Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4000. 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 02-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=500,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=500,44=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=500,44=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=500,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51582 -1.17062 -0.23121 C -1.42823 -1.4018 0.5415 C -0.48977 -0.33528 0.88079 C -0.76253 0.99852 0.35249 C -1.93542 1.17382 -0.49849 C -2.77837 0.14939 -0.76712 H 1.24506 0.12894 2.08553 H -3.22006 -1.96572 -0.47658 H -1.21564 -2.39371 0.93918 C 0.6783 -0.62095 1.54617 C 0.12966 2.02171 0.525 H -2.10919 2.17201 -0.90142 H -3.66123 0.2797 -1.38915 H 0.88674 2.04172 1.30131 S 2.0654 -0.27974 -0.28944 O 1.81678 -1.38194 -1.1592 O 1.76728 1.13222 -0.44875 H 0.90971 -1.62753 1.87097 H 0.05877 2.94936 -0.02993 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 = 500 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515822 -1.170615 -0.231211 2 6 0 -1.428226 -1.401796 0.541503 3 6 0 -0.489765 -0.335276 0.880786 4 6 0 -0.762528 0.998521 0.352485 5 6 0 -1.935419 1.173822 -0.498494 6 6 0 -2.778367 0.149386 -0.767118 7 1 0 1.245058 0.128937 2.085534 8 1 0 -3.220058 -1.965719 -0.476581 9 1 0 -1.215641 -2.393708 0.939179 10 6 0 0.678296 -0.620950 1.546169 11 6 0 0.129661 2.021715 0.524998 12 1 0 -2.109187 2.172005 -0.901416 13 1 0 -3.661229 0.279696 -1.389147 14 1 0 0.886743 2.041717 1.301312 15 16 0 2.065395 -0.279737 -0.289443 16 8 0 1.816784 -1.381940 -1.159197 17 8 0 1.767282 1.132215 -0.448745 18 1 0 0.909714 -1.627533 1.870965 19 1 0 0.058769 2.949357 -0.029927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354030 0.000000 3 C 2.457486 1.460578 0.000000 4 C 2.849542 2.498080 1.460314 0.000000 5 C 2.429957 2.823588 2.503938 1.459647 0.000000 6 C 1.448630 2.437526 2.861500 2.457264 1.353584 7 H 4.604385 3.445812 2.162527 2.791064 4.228997 8 H 1.090112 2.136625 3.457642 3.938721 3.392270 9 H 2.134535 1.089600 2.183449 3.472282 3.913088 10 C 3.696431 2.460998 1.374304 2.474579 3.772712 11 C 4.214428 3.761344 2.462860 1.368462 2.455812 12 H 3.433313 3.913793 3.476382 2.182389 1.090372 13 H 2.180866 3.397223 3.948287 3.457233 2.138023 14 H 4.923937 4.218314 2.778797 2.169937 3.457910 15 S 4.667398 3.762297 2.810936 3.169095 4.261813 16 O 4.435909 3.663723 3.252261 3.821600 4.587753 17 O 4.867785 4.196793 3.002573 2.657025 3.703269 18 H 4.045023 2.698961 2.146840 3.463861 4.642920 19 H 4.862428 4.633597 3.452405 2.150937 2.710879 6 7 8 9 10 6 C 0.000000 7 H 4.932139 0.000000 8 H 2.180177 5.557812 0.000000 9 H 3.438152 3.705794 2.491032 0.000000 10 C 4.230039 1.083727 4.593156 2.664227 0.000000 11 C 3.692128 2.694808 5.303151 4.634366 2.885735 12 H 2.134672 4.934264 4.305262 5.003194 4.643418 13 H 1.087817 6.013966 2.463594 4.306866 5.315893 14 H 4.614364 2.098123 6.007184 4.921804 2.682014 15 S 4.886139 2.545679 5.550997 4.091892 2.325928 16 O 4.859434 3.624624 5.116301 3.823932 3.032205 17 O 4.661570 2.775222 5.871246 4.822478 2.870394 18 H 4.870202 1.801023 4.762390 2.443846 1.082708 19 H 4.053718 3.719842 5.925215 5.577780 3.951580 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590145 2.495506 0.000000 14 H 1.084544 3.720831 5.570219 0.000000 15 S 3.115616 4.879824 5.858032 3.051044 0.000000 16 O 4.155450 5.301908 5.729096 4.317465 1.425879 17 O 2.102662 4.038946 5.574933 2.159917 