.000000543 -0.000033623 17 6 0.000291689 -0.000007344 -0.000379552 18 1 0.000024758 -0.000000540 -0.000033614 19 1 0.000031972 -0.000000393 -0.000038972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871794 RMS 0.000209248 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005717181 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.01493 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852934 -0.744092 -0.901615 2 6 0 0.852939 0.744187 -0.901524 3 6 0 1.922553 1.416502 -0.143829 4 6 0 2.870121 0.729108 0.521901 5 6 0 2.870123 -0.729198 0.521801 6 6 0 1.922555 -1.416505 -0.144018 7 1 0 1.909670 2.506656 -0.151429 8 1 0 3.660608 1.228971 1.080191 9 1 0 3.660614 -1.229135 1.080021 10 1 0 1.909675 -2.506659 -0.151765 11 16 0 -2.032160 -0.000021 0.733399 12 8 0 -1.723892 -0.000140 2.103522 13 8 0 -3.158756 0.000027 -0.107837 14 6 0 -0.071852 -1.470934 -1.551346 15 1 0 -0.875942 -1.043477 -2.134271 16 1 0 -0.080781 -2.551057 -1.558482 17 6 0 -0.071831 1.471114 -1.551183 18 1 0 -0.080753 2.551238 -1.558188 19 1 0 -0.875914 1.043733 -2.134174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 H 3.499547 2.187606 1.090257 2.129676 3.441870 8 H 3.962772 3.470621 2.134064 1.089230 2.184283 9 H 3.470621 3.962772 3.393827 2.184283 1.089230 10 H 2.187606 3.499547 3.923190 3.441870 2.129676 11 S 3.398629 3.398620 4.291365 4.960717 4.960731 12 O 4.027945 4.027950 4.511543 4.913072 4.913079 13 O 4.156616 4.156610 5.275167 6.105365 6.105375 14 C 1.343756 2.486819 3.781010 4.218262 3.674688 15 H 2.144315 2.775687 4.224326 4.922428 4.602880 16 H 2.137386 3.487415 4.664344 4.878042 4.044080 17 C 2.486819 1.343756 2.441556 3.674688 4.218262 18 H 3.487415 2.137387 2.702086 4.044080 4.878042 19 H 2.775687 2.144315 3.454250 4.602879 4.922427 6 7 8 9 10 6 C 0.000000 7 H 3.923190 0.000000 8 H 3.393827 2.493020 0.000000 9 H 2.134064 4.305626 2.458106 0.000000 10 H 1.090257 5.013315 4.305626 2.493020 0.000000 11 S 4.291393 4.754405 5.834234 5.834256 4.754452 12 O 4.511552 4.956975 5.617006 5.617018 4.956992 13 O 5.275186 5.654558 7.030322 7.030338 5.654591 14 C 2.441556 4.659122 5.305255 4.573168 2.637803 15 H 3.454250 4.928970 6.006419 5.562957 3.718991 16 H 2.702086 5.614459 5.937103 4.765208 2.437773 17 C 3.781010 2.637803 4.573168 5.305255 4.659122 18 H 4.664344 2.437774 4.765209 5.937103 5.614459 19 H 4.224325 3.718992 5.562956 6.006419 4.928969 11 12 13 14 15 11 S 0.000000 12 O 1.404374 0.000000 13 O 1.406021 2.636085 0.000000 14 C 3.350589 4.272064 3.711660 0.000000 15 H 3.263307 4.445949 3.225922 1.081241 0.000000 16 H 3.945679 4.755761 4.252802 1.080184 1.799059 17 C 3.350588 4.272091 3.711664 2.942048 2.703656 18 H 3.945666 4.755792 4.252799 4.022188 3.726416 19 H 3.263327 4.445988 3.225947 2.703656 2.087210 16 17 18 19 16 H 0.000000 17 C 4.022188 0.000000 18 H 5.102295 1.080184 0.000000 19 H 3.726416 1.081241 1.799059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095393 0.5962905 0.5822320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9567087629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123212940496E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186213 -0.000004796 -0.000239935 2 6 0.000186231 0.000004823 -0.000239967 3 6 0.000088193 -0.000007266 -0.000093433 4 6 -0.000019315 0.000004533 0.000040317 5 6 -0.000019309 -0.000004543 0.000040303 6 6 0.000088180 0.000007279 -0.000093403 7 1 0.000007774 -0.000000767 -0.000008875 8 1 -0.000011327 -0.000001067 0.000010586 9 1 -0.000011328 0.000001064 0.000010586 10 1 0.000007768 0.000000768 -0.000008868 11 16 -0.000492905 0.000000028 0.000843378 12 8 -0.000688221 -0.000000068 0.000485127 13 8 0.000006442 -0.000000047 0.000118750 14 6 0.000281042 0.000007167 -0.000363007 15 1 0.000030944 0.000000329 -0.000037225 16 1 0.000023816 0.000000518 -0.000032064 17 6 0.000281039 -0.000007126 -0.000362992 18 1 0.000023830 -0.000000513 -0.000032073 19 1 0.000030934 -0.000000316 -0.000037207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843378 RMS 0.000202152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005961894 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.25922 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858367 -0.744079 -0.908561 2 6 0 0.858372 0.744176 -0.908471 3 6 0 1.925034 1.416492 -0.146613 4 6 0 2.869757 0.729108 0.523157 5 6 0 2.869759 -0.729200 0.523059 6 6 0 1.925034 -1.416495 -0.146800 7 1 0 1.912359 2.506645 -0.154525 8 1 0 3.657959 1.228964 1.084666 9 1 0 3.657965 -1.229129 1.084496 10 1 0 1.912362 -2.506647 -0.154858 11 16 0 -2.037459 -0.000020 0.742462 12 8 0 -1.738807 -0.000141 2.114755 13 8 0 -3.158926 0.000026 -0.105611 14 6 0 -0.063807 -1.470872 -1.562009 15 1 0 -0.866033 -1.043149 -2.147287 16 1 0 -0.072636 -2.550970 -1.569553 17 6 0 -0.063786 1.471054 -1.561845 18 1 0 -0.072607 2.551153 -1.569259 19 1 0 -0.866006 1.043408 -2.147189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346697 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 H 3.499525 2.187606 1.090255 2.129671 3.441863 8 H 3.962773 3.470634 2.134068 1.089224 2.184277 9 H 3.470634 3.962773 3.393817 2.184277 1.089224 10 H 2.187606 3.499525 3.923168 3.441863 2.129671 11 S 3.415451 3.415442 4.300966 4.965934 4.965947 12 O 4.054528 4.054533 4.532589 4.929894 4.929899 13 O 4.163781 4.163776 5.277756 6.105075 6.105084 14 C 1.343736 2.486758 3.780966 4.218250 3.674697 15 H 2.144164 2.775387 4.224049 4.922225 4.602766 16 H 2.137412 3.487376 4.664354 4.878117 4.044201 17 C 2.486758 1.343736 2.441570 3.674697 4.218250 18 H 3.487376 2.137412 2.702211 4.044201 4.878117 19 H 2.775386 2.144164 3.454185 4.602766 4.922225 6 7 8 9 10 6 C 0.000000 7 H 3.923168 0.000000 8 H 3.393817 2.493026 0.000000 9 H 2.134068 4.305615 2.458094 0.000000 10 H 1.090255 5.013292 4.305615 2.493026 0.000000 11 S 4.300993 4.763299 5.836548 5.836570 4.763344 12 O 4.532596 4.976406 5.629997 5.630008 4.976419 13 O 5.277773 5.657160 7.028298 7.028313 5.657190 14 C 2.441570 4.659064 5.305238 4.573185 2.637830 15 H 3.454185 4.928651 6.006207 5.562875 3.719016 16 H 2.702211 5.614443 5.937181 4.765356 2.437938 17 C 3.780966 2.637830 4.573185 5.305238 4.659065 18 H 4.664354 2.437938 4.765356 5.937181 5.614443 19 H 4.224048 3.719016 5.562874 6.006207 4.928651 11 12 13 14 15 11 S 0.000000 12 O 1.404415 0.000000 13 O 1.406028 2.635671 0.000000 14 C 3.371838 4.299682 3.723493 0.000000 15 H 3.288010 4.473769 3.242533 1.081233 0.000000 16 H 3.963999 4.780897 4.263320 1.080161 1.799106 17 C 3.371836 4.299709 3.723498 2.941926 2.703250 18 H 3.963986 4.780929 4.263319 4.022042 3.725943 19 H 3.288027 4.473806 3.242556 2.703250 2.086557 16 17 18 19 16 H 0.000000 17 C 4.022042 0.000000 18 H 5.102124 1.080161 0.000000 19 H 3.725943 1.081233 1.799106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013247 0.5945112 0.5793062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6780498711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124100887543E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179450 -0.000004724 -0.000230108 2 6 0.000179442 0.000004757 -0.000230085 3 6 0.000085475 -0.000007093 -0.000090606 4 6 -0.000017444 0.000004425 0.000035908 5 6 -0.000017455 -0.000004430 0.000035930 6 6 0.000085469 0.000007100 -0.000090612 7 1 0.000007513 -0.000000748 -0.000008566 8 1 -0.000010795 -0.000001036 0.000009776 9 1 -0.000010796 0.000001036 0.000009778 10 1 0.000007515 0.000000749 -0.000008571 11 16 -0.000476298 0.000000034 0.000815247 12 8 -0.000671122 -0.000000070 0.000464674 13 8 0.000012709 -0.000000049 0.000112827 14 6 0.000270388 0.000006965 -0.000346736 15 1 0.000029882 0.000000260 -0.000035482 16 1 0.000022889 0.000000496 -0.000030562 17 6 0.000270406 -0.000006914 -0.000346755 18 1 0.000022878 -0.000000492 -0.000030557 19 1 0.000029894 -0.000000264 -0.000035499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815247 RMS 0.000195120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006241878 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.50351 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863800 -0.744066 -0.915471 2 6 0 0.863806 0.744164 -0.915381 3 6 0 1.927529 1.416483 -0.149415 4 6 0 2.869431 0.729109 0.524328 5 6 0 2.869433 -0.729200 0.524229 6 6 0 1.927531 -1.416486 -0.149602 7 1 0 1.915058 2.506633 -0.157628 8 1 0 3.655364 1.228958 1.089004 9 1 0 3.655371 -1.229123 1.088834 10 1 0 1.915062 -2.506635 -0.157963 11 16 0 -2.042763 -0.000020 0.751542 12 8 0 -1.753893 -0.000143 2.125973 13 8 0 -3.158973 0.000025 -0.103452 14 6 0 -0.055782 -1.470812 -1.572577 15 1 0 -0.856136 -1.042837 -2.160215 16 1 0 -0.064518 -2.550886 -1.580499 17 6 0 -0.055760 1.470995 -1.572414 18 1 0 -0.064489 2.551071 -1.580206 19 1 0 -0.856107 1.043097 -2.160118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 H 3.499502 2.187606 1.090252 2.129667 3.441857 8 H 3.962773 3.470646 2.134072 1.089219 2.184271 9 H 3.470646 3.962773 3.393807 2.184271 1.089219 10 H 2.187606 3.499502 3.923146 3.441857 2.129667 11 S 3.432294 3.432285 4.310617 4.971207 4.971221 12 O 4.081191 4.081197 4.553799 4.946938 4.946944 13 O 4.170822 4.170818 5.280244 6.104697 6.104707 14 C 1.343718 2.486697 3.780923 4.218238 3.674706 15 H 2.144022 2.775100 4.223785 4.922033 4.602659 16 H 2.137437 3.487337 4.664362 4.878188 4.044316 17 C 2.486697 1.343718 2.441584 3.674706 4.218238 18 H 3.487337 2.137437 2.702330 4.044316 4.878189 19 H 2.775100 2.144022 3.454124 4.602659 4.922033 6 7 8 9 10 6 C 0.000000 7 H 3.923146 0.000000 8 H 3.393807 2.493032 0.000000 9 H 2.134072 4.305604 2.458081 0.000000 10 H 1.090252 5.013267 4.305604 2.493033 0.000000 11 S 4.310645 4.772236 5.838914 