1.451846 18 H 3.967004 5.588949 5.929534 3.713277 2.796340 19 H 1.083276 2.462479 4.776291 1.811505 3.810636 16 17 18 19 16 O 0.000000 17 O 2.613076 0.000000 18 H 3.172534 3.705764 0.000000 19 H 4.808950 2.529116 5.028461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574783 0.8107780 0.6889349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0650101619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824819683E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23314 0.28456 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30519 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058274 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808401 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142003 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079239 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209085 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857457 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838218 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529675 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101383 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856487 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846396 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848880 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808459 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621891 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645447 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852574 Mulliken charges: 1 1 C -0.058274 2 C -0.243044 3 C 0.191599 4 C -0.142003 5 C -0.079239 6 C -0.209085 7 H 0.173324 8 H 0.142543 9 H 0.161782 10 C -0.529675 11 C -0.101383 12 H 0.143513 13 H 0.153604 14 H 0.151120 15 S 1.191541 16 O -0.621891 17 O -0.645447 18 H 0.173590 19 H 0.147426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081262 3 C 0.191599 4 C -0.142003 5 C 0.064274 6 C -0.055481 10 C -0.182762 11 C 0.197163 15 S 1.191541 16 O -0.621891 17 O -0.645447 APT charges: 1 1 C -0.058274 2 C -0.243044 3 C 0.191599 4 C -0.142003 5 C -0.079239 6 C -0.209085 7 H 0.173324 8 H 0.142543 9 H 0.161782 10 C -0.529675 11 C -0.101383 12 H 0.143513 13 H 0.153604 14 H 0.151120 15 S 1.191541 16 O -0.621891 17 O -0.645447 18 H 0.173590 19 H 0.147426 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084269 2 C -0.081262 3 C 0.191599 4 C -0.142003 5 C 0.064274 6 C -0.055481 10 C -0.182762 11 C 0.197163 15 S 1.191541 16 O -0.621891 17 O -0.645447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4328 Y= 1.3984 Z= 2.4957 Tot= 2.8933 N-N= 3.410650101619D+02 E-N=-6.107102658539D+02 KE=-3.438856185616D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 5.275 124.261 19.021 1.587 50.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001065 0.000002133 -0.000000346 2 6 0.000001850 -0.000000411 0.000000498 3 6 0.000002284 0.000000820 -0.000004644 4 6 -0.000015087 -0.000006955 0.000003089 5 6 0.000003832 0.000002244 0.000004380 6 6 -0.000001400 -0.000004085 -0.000000158 7 1 0.000000736 -0.000002500 -0.000003483 8 1 0.000000056 -0.000000089 -0.000000196 9 1 0.000000529 0.000000064 -0.000001124 10 6 0.000003605 0.000006279 -0.000006459 11 6 0.000039512 -0.000006256 -0.000021285 12 1 -0.000000128 -0.000000117 -0.000000005 13 1 -0.000000045 0.000000178 0.000000271 14 1 -0.000004911 -0.000001099 0.000003888 15 16 -0.000008807 -0.000016077 0.000014442 16 8 -0.000000600 0.000001537 0.000002761 17 8 -0.000009137 0.000016097 0.000006818 18 1 0.000001240 0.000002957 -0.000003237 19 1 -0.000012464 0.000005278 0.000004789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039512 RMS 0.000008122 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 0.2659 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557806 -1.160036 -0.210953 2 6 0 -1.469044 -1.391442 0.562362 3 6 0 -0.531180 -0.325790 0.897421 4 6 0 -0.802334 1.003882 0.370107 5 6 0 -1.974235 1.182851 -0.477760 6 6 0 -2.819658 0.158510 -0.746075 7 1 0 1.201913 0.136053 2.108540 8 1 0 -3.261768 -1.955764 -0.455309 9 1 0 -1.257152 -2.383377 0.960137 10 6 0 0.648330 -0.612037 1.552366 11 6 0 0.105102 2.022109 0.533258 12 1 0 -2.148045 2.181116 -0.880294 13 1 0 -3.702818 0.290923 -1.367117 14 1 0 0.842675 2.051132 1.328935 15 16 0 2.019263 -0.269716 -0.262637 16 8 0 1.773453 -1.370004 -1.138256 17 8 0 1.709918 1.146698 -0.421064 18 1 0 0.876329 -1.619413 1.877892 19 1 0 0.040474 2.945040 -0.030996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355347 0.000000 3 C 2.455946 1.458585 0.000000 4 C 2.846376 2.493801 1.455889 0.000000 5 C 2.429168 2.822066 2.499906 1.457484 0.000000 6 C 1.446887 2.436907 2.858803 2.455629 1.354994 7 H 4.603844 3.443534 2.164190 2.791466 4.227606 8 H 1.090163 2.137281 3.455836 3.935687 3.392514 9 H 2.135349 1.089522 2.182804 3.468216 3.911488 10 C 3.699852 2.463910 1.379179 2.472520 3.771059 11 C 4.215563 3.759138 2.459695 1.373624 2.459706 12 H 3.432086 3.912221 3.472622 2.181816 1.090310 13 H 2.180149 3.397497 3.945600 3.455296 2.138807 14 H 4.924035 4.216989 2.779107 2.173048 3.457317 15 S 4.663143 3.755953 2.802435 3.159720 4.254910 16 O 4.434387 3.661468 3.247414 3.813814 4.582411 17 O 4.855783 4.185102 2.988167 2.637756 3.684766 18 H 4.045688 2.698772 2.148457 3.460203 4.639773 19 H 4.861593 4.629881 3.447764 2.153904 2.713661 6 7 8 9 10 6 C 0.000000 7 H 4.931771 0.000000 8 H 2.179486 5.556390 0.000000 9 H 3.437117 3.703155 2.490948 0.000000 10 C 4.231254 1.084169 4.596218 2.668191 0.000000 11 C 3.696474 2.691043 5.304390 4.631012 2.876179 12 H 2.135419 4.933319 4.305202 5.001547 4.641040 13 H 1.087750 6.013366 2.464452 4.306887 5.317068 14 H 4.615232 2.098657 6.007095 4.920382 2.679582 15 S 4.881828 2.540706 5.546996 4.086274 2.300190 16 O 4.856627 3.624438 5.114976 3.822924 3.013281 17 O 4.647494 2.770987 5.860384 4.813798 2.848604 18 H 4.868935 1.800240 4.762437 2.444925 1.082939 19 H 4.056654 3.717118 5.924755 5.572989 3.940726 11 12 13 14 15 11 C 0.000000 12 H 2.664599 0.000000 13 H 4.594420 2.495425 0.000000 14 H 1.085338 3.720483 5.570327 0.000000 15 S 3.090296 4.873863 5.854606 3.050213 0.000000 16 O 4.133254 5.296711 5.727182 4.319439 1.427503 17 O 2.062162 4.020546 5.561032 2.152349 1.458432 18 H 3.957716 5.585558 5.928580 3.711520 2.776661 19 H 1.083679 2.468705 4.779309 1.814390 3.782053 16 17 18 19 16 O 0.000000 17 O 2.617669 0.000000 18 H 3.156610 3.692078 0.000000 19 H 4.780047 2.484599 5.017643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662955 0.8141428 0.6910381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4308362360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.078126 0.017439 0.037567 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558191577608E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148688 0.000238388 -0.000062306 2 6 0.000203529 0.000172659 0.000190470 3 6 -0.000349701 0.000148563 -0.000569379 4 6 -0.000174813 -0.000781129 -0.000283675 5 6 0.000411810 