5.838937 4.772284 12 O 4.553806 4.995994 5.643231 5.643242 4.996008 13 O 5.280261 5.659665 7.026196 7.026211 5.659696 14 C 2.441584 4.659008 5.305221 4.573201 2.637857 15 H 3.454124 4.928347 6.006006 5.562797 3.719040 16 H 2.702330 5.614426 5.937255 4.765498 2.438095 17 C 3.780923 2.637857 4.573202 5.305221 4.659008 18 H 4.664362 2.438095 4.765498 5.937255 5.614426 19 H 4.223784 3.719040 5.562797 6.006005 4.928346 11 12 13 14 15 11 S 0.000000 12 O 1.404459 0.000000 13 O 1.406038 2.635258 0.000000 14 C 3.393059 4.327322 3.735169 0.000000 15 H 3.312684 4.501620 3.258971 1.081225 0.000000 16 H 3.982309 4.806060 4.273695 1.080139 1.799150 17 C 3.393057 4.327351 3.735175 2.941807 2.702862 18 H 3.982295 4.806093 4.273695 4.021899 3.725491 19 H 3.312704 4.501660 3.258998 2.702862 2.085934 16 17 18 19 16 H 0.000000 17 C 4.021899 0.000000 18 H 5.101957 1.080139 0.000000 19 H 3.725491 1.081225 1.799150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932925 0.5927096 0.5763927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4017129102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956134931E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172659 -0.000004629 -0.000220326 2 6 0.000172668 0.000004654 -0.000220343 3 6 0.000082773 -0.000006912 -0.000087830 4 6 -0.000015673 0.000004309 0.000031747 5 6 -0.000015670 -0.000004315 0.000031738 6 6 0.000082769 0.000006923 -0.000087814 7 1 0.000007265 -0.000000729 -0.000008284 8 1 -0.000010276 -0.000001010 0.000008997 9 1 -0.000010277 0.000001009 0.000008999 10 1 0.000007263 0.000000730 -0.000008277 11 16 -0.000459552 0.000000051 0.000787237 12 8 -0.000653830 -0.000000073 0.000444234 13 8 0.000019012 -0.000000060 0.000107021 14 6 0.000259676 0.000006746 -0.000330677 15 1 0.000028806 0.000000216 -0.000033784 16 1 0.000021945 0.000000476 -0.000029089 17 6 0.000259685 -0.000006709 -0.000330680 18 1 0.000021955 -0.000000472 -0.000029094 19 1 0.000028801 -0.000000205 -0.000033774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787237 RMS 0.000188111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006552499 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.74781 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869232 -0.744053 -0.922343 2 6 0 0.869237 0.744151 -0.922253 3 6 0 1.930041 1.416473 -0.152238 4 6 0 2.869143 0.729109 0.525412 5 6 0 2.869145 -0.729201 0.525314 6 6 0 1.930042 -1.416476 -0.152425 7 1 0 1.917772 2.506621 -0.160746 8 1 0 3.652827 1.228951 1.093203 9 1 0 3.652833 -1.229117 1.093034 10 1 0 1.917775 -2.506622 -0.161079 11 16 0 -2.048068 -0.000019 0.760641 12 8 0 -1.769156 -0.000145 2.137174 13 8 0 -3.158886 0.000024 -0.101367 14 6 0 -0.047780 -1.470752 -1.583047 15 1 0 -0.846258 -1.042537 -2.173045 16 1 0 -0.056432 -2.550804 -1.591322 17 6 0 -0.047758 1.470937 -1.582884 18 1 0 -0.056402 2.550990 -1.591029 19 1 0 -0.846229 1.042799 -2.172947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 H 3.499478 2.187605 1.090250 2.129664 3.441850 8 H 3.962773 3.470657 2.134075 1.089214 2.184265 9 H 3.470657 3.962773 3.393797 2.184265 1.089214 10 H 2.187605 3.499478 3.923125 3.441850 2.129664 11 S 3.449153 3.449143 4.320318 4.976537 4.976552 12 O 4.107936 4.107943 4.575181 4.964213 4.964218 13 O 4.177725 4.177722 5.282623 6.104225 6.104233 14 C 1.343701 2.486638 3.780881 4.218226 3.674716 15 H 2.143887 2.774826 4.223532 4.921850 4.602558 16 H 2.137460 3.487298 4.664368 4.878257 4.044427 17 C 2.486638 1.343701 2.441599 3.674716 4.218226 18 H 3.487298 2.137460 2.702444 4.044427 4.878257 19 H 2.774826 2.143887 3.454067 4.602558 4.921850 6 7 8 9 10 6 C 0.000000 7 H 3.923125 0.000000 8 H 3.393797 2.493039 0.000000 9 H 2.134075 4.305594 2.458069 0.000000 10 H 1.090250 5.013243 4.305594 2.493039 0.000000 11 S 4.320347 4.781222 5.841332 5.841355 4.781269 12 O 4.575186 5.015750 5.656718 5.656728 5.015761 13 O 5.282639 5.662068 7.024009 7.024023 5.662096 14 C 2.441599 4.658952 5.305205 4.573219 2.637883 15 H 3.454067 4.928055 6.005814 5.562724 3.719063 16 H 2.702444 5.614408 5.937325 4.765634 2.438246 17 C 3.780881 2.637883 4.573219 5.305205 4.658952 18 H 4.664368 2.438246 4.765634 5.937325 5.614408 19 H 4.223532 3.719063 5.562724 6.005813 4.928055 11 12 13 14 15 11 S 0.000000 12 O 1.404506 0.000000 13 O 1.406050 2.634847 0.000000 14 C 3.414247 4.354982 3.746671 0.000000 15 H 3.337320 4.529494 3.275215 1.081219 0.000000 16 H 4.000605 4.831249 4.283913 1.080118 1.799193 17 C 3.414244 4.355012 3.746679 2.941690 2.702489 18 H 4.000591 4.831285 4.283915 4.021760 3.725057 19 H 3.337338 4.529534 3.275242 2.702488 2.085335 16 17 18 19 16 H 0.000000 17 C 4.021760 0.000000 18 H 5.101794 1.080118 0.000000 19 H 3.725057 1.081219 1.799193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854432 0.5908864 0.5734923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1277710473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125778758379E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165815 -0.000004540 -0.000210603 2 6 0.000165813 0.000004571 -0.000210597 3 6 0.000080096 -0.000006736 -0.000085065 4 6 -0.000013946 0.000004207 0.000027740 5 6 -0.000013955 -0.000004211 0.000027760 6 6 0.000080094 0.000006746 -0.000085070 7 1 0.000007010 -0.000000711 -0.000007986 8 1 -0.000009763 -0.000000981 0.000008246 9 1 -0.000009762 0.000000981 0.000008245 10 1 0.000007011 0.000000712 -0.000007990 11 16 -0.000442630 0.000000061 0.000759209 12 8 -0.000636291 -0.000000082 0.000423730 13 8 0.000025367 -0.000000058 0.000101306 14 6 0.000248869 0.000006539 -0.000314745 15 1 0.000027686 0.000000162 -0.000032073 16 1 0.000021006 0.000000457 -0.000027630 17 6 0.000248887 -0.000006497 -0.000314763 18 1 0.000021001 -0.000000454 -0.000027631 19 1 0.000027693 -0.000000163 -0.000032082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759209 RMS 0.000181098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006903606 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 10.99210 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874660 -0.744040 -0.929176 2 6 0 0.874666 0.744139 -0.929086 3 6 0 1.932571 1.416464 -0.155084 4 6 0 2.868896 0.729110 0.526409 5 6 0 2.868898 -0.729201 0.526310 6 6 0 1.932572 -1.416466 -0.155271 7 1 0 1.920500 2.506609 -0.163878 8 1 0 3.650349 1.228945 1.097261 9 1 0 3.650355 -1.229111 1.097092 10 1 0 1.920504 -2.506610 -0.164212 11 16 0 -2.053372 -0.000018 0.769759 12 8 0 -1.784606 -0.000147 2.148359 13 8 0 -3.158654 0.000022 -0.099360 14 6 0 -0.039807 -1.470694 -1.593414 15 1 0 -0.836411 -1.042249 -2.185763 16 1 0 -0.048383 -2.550724 -1.602018 17 6 0 -0.039785 1.470880 -1.593253 18 1 0 -0.048353 2.550911 -1.601726 19 1 0 -0.836381 1.042512 -2.185668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832929 2.438213 1.346697 7 H 3.499454 2.187605 1.090248 2.129660 3.441843 8 H 3.962772 3.470668 2.134079 1.089209 2.184259 9 H 3.470668 3.962772 3.393788 2.184259 1.089209 10 H 2.187605 3.499454 3.923103 3.441843 2.129661 11 S 3.466023 3.466013 4.330069 4.981924 4.981939 12 O 4.134766 4.134774 4.596742 4.981728 4.981733 13 O 4.184477 4.184474 5.284882 6.103648 6.103656 14 C 1.343685 2.486579 3.780839 4.218215 3.674726 15 H 2.143760 2.774563 4.223291 4.921675 4.602462 16 H 2.137483 3.487259 4.664373 4.878322 4.044534 17 C 2.486579 1.343685 2.441613 3.674726 4.218215 18 H 3.487259 2.137483 2.702555 4.044534 4.878322 19 H 2.774563 2.143759 3.454013 4.602462 4.921675 6 7 8 9 10 6 C 0.000000 7 H 3.923103 0.000000 8 H 3.393788 2.493045 0.000000 9 H 2.134079 4.305583 2.458056 0.000000 10 H 1.090248 5.013219 4.305583 2.493045 0.000000 11 S 4.330098 4.790252 5.843803 5.843827 4.790302 12 O 4.596747 5.035680 5.670468 5.670478 5.035691 13 O 5.284898 5.664358 7.021729 7.021743 5.664385 14 C 2.441613 4.658897 5.305190 4.573236 2.637909 15 H 3.454013 4.927775 6.005630 5.562655 3.719087 16 H 2.702554 5.614389 5.937392 4.765765 2.438391 17 C 3.780839 2.637909 4.573236 5.305190 4.658897 18 H 4.664373 2.438391 4.765765 5.937392 5.614389 19 H 4.223290 3.719087 5.562655 6.005629 4.927775 11 12 13 14 15 11 S 0.000000 12 O 1.404554 0.000000 13 O 1.406065 2.634436 0.000000 14 C 3.435392 4.382659 3.757980 0.000000 15 H 3.361897 4.557375 3.291234 1.081213 0.000000 16 H 4.018881 4.856464 4.293958 1.080098 1.799235 17 C 3.435390 4.382691 3.757989 2.941574 2.702128 18 H 4.018866 4.856502 4.293962 4.021623 3.724639 19 H 3.361917 4.557418 3.291263 2.702128 2.084760 16 17 18 19 16 H 0.000000 17 C 4.021623 0.000000 18 H 5.101635 1.080098 0.000000 19 H 3.724638 1.081213 1.799235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777775 0.5890419 0.5706059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8562991294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126568727479E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158908 -0.000004430 -0.000200883 2 6 0.000158923 0.000004451 -0.000200911 3 6 0.000077387 -0.000006549 -0.000082268 4 6 -0.000012239 0.000004084 0.000023895 5 6 -0.000012233 -0.000004090 0.000023883 6 6 0.000077374 0.000006560 -0.000082242 7 1 0.000006769 -0.000000691 -0.000007711 8 1 -0.000009248 -0.000000955 0.000007509 9 1 -0.000009252 0.000000953 0.000007513 10 1 0.000006763 0.000000693 -0.000007704 11 16 -0.000425600 0.000000070 0.000731133 12 8 -0.000618434 -0.000000085 0.000403102 13 8 0.000031811 -0.000000061 0.000095626 14 6 0.000237931 0.000006313 -0.000298883 15 1 0.000026550 0.000000127 -0.000030394 16 1 0.000020052 0.000000441 -0.000026201 17 6 0.000237935 -0.000006278 -0.000298879 18 1 0.000020063 -0.000000437 -0.000026203 19 1 0.000026542 -0.000000115 -0.000030383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731133 