0.000045861 0.000204441 6 6 -0.000027936 -0.000194987 0.000126477 7 1 -0.000096642 -0.000091857 0.000039897 8 1 0.000001709 0.000005444 0.000007421 9 1 0.000002586 0.000008331 0.000003832 10 6 0.001605682 0.000020045 -0.001427171 11 6 0.002451483 -0.000878149 -0.001305765 12 1 0.000022818 -0.000003866 0.000007310 13 1 0.000003224 0.000014618 0.000014086 14 1 -0.000192590 0.000062898 0.000010706 15 16 -0.001212052 -0.000244318 0.001959949 16 8 -0.000262164 0.000303030 0.000127897 17 8 -0.002424890 0.001294666 0.001146845 18 1 0.000041996 -0.000005528 -0.000076287 19 1 0.000144638 -0.000114670 -0.000114749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451483 RMS 0.000716777 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 = 0.000003081 at pt 43 Maximum DWI gradient std dev = 0.071236499 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 0.26578 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558456 -1.158678 -0.211010 2 6 0 -1.468274 -1.390161 0.563381 3 6 0 -0.532009 -0.325200 0.893847 4 6 0 -0.801545 0.999475 0.367947 5 6 0 -1.971781 1.182666 -0.476468 6 6 0 -2.819630 0.157878 -0.745083 7 1 0 1.198161 0.133868 2.113734 8 1 0 -3.261592 -1.955458 -0.454549 9 1 0 -1.256888 -2.382244 0.960792 10 6 0 0.660047 -0.611792 1.538941 11 6 0 0.123128 2.012954 0.521483 12 1 0 -2.145847 2.180831 -0.878925 13 1 0 -3.702669 0.292576 -1.365685 14 1 0 0.837647 2.053102 1.338229 15 16 0 2.015164 -0.269562 -0.256232 16 8 0 1.771722 -1.368119 -1.137519 17 8 0 1.694303 1.153337 -0.413178 18 1 0 0.882521 -1.619768 1.867267 19 1 0 0.060998 2.932444 -0.049420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357115 0.000000 3 C 2.453952 1.456002 0.000000 4 C 2.842455 2.488591 1.450512 0.000000 5 C 2.428281 2.820327 2.494868 1.454664 0.000000 6 C 1.444565 2.436117 2.855287 2.453526 1.356905 7 H 4.602964 3.440369 2.166185 2.792109 4.225832 8 H 1.090216 2.138161 3.453482 3.931916 3.392922 9 H 2.136425 1.089425 2.182054 3.463355 3.909651 10 C 3.704076 2.467251 1.385381 2.470559 3.769413 11 C 4.217426 3.757061 2.456588 1.380482 2.464534 12 H 3.430550 3.910414 3.468052 2.181155 1.090231 13 H 2.179137 3.397856 3.942108 3.452783 2.139846 14 H 4.924346 4.215889 2.780243 2.176816 3.455961 15 S 4.659460 3.749913 2.795329 3.151809 4.248905 16 O 4.433140 3.659389 3.243656 3.807051 4.577916 17 O 4.844816 4.174320 2.975038 2.619749 3.666748 18 H 4.046253 2.697976 2.150430 3.456078 4.636138 19 H 4.860549 4.625918 3.442914 2.157439 2.715932 6 7 8 9 10 6 C 0.000000 7 H 4.931131 0.000000 8 H 2.178516 5.554346 0.000000 9 H 3.435752 3.699643 2.490818 0.000000 10 C 4.232885 1.084418 4.599859 2.672714 0.000000 11 C 3.702069 2.687364 5.306342 4.627656 2.865797 12 H 2.136407 4.932388 4.305098 4.999646 4.638735 13 H 1.087681 6.012461 2.465436 4.306856 5.318649 14 H 4.616030 2.101151 6.007193 4.919535 2.678336 15 S 4.878208 2.539092 5.543079 4.080551 2.275107 16 O 4.854193 3.627063 5.113284 3.821497 2.995211 17 O 4.634295 2.769613 5.850403 4.806002 2.827744 18 H 4.867270 1.798781 4.762058 2.445432 1.083194 19 H 4.059579 3.715428 5.924131 5.568058 3.929804 11 12 13 14 15 11 C 0.000000 12 H 2.671623 0.000000 13 H 4.599764 2.495223 0.000000 14 H 1.085921 3.719318 5.570016 0.000000 15 S 3.065048 4.868899 5.851538 3.053460 0.000000 16 O 4.111180 5.292378 5.725289 4.325110 1.429251 17 O 2.020179 4.002426 5.547566 2.147292 1.467046 18 H 3.947719 5.581858 5.927311 3.711046 2.759562 19 H 1.084091 2.474504 4.781909 1.817140 3.756910 16 17 18 19 16 O 0.000000 17 O 2.624577 0.000000 18 H 3.143683 3.680968 0.000000 19 H 4.754512 2.442381 5.007118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745586 0.8172538 0.6929284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7641279507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000217 -0.000117 -0.000107 Rot= 1.000000 0.000020 -0.000001 0.000033 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) = -0.620965856626E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000292733 0.000486619 -0.000112574 2 6 0.000361904 0.000410040 0.000396583 3 6 -0.000608405 0.000241855 -0.001204630 4 6 -0.000144561 -0.001580516 -0.000678741 5 6 0.000833590 0.000043432 0.000472652 6 6 -0.000046278 -0.000359812 0.000294324 7 1 -0.000171394 -0.000134938 0.000110424 8 1 0.000007102 0.000008617 0.000014697 9 1 0.000006087 0.000023832 0.000013365 10 6 0.003657047 0.000090681 -0.003633776 11 6 0.005677546 -0.002433451 -0.003268596 12 1 0.000051467 -0.000007550 0.000027913 13 1 0.000005599 0.000036410 0.000029862 14 1 -0.000307098 0.000101519 0.000107413 15 16 -0.002940341 -0.000330892 0.004768565 16 8 -0.000646809 0.000670180 0.000283485 17 8 -0.006002151 0.003014878 0.002970042 18 1 0.000121925 -0.000008162 -0.000214726 19 1 0.000437502 -0.000272740 -0.000376283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006002151 RMS 0.001723143 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 = 0.000004421 at pt 68 Maximum DWI gradient std dev = 0.039409107 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.53149 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559254 -1.157219 -0.211251 2 6 0 -1.467423 -1.388787 0.564539 3 6 0 -0.533448 -0.324490 0.890128 4 6 0 -0.801333 0.994756 0.365789 5 6 0 -1.969357 1.182583 -0.474934 6 6 0 -2.819703 0.156946 -0.744110 7 1 0 1.193179 0.131388 2.120114 8 1 0 -3.261252 -1.955300 -0.454036 9 1 0 -1.256570 -2.381128 0.961303 10 6 0 0.671853 -0.611384 1.525992 11 6 0 0.141759 2.003894 0.509779 12 1 0 -2.143809 2.180488 -0.877621 13 1 0 -3.702386 0.294088 -1.364581 14 1 0 0.830900 2.056467 1.348156 15 16 0 2.011423 -0.269801 -0.250096 16 8 0 1.770035 -1.366631 -1.136916 17 8 0 1.678807 1.160990 -0.405330 18 1 0 0.887528 -1.619878 1.858185 19 1 0 0.079703 2.920872 -0.066123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359252 0.000000 3 C 2.451603 1.452943 0.000000 4 C 2.838002 2.482832 1.444681 0.000000 5 C 2.427382 2.818579 2.489276 1.451335 0.000000 6 C 1.441805 2.435264 2.851223 2.451045 1.359220 7 H 4.601795 3.436503 2.168394 2.793051 4.223851 8 H 1.090265 2.139217 3.450685 3.927612 3.393485 9 H 2.137714 1.089321 2.181222 3.458101 3.907797 10 C 3.708908 2.470881 1.392617 2.469014 3.768025 11 C 4.219951 3.755363 2.453965 1.388710 2.470024 12 H 3.428838 3.908586 3.463107 2.180429 1.090140 13 H 2.177892 3.398328 3.938086 3.449816 2.141095 14 H 4.924700 4.214988 2.782121 2.180932 3.453805 15 S 4.656191 3.744080 2.789171 3.144840 4.243417 16 O 4.432093 3.657400 3.240524 3.800816 4.573813 17 O 4.834554 4.164225 2.962927 2.602566 3.648891 18 H 4.046841 2.696798 2.152752 3.451928 4.632389 19 H 4.859628 4.622175 3.438422 2.161642 2.717981 6 7 8 9 10 6 C 0.000000 7 H 4.930279 0.000000 8 H 2.177312 5.551798 0.000000 9 H 3.434187 3.695517 2.490635 0.000000 10 C 4.234933 1.084653 4.603904 2.677626 0.000000 11 C 3.708600 2.684201 5.308920 4.624674 2.855410 12 H 2.137611 4.931603 4.304979 4.997717 4.636793 13 H 1.087622 6.011333 2.466462 