RMS 0.000174065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007300664 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.23639 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880081 -0.744026 -0.935966 2 6 0 0.880087 0.744126 -0.935877 3 6 0 1.935119 1.416454 -0.157955 4 6 0 2.868693 0.729110 0.527313 5 6 0 2.868694 -0.729202 0.527216 6 6 0 1.935119 -1.416456 -0.158141 7 1 0 1.923247 2.506597 -0.167030 8 1 0 3.647937 1.228938 1.101173 9 1 0 3.647942 -1.229106 1.101005 10 1 0 1.923249 -2.506598 -0.167361 11 16 0 -2.058674 -0.000017 0.778899 12 8 0 -1.800250 -0.000149 2.159527 13 8 0 -3.158263 0.000021 -0.097440 14 6 0 -0.031868 -1.470636 -1.603675 15 1 0 -0.826604 -1.041970 -2.198361 16 1 0 -0.040375 -2.550645 -1.612586 17 6 0 -0.031846 1.470824 -1.603513 18 1 0 -0.040344 2.550834 -1.612294 19 1 0 -0.826575 1.042235 -2.198263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438208 1.346698 7 H 3.499429 2.187604 1.090245 2.129658 3.441837 8 H 3.962771 3.470678 2.134083 1.089204 2.184252 9 H 3.470678 3.962771 3.393778 2.184252 1.089204 10 H 2.187604 3.499429 3.923081 3.441837 2.129658 11 S 3.482900 3.482890 4.339869 4.987370 4.987385 12 O 4.161683 4.161692 4.618492 4.999497 4.999500 13 O 4.191057 4.191055 5.287011 6.102957 6.102965 14 C 1.343670 2.486521 3.780798 4.218205 3.674736 15 H 2.143638 2.774311 4.223058 4.921508 4.602371 16 H 2.137505 3.487220 4.664376 4.878385 4.044638 17 C 2.486521 1.343670 2.441628 3.674736 4.218205 18 H 3.487220 2.137505 2.702661 4.044638 4.878385 19 H 2.774310 2.143638 3.453962 4.602371 4.921508 6 7 8 9 10 6 C 0.000000 7 H 3.923081 0.000000 8 H 3.393778 2.493052 0.000000 9 H 2.134083 4.305573 2.458044 0.000000 10 H 1.090245 5.013195 4.305573 2.493052 0.000000 11 S 4.339899 4.799332 5.846332 5.846356 4.799381 12 O 4.618494 5.055796 5.684498 5.684506 5.055802 13 O 5.287025 5.666526 7.019350 7.019363 5.666550 14 C 2.441628 4.658842 5.305174 4.573253 2.637934 15 H 3.453962 4.927506 6.005453 5.562589 3.719110 16 H 2.702661 5.614369 5.937456 4.765892 2.438531 17 C 3.780798 2.637934 4.573253 5.305174 4.658842 18 H 4.664376 2.438531 4.765892 5.937456 5.614369 19 H 4.223058 3.719110 5.562589 6.005453 4.927505 11 12 13 14 15 11 S 0.000000 12 O 1.404605 0.000000 13 O 1.406082 2.634027 0.000000 14 C 3.456489 4.410351 3.769074 0.000000 15 H 3.386405 4.585255 3.307000 1.081207 0.000000 16 H 4.037132 4.881703 4.303811 1.080080 1.799275 17 C 3.456485 4.410383 3.769085 2.941460 2.701780 18 H 4.037115 4.881743 4.303819 4.021488 3.724234 19 H 3.386422 4.585296 3.307029 2.701780 2.084206 16 17 18 19 16 H 0.000000 17 C 4.021488 0.000000 18 H 5.101479 1.080080 0.000000 19 H 3.724234 1.081207 1.799275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702968 0.5871766 0.5677341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5873774729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127325958678E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151929 -0.000004318 -0.000191180 2 6 0.000151926 0.000004348 -0.000191162 3 6 0.000074666 -0.000006360 -0.000079432 4 6 -0.000010513 0.000003972 0.000020145 5 6 -0.000010524 -0.000003975 0.000020167 6 6 0.000074657 0.000006367 -0.000079432 7 1 0.000006517 -0.000000673 -0.000007421 8 1 -0.000008732 -0.000000926 0.000006798 9 1 -0.000008731 0.000000926 0.000006796 10 1 0.000006519 0.000000673 -0.000007426 11 16 -0.000408458 0.000000077 0.000702938 12 8 -0.000600263 -0.000000087 0.000382332 13 8 0.000038326 -0.000000063 0.000090000 14 6 0.000226856 0.000006092 -0.000283063 15 1 0.000025366 0.000000080 -0.000028697 16 1 0.000019107 0.000000422 -0.000024782 17 6 0.000226878 -0.000006050 -0.000283086 18 1 0.000019099 -0.000000420 -0.000024783 19 1 0.000025375 -0.000000085 -0.000028710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702938 RMS 0.000167009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007752401 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.48068 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885493 -0.744012 -0.942712 2 6 0 0.885499 0.744113 -0.942622 3 6 0 1.937687 1.416445 -0.160850 4 6 0 2.868538 0.729110 0.528123 5 6 0 2.868539 -0.729202 0.528025 6 6 0 1.937687 -1.416446 -0.161036 7 1 0 1.926011 2.506585 -0.170200 8 1 0 3.645597 1.228932 1.104933 9 1 0 3.645603 -1.229100 1.104765 10 1 0 1.926013 -2.506585 -0.170533 11 16 0 -2.063972 -0.000016 0.788060 12 8 0 -1.816101 -0.000152 2.170675 13 8 0 -3.157699 0.000019 -0.095614 14 6 0 -0.023971 -1.470579 -1.613821 15 1 0 -0.816850 -1.041702 -2.210820 16 1 0 -0.032414 -2.550569 -1.623020 17 6 0 -0.023948 1.470768 -1.613660 18 1 0 -0.032382 2.550758 -1.622730 19 1 0 -0.816819 1.041968 -2.210725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458311 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 H 3.499405 2.187603 1.090243 2.129655 3.441830 8 H 3.962768 3.470688 2.134087 1.089199 2.184246 9 H 3.470688 3.962768 3.393768 2.184246 1.089199 10 H 2.187603 3.499405 3.923059 3.441830 2.129655 11 S 3.499778 3.499767 4.349719 4.992879 4.992894 12 O 4.188689 4.188698 4.640439 5.017533 5.017536 13 O 4.197447 4.197446 5.288996 6.102143 6.102151 14 C 1.343656 2.486464 3.780758 4.218194 3.674747 15 H 2.143523 2.774068 4.222835 4.921348 4.602284 16 H 2.137526 3.487181 4.664379 4.878445 4.044738 17 C 2.486464 1.343656 2.441642 3.674747 4.218194 18 H 3.487181 2.137526 2.702763 4.044738 4.878445 19 H 2.774067 2.143522 3.453914 4.602284 4.921347 6 7 8 9 10 6 C 0.000000 7 H 3.923059 0.000000 8 H 3.393768 2.493059 0.000000 9 H 2.134087 4.305563 2.458031 0.000000 10 H 1.090243 5.013171 4.305563 2.493059 0.000000 11 S 4.349751 4.808458 5.848923 5.848948 4.808510 12 O 4.640441 5.076103 5.698824 5.698832 5.076109 13 O 5.289009 5.668558 7.016864 7.016877 5.668581 14 C 2.441642 4.658788 5.305159 4.573269 2.637960 15 H 3.453914 4.927246 6.005284 5.562527 3.719134 16 H 2.702763 5.614349 5.937518 4.766015 2.438666 17 C 3.780758 2.637960 4.573270 5.305160 4.658788 18 H 4.664379 2.438667 4.766015 5.937518 5.614349 19 H 4.222834 3.719134 5.562526 6.005283 4.927245 11 12 13 14 15 11 S 0.000000 12 O 1.404658 0.000000 13 O 1.406101 2.633619 0.000000 14 C 3.477526 4.438051 3.779929 0.000000 15 H 3.410821 4.613114 3.322477 1.081203 0.000000 16 H 4.055349 4.906963 4.313453 1.080062 1.799313 17 C 3.477522 4.438086 3.779943 2.941347 2.701444 18 H 4.055332 4.907007 4.313464 4.021356 3.723844 19 H 3.410840 4.613160 3.322510 2.701443 2.083670 16 17 18 19 16 H 0.000000 17 C 4.021356 0.000000 18 H 5.101327 1.080062 0.000000 19 H 3.723843 1.081203 1.799313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4630031 0.5852907 0.5648777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3210923399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050356292E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144860 -0.000004202 -0.000181423 2 6 0.000144876 0.000004221 -0.000181456 3 6 0.000071927 -0.000006160 -0.000076583 4 6 -0.000008775 0.000003852 0.000016543 5 6 -0.000008773 -0.000003856 0.000016535 6 6 0.000071917 0.000006171 -0.000076561 7 1 0.000006274 -0.000000651 -0.000007143 8 1 -0.000008206 -0.000000896 0.000006098 9 1 -0.000008208 0.000000894 0.000006101 10 1 0.000006267 0.000000653 -0.000007134 11 16 -0.000391280 0.000000085 0.000674639 12 8 -0.000581765 -0.000000088 0.000361397 13 8 0.000044912 -0.000000068 0.000084434 14 6 0.000215673 0.000005844 -0.000267316 15 1 0.000024172 0.000000054 -0.000027037 16 1 0.000018136 0.000000407 -0.000023375 17 6 0.000215679 -0.000005815 -0.000267314 18 1 0.000018148 -0.000000403 -0.000023377 19 1 0.000024165 -0.000000041 -0.000027026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674639 RMS 0.000159932 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008269511 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.72497 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890892 -0.743998 -0.949409 2 6 0 0.890899 0.744100 -0.949319 3 6 0 1.940276 1.416435 -0.163773 4 6 0 2.868436 0.729110 0.528832 5 6 0 2.868437 -0.729202 0.528735 6 6 0 1.940275 -1.416437 -0.163957 7 1 0 1.928796 2.506573 -0.173394 8 1 0 3.643339 1.228925 1.108532 9 1 0 3.643344 -1.229094 1.108365 10 1 0 1.928796 -2.506573 -0.173723 11 16 0 -2.069264 -0.000015 0.797244 12 8 0 -1.832169 -0.000154 2.181803 13 8 0 -3.156947 0.000017 -0.093892 14 6 0 -0.016121 -1.470523 -1.623846 15 1 0 -0.807159 -1.041442 -2.223130 16 1 0 -0.024505 -2.550493 -1.633317 17 6 0 -0.016098 1.470713 -1.623685 18 1 0 -0.024472 2.550685 -1.633026 19 1 0 -0.807129 1.041711 -2.223033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 H 3.499380 2.187602 1.090241 2.129653 3.441824 8 H 3.962765 3.470697 2.134091 1.089193 2.184239 9 H 3.470697 3.962765 3.393758 2.184239 1.089193 10 H 2.187602 3.499380 3.923038 3.441824 2.129653 11 S 3.516651 3.516640 4.359621 4.998455 4.998471 12 O 4.215786 4.215797 4.662595 5.035854 5.035856 13 O 4.203626 4.203626 5.290823 6.101197 6.101203 14 C 1.343643 2.486408 3.780718 4.218184 3.674757 15 H 2.143412 2.773833 4.222619 4.921194 4.602202 16 H 2.137547 3.487142 4.664381 4.878503 4.044835 17 C 2.486408 1.343643 2.441657 3.674757 4.218184 18 H 3.487142 2.137547 2.702862 4.044835 4.878503 19 H 2.773833 2.143412 3.453868 4.602202 4.921193 6 7 8 9 10 6 C 0.000000 7 H 3.923038 0.000000 8 H 3.393758 2.493065 0.000000 9 H 2.134091 4.305553 2.458019 0.000000 10 H 1.090241 5.013146 4.305553 2.493065 0.000000 11 S 4.359652 4.817635 5.851584 5.851608 4.817687 12 O 4.662594 5.096616 5.713470 5.713476 5.096617 13 O 5.290834 5.670443 7.014266 7.014277 5.670463 14 C 2.441657 4.658735 5.305145 4.573286 2.637984 15 H 3.453868 4.926995 6.005120 5.562467 3.719157 16 H 2.702862 5.614328 5.937577 4.766134 2.438797 17 C 3.780718 2.637984 4.573286 5.305145 4.658735 18 H 4.664381 2.438797 4.766134 5.937577 5.614328 19 H 4.222619 3.719157 5.562467 6.005120 4.926995 11 12 13 14 15 11 S 0.000000 12 O 1.404712 0.000000 13 O 1.406122 2.633216 0.000000 14 C 3.498495 4.465756 3.790518 0.000000 15 H 3.435134 4.640944 3.337633 1.081199 0.000000 16 H 4.073525 4.932242 4.322860 1.080045 1.799350 17 C 3.498490 4.465793 3.790534 2.941236 2.701117 18 H 4.073507 4.932289 4.322874 4.021227 3.723465 19 H 3.435150 4.640989 3.337666 2.701117 2.083153 16 17 18 19 16 H 0.000000 17 C 4.021227 0.000000 18 H 5.101178 1.080045 0.000000 19 H 3.723465 1.081199 1.799350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558989 0.5833845 0.5620375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0575349855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128741859286E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137740 -0.000004066 -0.000171706 2 6 0.000137733 0.000004094 -0.000171688 3 6 0.000069180 -0.000005948 -0.000073680 4 6 -0.000006992 0.000003726 0.000013022 5 6 -0.000007004 -0.000003729 0.000013045 6 6 0.000069169 0.000005955 -0.000073679 7 1 0.000006021 -0.000000630 -0.000006851 8 1 -0.000007670 -0.000000863 0.000005420 9 1 -0.000007668 0.000000864 0.000005418 10 1 0.000006024 0.000000631 -0.000006857 11 16 -0.000374117 0.000000092 0.000646246 12 8 -0.000562966 -0.000000092 0.000340309 13 8 0.000051547 -0.000000069 0.000078959 14 6 0.000204372 0.000005597 -0.000251614 15 1 0.000022937 0.000000013 -0.000025364 16 1 0.000017178 0.000000388 -0.000021980 17 6 0.000204399 -0.000005558 -0.000251643 18 1 0.000017172 -0.000000386 -0.000021982 19 1 0.000022945 -0.000000018 -0.000025376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646246 RMS 0.000152845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008862830 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 11.96926 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896274 -0.743984 -0.956052 2 6 0 0.896281 0.744087 -0.955962 3 6 0 1.942888 1.416426 -0.166722 4 6 0 2.868394 0.729109 0.529435 5 6 0 2.868396 -0.729202 0.529338 6 6 0 1.942888 -1.416427 -0.166908 7 1 0 1.931602 2.506561 -0.176608 8 1 0 3.641172 1.228919 1.111960 9 1 0 3.641177 -1.229088 1.111792 10 1 0 1.931603 -2.506561 -0.176939 11 16 0 -2.074551 -0.000013 0.806453 12 8 0 -1.848469 -0.000157 2.192909 13 8 0 -3.155989 0.000015 -0.092286 14 6 0 -0.008328 -1.470468 -1.633739 15 1 0 -0.797546 -1.041191 -2.235272 16 1 0 -0.016658 -2.550420 -1.643466 17 6 0 -0.008303 1.470659 -1.633580 18 1 0 -0.016624 2.550613 -1.643177 19 1 0 -0.797514 1.041461 -2.235178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438192 1.346700 7 H 3.499354 2.187601 1.090239 2.129651 3.441817 8 H 3.962762 3.470705 2.134094 1.089188 2.184232 9 H 3.470705 3.962762 3.393748 2.184232 1.089188 10 H 2.187601 3.499354 3.923016 3.441817 2.129651 11 S 3.533513 3.533502 4.369575 5.004105 5.004121 12 O 4.242976 4.242987 4.684971 5.054481 5.054482 13 O 4.209568 4.209569 5.292476 6.100107 6.100113 14 C 1.343631 2.486353 3.780679 4.218174 3.674768 15 H 2.143307 2.773608 4.222412 4.921046 4.602123 16 H 2.137567 3.487104 4.664382 4.878559 4.044928 17 C 2.486353 1.343631 2.441671 3.674768 4.218174 18 H 3.487104 2.137567 2.702958 4.044929 4.878559 19 H 2.773608 2.143307 3.453825 4.602123 4.921045 6 7 8 9 10 6 C 0.000000 7 H 3.923016 0.000000 8 H 3.393748 2.493072 0.000000 9 H 2.134094 4.305543 2.458007 0.000000 10 H 1.090239 5.013122 4.305543 2.493072 0.000000 11 S 4.369607 4.826861 5.854323 5.854349 4.826915 12 O 4.684969 5.117341 5.728459 5.728464 5.117341 13 O 5.292487 5.672166 7.011548 7.011559 5.672185 14 C 2.441671 4.658682 5.305130 4.573302 2.638008 15 H 3.453825 4.926753 6.004963 5.562411 3.719180 16 H 2.702958 5.614307 5.937634 4.766248 2.438923 17 C 3.780679 2.638009 4.573303 5.305130 4.658682 18 H 4.664382 2.438923 4.766249 5.937634 5.614307 19 H 4.222411 3.719180 5.562410 6.004963 4.926752 11 12 13 14 15 11 S 0.000000 12 O 1.404768 0.000000 13 O 1.406144 2.632817 0.000000 14 C 3.519382 4.493458 3.800811 0.000000 15 H 3.459319 4.668723 3.352425 1.081196 0.000000 16 H 4.091650 4.957534 4.332006 1.080028 1.799387 17 C 3.519377 4.493498 3.800830 2.941127 2.700802 18 H 4.091631 4.957584 4.332023 4.021100 3.723100 19 H 3.459337 4.668772 3.352462 2.700802 2.082653 16 17 18 19 16 H 0.000000 17 C 4.021100 0.000000 18 H 5.101033 1.080028 0.000000 19 H 3.723100 1.081196 1.799387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489873 0.5814581 0.5592142 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968070007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400461588E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130549 -0.000003931 -0.000161944 2 6 0.000130566 0.000003949 -0.000161977 3 6 0.000066420 -0.000005721 -0.000070765 4 6 -0.000005173 0.000003596 0.000009637 5 6 -0.000005171 -0.000003598 0.000009629 6 6 0.000066410 0.000005732 -0.000070742 7 1 0.000005777 -0.000000607 -0.000006569 8 1 -0.000007119 -0.000000830 0.000004756 9 1 -0.000007122 0.000000828 0.000004760 10 1 0.000005771 0.000000608 -0.000006561 11 16 -0.000357024 0.000000101 0.000617787 12 8 -0.000543916 -0.000000094 0.000319078 13 8 0.000058197 -0.000000072 0.000073636 14 6 0.000193011 0.000005325 -0.000236034 15 1 0.000021697 -0.000000008 -0.000023730 16 1 0.000016201 0.000000371 -0.000020601 17 6 0.000193022 -0.000005300 -0.000236037 18 1 0.000016212 -0.000000367 -0.000020603 19 1 0.000021692 0.000000020 -0.000023721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617787 RMS 0.000145763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009549049 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21355 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901636 -0.743970 -0.962635 2 6 0 0.901643 0.744074 -0.962547 3 6 0 1.945526 1.416417 -0.169702 4 6 0 2.868421 0.729109 0.529924 5 6 0 2.868422 -0.729201 0.529827 6 6 0 1.945524 -1.416417 -0.169886 7 1 0 1.934433 2.506549 -0.179849 8 1 0 3.639110 1.228912 1.115205 9 1 0 3.639114 -1.229082 1.115038 10 1 0 1.934432 -2.506549 -0.180176 11 16 0 -2.079830 -0.000012 0.815686 12 8 0 -1.865016 -0.000161 2.203989 13 8 0 -3.154807 0.000012 -0.090807 14 6 0 -0.000598 -1.470414 -1.643493 15 1 0 -0.788023 -1.040949 -2.247233 16 1 0 -0.008879 -2.550349 -1.653460 17 6 0 -0.000573 1.470607 -1.643333 18 1 0 -0.008843 2.550543 -1.653172 19 1 0 -0.787992 1.041221 -2.247137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 H 3.499329 2.187600 1.090237 2.129649 3.441810 8 H 3.962758 3.470713 2.134098 1.089183 2.184224 9 H 3.470713 3.962758 3.393739 2.184224 1.089183 10 H 2.187600 3.499329 3.922995 3.441810 2.129650 11 S 3.550357 3.550345 4.379583 5.009837 5.009853 12 O 4.270260 4.270273 4.707582 5.073436 5.073436 13 O 4.215248 4.215251 5.293941 6.098866 6.098871 14 C 1.343620 2.486299 3.780641 4.218165 3.674778 15 H 2.143207 2.773391 4.222212 4.920904 4.602048 16 H 2.137587 3.487066 4.664382 4.878613 4.045019 17 C 2.486299 1.343620 2.441685 3.674778 4.218165 18 H 3.487066 2.137587 2.703051 4.045019 4.878613 19 H 2.773390 2.143207 3.453784 4.602047 4.920903 6 7 8 9 10 6 C 0.000000 7 H 3.922995 0.000000 8 H 3.393738 2.493079 0.000000 9 H 2.134098 4.305533 2.457994 0.000000 10 H 1.090237 5.013098 4.305533 2.493080 0.000000 11 S 4.379615 4.836139 5.857153 5.857179 4.836193 12 O 4.707577 5.138296 5.743820 5.743823 5.138290 13 O 5.293949 5.673713 7.008707 7.008716 5.673728 14 C 2.441685 4.658630 5.305116 4.573318 2.638032 15 H 3.453785 4.926519 6.004812 5.562356 3.719202 16 H 2.703051 5.614286 5.937688 4.766360 2.439045 17 C 3.780641 2.638032 4.573318 5.305116 4.658630 18 H 4.664382 2.439045 4.766360 5.937688 5.614286 19 H 4.222211 3.719202 5.562356 6.004812 4.926519 11 12 13 14 15 11 S 0.000000 12 O 1.404824 0.000000 13 O 1.406167 2.632423 0.000000 14 C 3.540176 4.521152 3.810777 0.000000 15 H 3.483359 4.696438 3.366814 1.081194 0.000000 16 H 4.109713 4.982832 4.340863 1.080012 1.799422 17 C 3.540170 4.521193 3.810797 2.941021 2.700498 18 H 4.109693 4.982886 4.340884 4.020977 3.722747 19 H 3.483374 4.696486 3.366851 2.700497 2.082170 16 17 18 19 16 H 0.000000 17 C 4.020977 0.000000 18 H 5.100891 1.080012 0.000000 19 H 3.722747 1.081194 1.799422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422726 0.5795114 0.5564086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390199134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026238722E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 0.000123356 -0.000003778 -0.000152270 2 6 0.000123354 0.000003805 -0.000152256 3 6 0.000063662 -0.000005482 -0.000067809 4 6 -0.000003292 0.000003443 0.000006345 5 6 -0.000003300 -0.000003444 0.000006363 6 6 0.000063649 0.000005487 -0.000067805 7 1 0.000005526 -0.000000583 -0.000006274 8 1 -0.000006561 -0.000000792 0.000004120 9 1 -0.000006559 0.000000793 0.000004117 10 1 0.000005528 0.000000583 -0.000006278 11 16 -0.000340108 0.000000107 0.000589341 12 8 -0.000524639 -0.000000096 0.000297725 13 8 0.000064842 -0.000000073 0.000068496 14 6 0.000181595 0.000005056 -0.000220561 15 1 0.000020424 -0.000000045 -0.000022090 16 1 0.000015239 0.000000351 -0.000019235 17 6 0.000181620 -0.000005021 -0.000220589 18 1 0.000015234 -0.000000350 -0.000019240 19 1 0.000020433 0.000000039 -0.000022102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589341 RMS 0.000138709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010345167 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45784 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906971 -0.743956 -0.969154 2 6 0 0.906978 0.744061 -0.969065 3 6 0 1.948190 1.416407 -0.172711 4 6 0 2.868524 0.729108 0.530292 5 6 0 2.868525 -0.729201 0.530195 6 6 0 1.948189 -1.416408 -0.172895 7 1 0 1.937288 2.506538 -0.183112 8 1 0 3.637166 1.228906 1.118254 9 1 0 3.637170 -1.229075 1.118087 10 1 0 1.937288 -2.506536 -0.183441 11 16 0 -2.085101 -0.000010 0.824944 12 8 0 -1.881824 -0.000164 2.215041 13 8 0 -3.153382 0.000010 -0.089468 14 6 0 0.007057 -1.470362 -1.653093 15 1 0 -0.778609 -1.040716 -2.258989 16 1 0 -0.001178 -2.550280 -1.663288 17 6 0 0.007083 1.470556 -1.652935 18 1 0 -0.001141 2.550475 -1.663002 19 1 0 -0.778576 1.040989 -2.258896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473212 2.526980 2.832815 2.438181 1.346703 7 H 3.499303 2.187598 1.090234 2.129648 3.441804 8 H 3.962754 3.470720 2.134101 1.089177 2.184217 9 H 3.470720 3.962754 3.393728 2.184217 1.089177 10 H 2.187598 3.499303 3.922974 3.441804 2.129648 11 S 3.567175 3.567162 4.389645 5.015658 5.015676 12 O 4.297639 4.297653 4.730438 5.092742 5.092742 13 O 4.220640 4.220643 5.295200 6.097461 6.097466 14 C 1.343609 2.486246 3.780604 4.218155 3.674788 15 H 2.143111 2.773182 4.222019 4.920767 4.601976 16 H 2.137607 3.487029 4.664382 4.878665 4.045107 17 C 2.486246 1.343609 2.441698 3.674788 4.218155 18 H 3.487029 2.137607 2.703140 4.045107 4.878665 19 H 2.773181 2.143111 3.453746 4.601975 4.920767 6 7 8 9 10 6 C 0.000000 7 H 3.922974 0.000000 8 H 3.393728 2.493087 0.000000 9 H 2.134101 4.305523 2.457981 0.000000 10 H 1.090234 5.013074 4.305523 2.493087 0.000000 11 S 4.389680 4.845468 5.860085 5.860113 4.845526 12 O 4.730432 5.159487 5.759584 5.759586 5.159480 13 O 5.295208 5.675065 7.005734 7.005743 5.675079 14 C 2.441698 4.658580 5.305101 4.573333 2.638053 15 H 3.453746 4.926294 6.004667 5.562304 3.719224 16 H 2.703140 5.614265 5.937740 4.766466 2.439162 17 C 3.780604 2.638054 4.573334 5.305101 4.658580 18 H 4.664382 2.439162 4.766467 5.937741 5.614265 19 H 4.222019 3.719224 5.562304 6.004666 4.926293 11 12 13 14 15 11 S 0.000000 12 O 1.404881 0.000000 13 O 1.406191 2.632037 0.000000 14 C 3.560860 4.548825 3.820378 0.000000 15 H 3.507225 4.724063 3.380751 1.081193 0.000000 16 H 4.127700 5.008129 4.349400 1.079997 1.799456 17 C 3.560854 4.548870 3.820402 2.940918 2.700204 18 H 4.127679 5.008187 4.349425 4.020857 3.722406 19 H 3.507243 4.724116 3.380793 2.700203 2.081704 16 17 18 19 16 H 0.000000 17 C 4.020857 0.000000 18 H 5.100754 1.079997 0.000000 19 H 3.722406 1.081193 1.799456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357594 0.5775445 0.5536214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2842994006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619364819E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116152 -0.000003619 -0.000142602 2 6 0.000116166 0.000003632 -0.000142634 3 6 0.000060907 -0.000005223 -0.000064859 4 6 -0.000001368 0.000003290 0.000003197 5 6 -0.000001369 -0.000003290 0.000003194 6 6 0.000060900 0.000005233 -0.000064841 7 1 0.000005282 -0.000000555 -0.000005988 8 1 -0.000005986 -0.000000754 0.000003501 9 1 -0.000005989 0.000000753 0.000003506 10 1 0.000005277 0.000000556 -0.000005981 11 16 -0.000323443 0.000000117 0.000560966 12 8 -0.000505199 -0.000000099 0.000276274 13 8 0.000071446 -0.000000077 0.000063612 14 6 0.000170182 0.000004753 -0.000205279 15 1 0.000019154 -0.000000056 -0.000020498 16 1 0.000014265 0.000000333 -0.000017895 17 6 0.000170199 -0.000004733 -0.000205289 18 1 0.000014276 -0.000000330 -0.000017895 19 1 0.000019148 0.000000068 -0.000020490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560966 RMS 0.000131705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011276534 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70213 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912276 -0.743942 -0.975599 2 6 0 0.912284 0.744047 -0.975511 3 6 0 1.950886 1.416398 -0.175753 4 6 0 2.868715 0.729108 0.530529 5 6 0 2.868715 -0.729200 0.530433 6 6 0 1.950884 -1.416398 -0.175935 7 1 0 1.940173 2.506526 -0.186403 8 1 0 3.635358 1.228899 1.121089 9 1 0 3.635361 -1.229069 1.120924 10 1 0 1.940171 -2.506524 -0.186729 11 16 0 -2.090362 -0.000007 0.834227 12 8 0 -1.898911 -0.000168 2.226059 13 8 0 -3.151692 0.000007 -0.088281 14 6 0 0.014627 -1.470311 -1.662527 15 1 0 -0.769319 -1.040490 -2.270523 16 1 0 0.006435 -2.550213 -1.672937 17 6 0 0.014654 1.470507 -1.662369 18 1 0 0.006473 2.550409 -1.672652 19 1 0 -0.769286 1.040765 -2.270429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469009 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 H 3.499278 2.187596 1.090232 2.129647 3.441797 8 H 3.962749 3.470727 2.134104 1.089171 2.184209 9 H 3.470727 3.962749 3.393718 2.184209 1.089171 10 H 2.187596 3.499278 3.922952 3.441797 2.129647 11 S 3.583957 3.583944 4.399767 5.021582 5.021600 12 O 4.325112 4.325128 4.753557 5.112429 5.112426 13 O 4.225711 4.225716 5.296237 6.095885 6.095889 14 C 1.343598 2.486195 3.780567 4.218146 3.674798 15 H 2.143019 2.772980 4.221834 4.920636 4.601907 16 H 2.137626 3.486992 4.664382 4.878715 4.045192 17 C 2.486195 1.343598 2.441711 3.674798 4.218146 18 H 3.486992 2.137626 2.703227 4.045192 4.878715 19 H 2.772980 2.143019 3.453709 4.601907 4.920636 6 7 8 9 10 6 C 0.000000 7 H 3.922952 0.000000 8 H 3.393718 2.493094 0.000000 9 H 2.134104 4.305512 2.457969 0.000000 10 H 1.090232 5.013050 4.305512 2.493094 0.000000 11 S 4.399802 4.854854 5.863137 5.863164 4.854912 12 O 4.753547 5.180932 5.775786 5.775785 5.180919 13 O 5.296241 5.676210 7.002628 7.002635 5.676219 14 C 2.441711 4.658530 5.305087 4.573348 2.638074 15 H 3.453709 4.926076 6.004526 5.562255 3.719245 16 H 2.703227 5.614244 5.937790 4.766570 2.439274 17 C 3.780568 2.638074 4.573348 5.305087 4.658530 18 H 4.664382 2.439274 4.766570 5.937791 5.614244 19 H 4.221833 3.719245 5.562254 6.004526 4.926076 11 12 13 14 15 11 S 0.000000 12 O 1.404938 0.000000 13 O 1.406216 2.631659 0.000000 14 C 3.581418 4.576468 3.829578 0.000000 15 H 3.530896 4.751579 3.394189 1.081192 0.000000 16 H 4.145597 5.033413 4.357582 1.079983 1.799490 17 C 3.581410 4.576515 3.829604 2.940818 2.699921 18 H 4.145574 5.033476 4.357613 4.020742 3.722078 19 H 3.530912 4.751632 3.394232 2.699920 2.081256 16 17 18 19 16 H 0.000000 17 C 4.020742 0.000000 18 H 5.100622 1.079982 0.000000 19 H 3.722078 1.081192 1.799490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294538 0.5755574 0.5508536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0327850527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180125514E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108998 -0.000003439 -0.000133071 2 6 0.000109000 0.000003464 -0.000133062 3 6 0.000058176 -0.000004947 -0.000061896 4 6 0.000000614 0.000003107 0.000000168 5 6 0.000000607 -0.000003107 0.000000182 6 6 0.000058160 0.000004952 -0.000061887 7 1 0.000005037 -0.000000529 -0.000005695 8 1 -0.000005404 -0.000000711 0.000002913 9 1 -0.000005403 0.000000712 0.000002910 10 1 0.000005038 0.000000529 -0.000005698 11 16 -0.000307116 0.000000123 0.000532757 12 8 -0.000485658 -0.000000102 0.000254741 13 8 0.000077979 -0.000000078 0.000059046 14 6 0.000158801 0.000004453 -0.000190198 15 1 0.000017862 -0.000000083 -0.000018919 16 1 0.000013307 0.000000311 -0.000016565 17 6 0.000158829 -0.000004422 -0.000190226 18 1 0.000013302 -0.000000310 -0.000016569 19 1 0.000017871 0.000000076 -0.000018931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532757 RMS 0.000124778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012371980 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94641 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917546 -0.743928 -0.981964 2 6 0 0.917554 0.744034 -0.981876 3 6 0 1.953616 1.416389 -0.178826 4 6 0 2.869004 0.729107 0.530626 5 6 0 2.869005 -0.729200 0.530530 6 6 0 1.953614 -1.416388 -0.179009 7 1 0 1.943089 2.506514 -0.189720 8 1 0 3.633702 1.228893 1.123697 9 1 0 3.633706 -1.229063 1.123531 10 1 0 1.943087 -2.506512 -0.190047 11 16 0 -2.095614 -0.000005 0.843534 12 8 0 -1.916297 -0.000172 2.237038 13 8 0 -3.149717 0.000004 -0.087261 14 6 0 0.022099 -1.470263 -1.671778 15 1 0 -0.760174 -1.040274 -2.281806 16 1 0 0.013946 -2.550149 -1.682391 17 6 0 0.022127 1.470460 -1.671622 18 1 0 0.013986 2.550346 -1.682109 19 1 0 -0.760138 1.040550 -2.281715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469018 1.346705 0.000000 5 C 2.469018 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438170 1.346705 7 H 3.499252 2.187594 1.090230 2.129646 3.441790 8 H 3.962744 3.470733 2.134107 1.089165 2.184201 9 H 3.470733 3.962744 3.393708 2.184201 1.089165 10 H 2.187594 3.499252 3.922931 3.441791 2.129646 11 S 3.600693 3.600680 4.409949 5.027619 5.027637 12 O 4.352679 4.352696 4.776952 5.132523 5.132520 13 O 4.230432 4.230438 5.297031 6.094127 6.094130 14 C 1.343589 2.486145 3.780532 4.218137 3.674807 15 H 2.142931 2.772786 4.221655 4.920510 4.601841 16 H 2.137644 3.486957 4.664381 4.878762 4.045274 17 C 2.486145 1.343589 2.441723 3.674807 4.218138 18 H 3.486957 2.137644 2.703310 4.045274 4.878763 19 H 2.772786 2.142931 3.453674 4.601841 4.920510 6 7 8 9 10 6 C 0.000000 7 H 3.922931 0.000000 8 H 3.393708 2.493101 0.000000 9 H 2.134107 4.305502 2.457956 0.000000 10 H 1.090230 5.013026 4.305502 2.493101 0.000000 11 S 4.409986 4.864296 5.866323 5.866352 4.864357 12 O 4.776941 5.202642 5.792462 5.792461 5.202627 13 O 5.297034 5.677126 6.999383 6.999390 5.677133 14 C 2.441723 4.658482 5.305073 4.573361 2.638093 15 H 3.453674 4.925867 6.004392 5.562207 3.719265 16 H 2.703309 5.614223 5.937838 4.766669 2.439382 17 C 3.780532 2.638093 4.573361 5.305073 4.658482 18 H 4.664381 2.439382 4.766669 5.937838 5.614223 19 H 4.221655 3.719265 5.562207 6.004391 4.925866 11 12 13 14 15 11 S 0.000000 12 O 1.404995 0.000000 13 O 1.406241 2.631292 0.000000 14 C 3.601827 4.604062 3.838332 0.000000 15 H 3.554336 4.778952 3.407069 1.081192 0.000000 16 H 4.163384 5.058670 4.365373 1.079968 1.799522 17 C 3.601819 4.604114 3.838363 2.940723 2.699649 18 H 4.163360 5.058739 4.365409 4.020631 3.721762 19 H 3.554354 4.779010 3.407117 2.699648 2.080824 16 17 18 19 16 H 0.000000 17 C 4.020631 0.000000 18 H 5.100495 1.079968 0.000000 19 H 3.721762 1.081192 1.799523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233628 0.5735497 0.5481060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846367107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708924829E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101887 -0.000003246 -0.000123624 2 6 0.000101898 0.000003259 -0.000123652 3 6 0.000055492 -0.000004646 -0.000058942 4 6 0.000002626 0.000002928 -0.000002712 5 6 0.000002625 -0.000002926 -0.000002713 6 6 0.000055482 0.000004656 -0.000058923 7 1 0.000004798 -0.000000497 -0.000005408 8 1 -0.000004809 -0.000000667 0.000002346 9 1 -0.000004810 0.000000666 0.000002350 10 1 0.000004794 0.000000498 -0.000005402 11 16 -0.000291198 0.000000133 0.000504746 12 8 -0.000466078 -0.000000106 0.000233206 13 8 0.000084385 -0.000000081 0.000054865 14 6 0.000147510 0.000004133 -0.000175404 15 1 0.000016579 -0.000000091 -0.000017386 16 1 0.000012352 0.000000290 -0.000015273 17 6 0.000147529 -0.000004117 -0.000175419 18 1 0.000012363 -0.000000287 -0.000015275 19 1 0.000016575 0.000000102 -0.000017379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504746 RMS 0.000117954 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013652276 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19070 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922773 -0.743914 -0.988238 2 6 0 0.922781 0.744021 -0.988151 3 6 0 1.956385 1.416380 -0.181935 4 6 0 2.869407 0.729106 0.530571 5 6 0 2.869407 -0.729199 0.530475 6 6 0 1.956381 -1.416379 -0.182116 7 1 0 1.946041 2.506502 -0.193066 8 1 0 3.632223 1.228886 1.126054 9 1 0 3.632225 -1.229057 1.125889 10 1 0 1.946037 -2.506500 -0.193390 11 16 0 -2.100855 -0.000002 0.852862 12 8 0 -1.933999 -0.000176 2.247971 13 8 0 -3.147433 0.000001 -0.086424 14 6 0 0.029459 -1.470217 -1.680829 15 1 0 -0.751195 -1.040066 -2.292815 16 1 0 0.021342 -2.550087 -1.691634 17 6 0 0.029489 1.470415 -1.680673 18 1 0 0.021384 2.550286 -1.691353 19 1 0 -0.751159 1.040344 -2.292724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832758 2.438164 1.346707 7 H 3.499226 2.187592 1.090228 2.129645 3.441784 8 H 3.962738 3.470739 2.134109 1.089159 2.184193 9 H 3.470739 3.962738 3.393697 2.184193 1.089159 10 H 2.187592 3.499226 3.922910 3.441784 2.129646 11 S 3.617372 3.617358 4.420196 5.033783 5.033802 12 O 4.380335 4.380354 4.800641 5.153060 5.153055 13 O 4.234767 4.234775 5.297566 6.092179 6.092180 14 C 1.343579 2.486097 3.780498 4.218129 3.674816 15 H 2.142847 2.772600 4.221484 4.920390 4.601778 16 H 2.137663 3.486923 4.664380 4.878809 4.045352 17 C 2.486097 1.343579 2.441734 3.674816 4.218129 18 H 3.486922 2.137663 2.703389 4.045352 4.878809 19 H 2.772600 2.142847 3.453640 4.601778 4.920389 6 7 8 9 10 6 C 0.000000 7 H 3.922910 0.000000 8 H 3.393697 2.493108 0.000000 9 H 2.134109 4.305492 2.457943 0.000000 10 H 1.090228 5.013001 4.305492 2.493108 0.000000 11 S 4.420234 4.873797 5.869666 5.869696 4.873859 12 O 4.800626 5.224635 5.809657 5.809653 5.224612 13 O 5.297566 5.677799 6.995999 6.996003 5.677801 14 C 2.441734 4.658435 5.305059 4.573374 2.638110 15 H 3.453640 4.925665 6.004262 5.562161 3.719284 16 H 2.703389 5.614202 5.937883 4.766764 2.439485 17 C 3.780498 2.638110 4.573374 5.305059 4.658435 18 H 4.664380 2.439485 4.766764 5.937884 5.614202 19 H 4.221484 3.719284 5.562160 6.004261 4.925664 11 12 13 14 15 11 S 0.000000 12 O 1.405051 0.000000 13 O 1.406266 2.630935 0.000000 14 C 3.622066 4.631593 3.846598 0.000000 15 H 3.577513 4.806155 3.419336 1.081193 0.000000 16 H 4.181043 5.083886 4.372732 1.079955 1.799554 17 C 3.622056 4.631648 3.846632 2.940631 2.699388 18 H 4.181017 5.083960 4.372774 4.020525 3.721459 19 H 3.577529 4.806215 3.419386 2.699388 2.080409 16 17 18 19 16 H 0.000000 17 C 4.020525 0.000000 18 H 5.100373 1.079954 0.000000 19 H 3.721459 1.081193 1.799554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174947 0.5715214 0.5453798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400320042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206289032E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094880 -0.000003033 -0.000114372 2 6 0.000094883 0.000003057 -0.000114367 3 6 0.000052855 -0.000004331 -0.000055996 4 6 0.000004689 0.000002733 -0.000005459 5 6 0.000004682 -0.000002732 -0.000005446 6 6 0.000052840 0.000004336 -0.000055988 7 1 0.000004561 -0.000000463 -0.000005116 8 1 -0.000004206 -0.000000619 0.000001815 9 1 -0.000004206 0.000000620 0.000001813 10 1 0.000004562 0.000000464 -0.000005119 11 16 -0.000275788 0.000000145 0.000477046 12 8 -0.000446526 -0.000000112 0.000211672 13 8 0.000090644 -0.000000085 0.000051136 14 6 0.000136341 0.000003813 -0.000160903 15 1 0.000015287 -0.000000110 -0.000015880 16 1 0.000011420 0.000000267 -0.000014004 17 6 0.000136371 -0.000003786 -0.000160935 18 1 0.000011415 -0.000000266 -0.000014008 19 1 0.000015295 0.000000103 -0.000015890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477046 RMS 0.000111262 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015164881 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43498 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927951 -0.743901 -0.994410 2 6 0 0.927960 0.744009 -0.994324 3 6 0 1.959196 1.416371 -0.185077 4 6 0 2.869938 0.729105 0.530351 5 6 0 2.869938 -0.729198 0.530255 6 6 0 1.959192 -1.416369 -0.185259 7 1 0 1.949032 2.506490 -0.196439 8 1 0 3.630942 1.228879 1.128141 9 1 0 3.630945 -1.229050 1.127976 10 1 0 1.949028 -2.506487 -0.196763 11 16 0 -2.106085 0.000001 0.862210 12 8 0 -1.952038 -0.000181 2.258847 13 8 0 -3.144816 -0.000003 -0.085783 14 6 0 0.036692 -1.470173 -1.689657 15 1 0 -0.742408 -1.039866 -2.303515 16 1 0 0.028609 -2.550028 -1.700645 17 6 0 0.036723 1.470372 -1.689504 18 1 0 0.028653 2.550228 -1.700366 19 1 0 -0.742370 1.040145 -2.303427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832739 2.438158 1.346708 7 H 3.499200 2.187590 1.090226 2.129645 3.441777 8 H 3.962732 3.470745 2.134111 1.089153 2.184184 9 H 3.470745 3.962732 3.393686 2.184184 1.089153 10 H 2.187590 3.499200 3.922888 3.441777 2.129645 11 S 3.633979 3.633963 4.430510 5.040091 5.040111 12 O 4.408076 4.408098 4.824639 5.174071 5.174065 13 O 4.238681 4.238690 5.297820 6.090031 6.090032 14 C 1.343571 2.486050 3.780465 4.218121 3.674825 15 H 2.142767 2.772421 4.221320 4.920274 4.601718 16 H 2.137681 3.486889 4.664378 4.878853 4.045428 17 C 2.486050 1.343571 2.441745 3.674825 4.218121 18 H 3.486889 2.137681 2.703466 4.045428 4.878853 19 H 2.772421 2.142767 3.453608 4.601718 4.920274 6 7 8 9 10 6 C 0.000000 7 H 3.922888 0.000000 8 H 3.393686 2.493115 0.000000 9 H 2.134111 4.305481 2.457930 0.000000 10 H 1.090226 5.012977 4.305481 2.493115 0.000000 11 S 4.430550 4.883359 5.873188 5.873220 4.883425 12 O 4.824621 5.246921 5.827414 5.827409 5.246895 13 O 5.297819 5.678207 6.992471 6.992475 5.678206 14 C 2.441744 4.658389 5.305045 4.573385 2.638126 15 H 3.453608 4.925471 6.004137 5.562116 3.719302 16 H 2.703466 5.614181 5.937927 4.766854 2.439583 17 C 3.780465 2.638126 4.573385 5.305045 4.658389 18 H 4.664378 2.439583 4.766855 5.937927 5.614181 19 H 4.221319 3.719302 5.562116 6.004137 4.925470 11 12 13 14 15 11 S 0.000000 12 O 1.405107 0.000000 13 O 1.406291 2.630591 0.000000 14 C 3.642105 4.659035 3.854323 0.000000 15 H 3.600382 4.833146 3.430920 1.081195 0.000000 16 H 4.198546 5.109037 4.379615 1.079941 1.799586 17 C 3.642096 4.659096 3.854362 2.940545 2.699139 18 H 4.198519 5.109119 4.379664 4.020423 3.721169 19 H 3.600400 4.833211 3.430976 2.699138 2.080011 16 17 18 19 16 H 0.000000 17 C 4.020423 0.000000 18 H 5.100256 1.079941 0.000000 19 H 3.721169 1.081195 1.799586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118593 0.5694721 0.5426761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991752296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672866583E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-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 0.000088017 -0.000002809 -0.000105276 2 6 0.000088024 0.000002821 -0.000105300 3 6 0.000050269 -0.000003988 -0.000053109 4 6 0.000006781 0.000002514 -0.000008027 5 6 0.000006784 -0.000002510 -0.000008033 6 6 0.000050257 0.000003996 -0.000053089 7 1 0.000004331 -0.000000429 -0.000004834 8 1 -0.000003595 -0.000000568 0.000001313 9 1 -0.000003596 0.000000567 0.000001315 10 1 0.000004329 0.000000430 -0.000004830 11 16 -0.000260974 0.000000155 0.000449746 12 8 -0.000427061 -0.000000116 0.000190172 13 8 0.000096722 -0.000000089 0.000047921 14 6 0.000125337 0.000003468 -0.000146771 15 1 0.000014011 -0.000000108 -0.000014432 16 1 0.000010491 0.000000244 -0.000012772 17 6 0.000125362 -0.000003454 -0.000146792 18 1 0.000010501 -0.000000242 -0.000012773 19 1 0.000014010 0.000000118 -0.000014429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449746 RMS 0.000104732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016952556 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67927 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933073 -0.743887 -1.000468 2 6 0 0.933082 0.743996 -1.000382 3 6 0 1.962056 1.416361 -0.188258 4 6 0 2.870614 0.729104 0.529952 5 6 0 2.870614 -0.729197 0.529857 6 6 0 1.962051 -1.416359 -0.188438 7 1 0 1.952068 2.506478 -0.199844 8 1 0 3.629889 1.228872 1.129931 9 1 0 3.629891 -1.229044 1.129767 10 1 0 1.952061 -2.506474 -0.200165 11 16 0 -2.111303 0.000005 0.871573 12 8 0 -1.970437 -0.000187 2.269656 13 8 0 -3.141840 -0.000007 -0.085357 14 6 0 0.043779 -1.470131 -1.698240 15 1 0 -0.733840 -1.039675 -2.313873 16 1 0 0.035727 -2.549972 -1.709399 17 6 0 0.043811 1.470332 -1.698088 18 1 0 0.035773 2.550174 -1.709123 19 1 0 -0.733801 1.039956 -2.313786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832720 2.438152 1.346709 7 H 3.499175 2.187587 1.090224 2.129645 3.441770 8 H 3.962726 3.470750 2.134113 1.089147 2.184175 9 H 3.470750 3.962726 3.393675 2.184176 1.089147 10 H 2.187587 3.499175 3.922866 3.441770 2.129645 11 S 3.650498 3.650482 4.440896 5.046562 5.046582 12 O 4.435895 4.435920 4.848964 5.195595 5.195587 13 O 4.242134 4.242146 5.297777 6.087677 6.087676 14 C 1.343562 2.486006 3.780433 4.218113 3.674833 15 H 2.142690 2.772250 4.221162 4.920164 4.601661 16 H 2.137699 3.486857 4.664377 4.878896 4.045500 17 C 2.486006 1.343563 2.441754 3.674833 4.218113 18 H 3.486857 2.137699 2.703540 4.045501 4.878896 19 H 2.772249 2.142690 3.453577 4.601661 4.920163 6 7 8 9 10 6 C 0.000000 7 H 3.922866 0.000000 8 H 3.393675 2.493122 0.000000 9 H 2.134113 4.305470 2.457916 0.000000 10 H 1.090224 5.012952 4.305471 2.493122 0.000000 11 S 4.440937 4.892987 5.876916 5.876948 4.893055 12 O 4.848942 5.269520 5.845785 5.845776 5.269486 13 O 5.297772 5.678333 6.988804 6.988805 5.678327 14 C 2.441754 4.658345 5.305031 4.573395 2.638139 15 H 3.453577 4.925284 6.004017 5.562074 3.719318 16 H 2.703540 5.614161 5.937968 4.766941 2.439676 17 C 3.780433 2.638139 4.573395 5.305031 4.658345 18 H 4.664377 2.439676 4.766942 5.937968 5.614161 19 H 4.221161 3.719318 5.562073 6.004017 4.925283 11 12 13 14 15 11 S 0.000000 12 O 1.405161 0.000000 13 O 1.406315 2.630261 0.000000 14 C 3.661915 4.686364 3.861454 0.000000 15 H 3.622900 4.859881 3.441752 1.081197 0.000000 16 H 4.215867 5.134099 4.385974 1.079928 1.799616 17 C 3.661903 4.686429 3.861498 2.940463 2.698901 18 H 4.215838 5.134190 4.386030 4.020328 3.720892 19 H 3.622916 4.859949 3.441812 2.698900 2.079630 16 17 18 19 16 H 0.000000 17 C 4.020328 0.000000 18 H 5.100145 1.079928 0.000000 19 H 3.720892 1.081197 1.799616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064682 0.5674015 0.5399961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622998219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109426218E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081300 -0.000002560 -0.000096421 2 6 0.000081310 0.000002579 -0.000096424 3 6 0.000047757 -0.000003628 -0.000050232 4 6 0.000008913 0.000002285 -0.000010464 5 6 0.000008905 -0.000002285 -0.000010451 6 6 0.000047744 0.000003634 -0.000050223 7 1 0.000004115 -0.000000391 -0.000004561 8 1 -0.000002977 -0.000000514 0.000000844 9 1 -0.000002978 0.000000514 0.000000844 10 1 0.000004112 0.000000390 -0.000004560 11 16 -0.000246832 0.000000170 0.000422920 12 8 -0.000407752 -0.000000123 0.000168743 13 8 0.000102589 -0.000000094 0.000045282 14 6 0.000114544 0.000003126 -0.000133030 15 1 0.000012739 -0.000000112 -0.000013023 16 1 0.000009593 0.000000219 -0.000011573 17 6 0.000114578 -0.000003104 -0.000133066 18 1 0.000009595 -0.000000218 -0.000011578 19 1 0.000012743 0.000000110 -0.000013027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422920 RMS 0.000098393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019072519 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.92355 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.938130 -0.743874 -1.006397 2 6 0 0.938140 0.743983 -1.006312 3 6 0 1.964971 1.416352 -0.191477 4 6 0 2.871457 0.729103 0.529358 5 6 0 2.871456 -0.729196 0.529264 6 6 0 1.964966 -1.416349 -0.191656 7 1 0 1.955154 2.506466 -0.203279 8 1 0 3.629093 1.228866 1.131397 9 1 0 3.629095 -1.229037 1.131234 10 1 0 1.955146 -2.506462 -0.203599 11 16 0 -2.116508 0.000009 0.880946 12 8 0 -1.989217 -0.000194 2.280383 13 8 0 -3.138480 -0.000011 -0.085161 14 6 0 0.050699 -1.470092 -1.706548 15 1 0 -0.725525 -1.039492 -2.323845 16 1 0 0.042675 -2.549919 -1.717870 17 6 0 0.050734 1.470294 -1.706399 18 1 0 0.042725 2.550122 -1.717597 19 1 0 -0.725483 1.039774 -2.323761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438146 1.346711 7 H 3.499149 2.187584 1.090222 2.129644 3.441763 8 H 3.962719 3.470755 2.134115 1.089140 2.184166 9 H 3.470755 3.962720 3.393664 2.184166 1.089140 10 H 2.187584 3.499149 3.922845 3.441763 2.129644 11 S 3.666911 3.666894 4.451358 5.053215 5.053237 12 O 4.463781 4.463808 4.873632 5.217673 5.217662 13 O 4.245086 4.245101 5.297415 6.085112 6.085109 14 C 1.343555 2.485963 3.780402 4.218105 3.674840 15 H 2.142617 2.772085 4.221011 4.920058 4.601606 16 H 2.137716 3.486827 4.664375 4.878936 4.045570 17 C 2.485963 1.343555 2.441762 3.674840 4.218105 18 H 3.486827 2.137716 2.703610 4.045570 4.878937 19 H 2.772085 2.142616 3.453547 4.601606 4.920058 6 7 8 9 10 6 C 0.000000 7 H 3.922845 0.000000 8 H 3.393663 2.493129 0.000000 9 H 2.134115 4.305460 2.457903 0.000000 10 H 1.090222 5.012928 4.305460 2.493129 0.000000 11 S 4.451401 4.902683 5.880880 5.880914 4.902755 12 O 4.873606 5.292445 5.864824 5.864812 5.292405 13 O 5.297406 5.678159 6.984998 6.984997 5.678147 14 C 2.441762 4.658303 5.305018 4.573404 2.638150 15 H 3.453547 4.925105 6.003902 5.562032 3.719334 16 H 2.703610 5.614141 5.938007 4.767024 2.439764 17 C 3.780402 2.638151 4.573404 5.305018 4.658303 18 H 4.664375 2.439765 4.767024 5.938007 5.614141 19 H 4.221010 3.719334 5.562032 6.003902 4.925104 11 12 13 14 15 11 S 0.000000 12 O 1.405215 0.000000 13 O 1.406339 2.629945 0.000000 14 C 3.681455 4.713542 3.867932 0.000000 15 H 3.645008 4.886305 3.451750 1.081201 0.000000 16 H 4.232971 5.159041 4.391755 1.079915 1.799646 17 C 3.681443 4.713615 3.867983 2.940387 2.698674 18 H 4.232941 5.159142 4.391821 4.020237 3.720627 19 H 3.645025 4.886379 3.451816 2.698674 2.079266 16 17 18 19 16 H 0.000000 17 C 4.020237 0.000000 18 H 5.100040 1.079915 0.000000 19 H 3.720627 1.081201 1.799646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013351 0.5653090 0.5373414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296733121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516852604E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074776 -0.000002298 -0.000087789 2 6 0.000074785 0.000002316 -0.000087806 3 6 0.000045346 -0.000003245 -0.000047456 4 6 0.000011057 0.000002045 -0.000012713 5 6 0.000011054 -0.000002043 -0.000012708 6 6 0.000045330 0.000003252 -0.000047440 7 1 0.000003899 -0.000000352 -0.000004285 8 1 -0.000002358 -0.000000456 0.000000413 9 1 -0.000002359 0.000000456 0.000000414 10 1 0.000003897 0.000000353 -0.000004283 11 16 -0.000233444 0.000000183 0.000396654 12 8 -0.000388654 -0.000000129 0.000147398 13 8 0.000108216 -0.000000099 0.000043286 14 6 0.000104008 0.000002765 -0.000119742 15 1 0.000011487 -0.000000108 -0.000011672 16 1 0.000008709 0.000000194 -0.000010410 17 6 0.000104044 -0.000002750 -0.000119775 18 1 0.000008714 -0.000000193 -0.000010414 19 1 0.000011491 0.000000110 -0.000011675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396654 RMS 0.000092275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021593475 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16783 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943114 -0.743860 -1.012180 2 6 0 0.943125 0.743971 -1.012096 3 6 0 1.967950 1.416342 -0.194735 4 6 0 2.872488 0.729102 0.528552 5 6 0 2.872486 -0.729194 0.528458 6 6 0 1.967943 -1.416340 -0.194913 7 1 0 1.958298 2.506453 -0.206746 8 1 0 3.628591 1.228859 1.132508 9 1 0 3.628592 -1.229031 1.132345 10 1 0 1.958289 -2.506449 -0.207065 11 16 0 -2.121700 0.000015 0.890320 12 8 0 -2.008400 -0.000201 2.291011 13 8 0 -3.134710 -0.000017 -0.085216 14 6 0 0.057430 -1.470056 -1.714550 15 1 0 -0.717497 -1.039317 -2.333385 16 1 0 0.049432 -2.549868 -1.726024 17 6 0 0.057467 1.470259 -1.714403 18 1 0 0.049485 2.550073 -1.725756 19 1 0 -0.717452 1.039601 -2.333304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 S 3.683197 3.683179 4.461901 5.060075 5.060098 12 O 4.491718 4.491748 4.898661 5.240344 5.240331 13 O 4.247494 4.247512 5.296716 6.082330 6.082327 14 C 1.343547 2.485923 3.780373 4.218098 3.674847 15 H 2.142547 2.771928 4.220866 4.919957 4.601554 16 H 2.137734 3.486797 4.664374 4.878976 4.045637 17 C 2.485923 1.343547 2.441770 3.674847 4.218098 18 H 3.486797 2.137734 2.703678 4.045637 4.878976 19 H 2.771927 2.142546 3.453519 4.601554 4.919957 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305448 2.457889 0.000000 10 H 1.090220 5.012903 4.305448 2.493136 0.000000 11 S 4.461947 4.912451 5.885113 5.885149 4.912527 12 O 4.898629 5.315712 5.884588 5.884573 5.315663 13 O 5.296704 5.677666 6.981061 6.981058 5.677648 14 C 2.441770 4.658262 5.305004 4.573412 2.638159 15 H 3.453519 4.924933 6.003792 5.561993 3.719347 16 H 2.703677 5.614122 5.938043 4.767103 2.439848 17 C 3.780373 2.638160 4.573412 5.305004 4.658262 18 H 4.664374 2.439848 4.767103 5.938044 5.614122 19 H 4.220865 3.719348 5.561993 6.003791 4.924932 11 12 13 14 15 11 S 0.000000 12 O 1.405267 0.000000 13 O 1.406363 2.629644 0.000000 14 C 3.700684 4.740532 3.873694 0.000000 15 H 3.666643 4.912355 3.460828 1.081206 0.000000 16 H 4.249820 5.183825 4.396903 1.079903 1.799676 17 C 3.700671 4.740612 3.873752 2.940315 2.698459 18 H 4.249787 5.183937 4.396979 4.020152 3.720375 19 H 3.666661 4.912436 3.460901 2.698458 2.078918 16 17 18 19 16 H 0.000000 17 C 4.020152 0.000000 18 H 5.099941 1.079903 0.000000 19 H 3.720375 1.081206 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964756 0.5631941 0.5347136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6016015720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\cheIRC.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896140994E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068468 -0.000002015 -0.000079442 2 6 0.000068477 0.000002031 -0.000079458 3 6 0.000043028 -0.000002845 -0.000044728 4 6 0.000013223 0.000001789 -0.000014807 5 6 0.000013218 -0.000001786 -0.000014799 6 6 0.000043011 0.000002851 -0.000044713 7 1 0.000003696 -0.000000311 -0.000004019 8 1 -0.000001738 -0.000000396 0.000000015 9 1 -0.000001739 0.000000396 0.000000016 10 1 0.000003693 0.000000311 -0.000004016 11 16 -0.000220886 0.000000198 0.000371018 12 8 -0.000369822 -0.000000137 0.000126169 13 8 0.000113581 -0.000000104 0.000041980 14 6 0.000093759 0.000002400 -0.000106920 15 1 0.000010256 -0.000000100 -0.000010374 16 1 0.000007856 0.000000169 -0.000009292 17 6 0.000093799 -0.000002385 -0.000106957 18 1 0.000007861 -0.000000168 -0.000009297 19 1 0.000010260 0.000000101 -0.000010378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371018 RMS 0.000086408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024589953 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41210 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41210 2 -0.01735 -14.16783 3 -0.01731 -13.92355 4 -0.01727 -13.67927 5 -0.01722 -13.43498 6 -0.01717 -13.19070 7 -0.01712 -12.94641 8 -0.01706 -12.70213 9 -0.01700 -12.45784 10 -0.01694 -12.21355 11 -0.01688 -11.96926 12 -0.01681 -11.72497 13 -0.01673 -11.48068 14 -0.01666 -11.23639 15 -0.01658 -10.99210 16 -0.01650 -10.74781 17 -0.01641 -10.50351 18 -0.01632 -10.25922 19 -0.01623 -10.01493 20 -0.01614 -9.77064 21 -0.01604 -9.52635 22 -0.01593 -9.28206 23 -0.01583 -9.03776 24 -0.01572 -8.79347 25 -0.01560 -8.54918 26 -0.01548 -8.30489 27 -0.01536 -8.06060 28 -0.01523 -7.81631 29 -0.01510 -7.57202 30 -0.01495 -7.32773 31 -0.01480 -7.08344 32 -0.01464 -6.83915 33 -0.01447 -6.59486 34 -0.01429 -6.35057 35 -0.01409 -6.10628 36 -0.01388 -5.86199 37 -0.01366 -5.61770 38 -0.01341 -5.37342 39 -0.01315 -5.12913 40 -0.01286 -4.88486 41 -0.01255 -4.64059 42 -0.01221 -4.39633 43 -0.01184 -4.15207 44 -0.01143 -3.90783 45 -0.01098 -3.66359 46 -0.01049 -3.41936 47 -0.00994 -3.17513 48 -0.00935 -2.93091 49 -0.00869 -2.68668 50 -0.00797 -2.44245 51 -0.00718 -2.19821 52 -0.00633 -1.95397 53 -0.00543 -1.70971 54 -0.00448 -1.46546 55 -0.00351 -1.22120 56 -0.00254 -0.97694 57 -0.00162 -0.73268 58 -0.00082 -0.48844 59 -0.00023 -0.24423 60 0.00000 0.00000 61 -0.00030 0.24424 62 -0.00137 0.48845 63 -0.00340 0.73270 64 -0.00647 0.97696 65 -0.01053 1.22122 66 -0.01536 1.46549 67 -0.02077 1.70975 68 -0.02655 1.95400 69 -0.03252 2.19826 70 -0.03854 2.44252 71 -0.04448 2.68678 72 -0.05024 2.93104 73 -0.05572 3.17529 74 -0.06083 3.41954 75 -0.06549 3.66377 76 -0.06965 3.90796 77 -0.07326 4.15208 78 -0.07631 4.39609 79 -0.07885 4.63994 80 -0.08094 4.88370 81 -0.08268 5.12753 82 -0.08416 5.37149 83 -0.08541 5.61553 84 -0.08649 5.85955 85 -0.08742 6.10352 86 -0.08823 6.34746 87 -0.08896 6.59141 88 -0.08964 6.83545 89 -0.09027 7.07957 90 -0.09088 7.32377 91 -0.09146 7.56801 92 -0.09203 7.81227 93 -0.09258 8.05655 94 -0.09311 8.30083 95 -0.09363 8.54512 96 -0.09414 8.78940 97 -0.09463 9.03369 98 -0.09511 9.27798 99 -0.09557 9.52227 100 -0.09602 9.76656 101 -0.09646 10.01085 102 -0.09688 10.25514 103 -0.09729 10.49943 104 -0.09769 10.74373 105 -0.09808 10.98802 106 -0.09845 11.23231 107 -0.09882 11.47660 108 -0.09917 11.72089 109 -0.09951 11.96518 110 -0.09983 12.20947 111 -0.10015 12.45376 112 -0.10046 12.69805 113 -0.10075 12.94234 114 -0.10104 13.18663 115 -0.10131 13.43092 116 -0.10157 13.67522 117 -0.10183 13.91951 118 -0.10207 14.16380 119 -0.10230 14.40809 120 -0.10253 14.65238 121 -0.10274 14.89667 122 -0.10295 15.14096 123 -0.10315 15.38525 124 -0.10334 15.62954 125 -0.10352 15.87383 126 -0.10369 16.11812 127 -0.10385 16.36241 128 -0.10401 16.60670 129 -0.10416 16.85100 130 -0.10429 17.09529 131 -0.10443 17.33958 132 -0.10455 17.58387 133 -0.10467 17.82816 134 -0.10478 18.07245 135 -0.10488 18.31674 136 -0.10498 18.56103 137 -0.10507 18.80532 138 -0.10515 19.04961 139 -0.10523 19.29391 140 -0.10530 19.53820 141 -0.10536 19.78249 142 -0.10542 20.02678 143 -0.10547 20.27108 144 -0.10551 20.51537 145 -0.10555 20.75967 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943114 -0.743860 -1.012180 2 6 0 0.943125 0.743971 -1.012096 3 6 0 1.967950 1.416342 -0.194735 4 6 0 2.872488 0.729102 0.528552 5 6 0 2.872486 -0.729194 0.528458 6 6 0 1.967943 -1.416340 -0.194913 7 1 0 1.958298 2.506453 -0.206746 8 1 0 3.628591 1.228859 1.132508 9 1 0 3.628592 -1.229031 1.132345 10 1 0 1.958289 -2.506449 -0.207065 11 16 0 -2.121700 0.000015 0.890320 12 8 0 -2.008400 -0.000201 2.291011 13 8 0 -3.134710 -0.000017 -0.085216 14 6 0 0.057430 -1.470056 -1.714550 15 1 0 -0.717497 -1.039317 -2.333385 16 1 0 0.049432 -2.549868 -1.726024 17 6 0 0.057467 1.470259 -1.714403 18 1 0 0.049485 2.550073 -1.725756 19 1 0 -0.717452 1.039601 -2.333304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438139 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 H 3.499123 2.187581 1.090220 2.129644 3.441756 8 H 3.962713 3.470759 2.134117 1.089133 2.184157 9 H 3.470759 3.962713 3.393652 2.184157 1.089133 10 H 2.187581 3.499123 3.922823 3.441756 2.129644 11 S 3.683197 3.683179 4.461901 5.060075 5.060098 12 O 4.491718 4.491748 4.898661 5.240344 5.240331 13 O 4.247494 4.247512 5.296716 6.082330 6.082327 14 C 1.343547 2.485923 3.780373 4.218098 3.674847 15 H 2.142547 2.771928 4.220866 4.919957 4.601554 16 H 2.137734 3.486797 4.664374 4.878976 4.045637 17 C 2.485923 1.343547 2.441770 3.674847 4.218098 18 H 3.486797 2.137734 2.703678 4.045637 4.878976 19 H 2.771927 2.142546 3.453519 4.601554 4.919957 6 7 8 9 10 6 C 0.000000 7 H 3.922823 0.000000 8 H 3.393652 2.493136 0.000000 9 H 2.134117 4.305448 2.457889 0.000000 10 H 1.090220 5.012903 4.305448 2.493136 0.000000 11 S 4.461947 4.912451 5.885113 5.885149 4.912527 12 O 4.898629 5.315712 5.884588 5.884573 5.315663 13 O 5.296704 5.677666 6.981061 6.981058 5.677648 14 C 2.441770 4.658262 5.305004 4.573412 2.638159 15 H 3.453519 4.924933 6.003792 5.561993 3.719347 16 H 2.703677 5.614122 5.938043 4.767103 2.439848 17 C 3.780373 2.638160 4.573412 5.305004 4.658262 18 H 4.664374 2.439848 4.767103 5.938044 5.614122 19 H 4.220865 3.719348 5.561993 6.003791 4.924932 11 12 13 14 15 11 S 0.000000 12 O 1.405267 0.000000 13 O 1.406363 2.629644 0.000000 14 C 3.700684 4.740532 3.873694 0.000000 15 H 3.666643 4.912355 3.460828 1.081206 0.000000 16 H 4.249820 5.183825 4.396903 1.079903 1.799676 17 C 3.700671 4.740612 3.873752 2.940315 2.698459 18 H 4.249787 5.183937 4.396979 4.020152 3.720375 19 H 3.666661 4.912436 3.460901 2.698458 2.078918 16 17 18 19 16 H 0.000000 17 C 4.020152 0.000000 18 H 5.099941 1.079903 0.000000 19 H 3.720375 1.081206 1.799676 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964756 0.5631941 0.5347136 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01397 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946358 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133035 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847566 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851642 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847566 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.856725 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.567729 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.576388 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.369077 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836002 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369079 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841573 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.836003 Mulliken charges: 1 1 C 0.053642 2 C 0.053644 3 C -0.174329 4 C -0.133032 5 C -0.133035 6 C -0.174326 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 S 1.143275 12 O -0.567729 13 O -0.576388 14 C -0.369077 15 H 0.163998 16 H 0.158428 17 C -0.369079 18 H 0.158427 19 H 0.163997 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053642 2 C 0.053644 3 C -0.021895 4 C 0.015325 5 C 0.015323 6 C -0.021892 11 S 1.143275 12 O -0.567729 13 O -0.576388 14 C -0.046652 17 C -0.046654 APT charges: 1 1 C 0.053642 2 C 0.053644 3 C -0.174329 4 C -0.133032 5 C -0.133035 6 C -0.174326 7 H 0.152434 8 H 0.148358 9 H 0.148358 10 H 0.152434 11 S 1.143275 12 O -0.567729 13 O -0.576388 14 C -0.369077 15 H 0.163998 16 H 0.158428 17 C -0.369079 18 H 0.158427 19 H 0.163997 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053642 2 C 0.053644 3 C -0.021895 4 C 0.015325 5 C 0.015323 6 C -0.021892 11 S 1.143275 12 O -0.567729 13 O -0.576388 14 C -0.046652 17 C -0.046654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4970 Y= 0.0005 Z= -0.6501 Tot= 2.5802 N-N= 3.206016015720D+02 E-N=-5.697959293125D+02 KE=-3.403485809751D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.159 -0.003 70.631 51.861 -0.002 77.919 This type of calculation cannot be archived. IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 6 minutes 46.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:15:18 2017.