4.306801 5.320645 14 H 4.616564 2.105491 6.007319 4.919292 2.678498 15 S 4.875033 2.539364 5.539278 4.074919 2.250692 16 O 4.851935 3.631125 5.111428 3.819955 2.977831 17 O 4.621630 2.770159 5.841045 4.799033 2.808072 18 H 4.865450 1.796932 4.761433 2.445619 1.083480 19 H 4.062698 3.714927 5.923640 5.563491 3.919478 11 12 13 14 15 11 C 0.000000 12 H 2.679531 0.000000 13 H 4.605878 2.494955 0.000000 14 H 1.086534 3.717305 5.569166 0.000000 15 S 3.040188 4.864531 5.848733 3.059341 0.000000 16 O 4.089416 5.288427 5.723392 4.333031 1.430998 17 O 1.977480 3.984322 5.534340 2.143720 1.477124 18 H 3.937778 5.578209 5.925943 3.711988 2.744211 19 H 1.084604 2.480061 4.784369 1.819802 3.734406 16 17 18 19 16 O 0.000000 17 O 2.632947 0.000000 18 H 3.132663 3.671900 0.000000 19 H 4.731438 2.401954 4.997396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822765 0.8201826 0.6946579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0714594937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747532024326E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000529945 0.000844295 -0.000226520 2 6 0.000580451 0.000761988 0.000706380 3 6 -0.001084400 0.000372885 -0.002081009 4 6 -0.000250094 -0.002687003 -0.001202517 5 6 0.001371000 0.000058869 0.000922348 6 6 -0.000098539 -0.000667074 0.000513882 7 1 -0.000294129 -0.000189741 0.000244114 8 1 0.000019673 0.000007888 0.000017321 9 1 0.000014355 0.000045171 0.000019064 10 6 0.006391005 0.000266974 -0.006523563 11 6 0.010254141 -0.004590102 -0.005989532 12 1 0.000086870 -0.000015551 0.000054045 13 1 0.000013928 0.000062403 0.000040543 14 1 -0.000488642 0.000189938 0.000279477 15 16 -0.004962947 -0.000784500 0.008376992 16 8 -0.001159667 0.000964613 0.000423238 17 8 -0.010821734 0.005829846 0.005454153 18 1 0.000197407 -0.000001684 -0.000365257 19 1 0.000761268 -0.000469214 -0.000663158 ------------------------------------------------------------------- Cartesian Forces: Max 0.010821734 RMS 0.003096513 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 = 0.000004743 at pt 68 Maximum DWI gradient std dev = 0.017338029 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.79725 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560198 -1.155675 -0.211649 2 6 0 -1.466486 -1.387354 0.565814 3 6 0 -0.535389 -0.323786 0.886304 4 6 0 -0.801635 0.989856 0.363588 5 6 0 -1.966968 1.182621 -0.473175 6 6 0 -2.819870 0.155742 -0.743149 7 1 0 1.187328 0.128665 2.127137 8 1 0 -3.260771 -1.955270 -0.453736 9 1 0 -1.256216 -2.380071 0.961658 10 6 0 0.683649 -0.610849 1.513541 11 6 0 0.160914 1.994935 0.498136 12 1 0 -2.141933 2.180113 -0.876387 13 1 0 -3.701984 0.295475 -1.363781 14 1 0 0.822740 2.060949 1.358183 15 16 0 2.008013 -0.270394 -0.244202 16 8 0 1.768381 -1.365467 -1.136407 17 8 0 1.663439 1.169533 -0.397523 18 1 0 0.891666 -1.619807 1.850279 19 1 0 0.096595 2.910372 -0.081106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361738 0.000000 3 C 2.448958 1.449425 0.000000 4 C 2.833151 2.476702 1.438671 0.000000 5 C 2.426509 2.816869 2.483317 1.447526 0.000000 6 C 1.438657 2.434373 2.846738 2.448241 1.361913 7 H 4.600370 3.432021 2.170744 2.794232 4.221615 8 H 1.090303 2.140437 3.447486 3.922899 3.394211 9 H 2.139198 1.089217 2.180270 3.452643 3.905981 10 C 3.714251 2.474718 1.400673 2.467938 3.766875 11 C 4.223102 3.754050 2.451933 1.398137 2.476122 12 H 3.426996 3.906788 3.457972 2.179598 1.090038 13 H 2.176446 3.398926 3.933661 3.446446 2.142542 14 H 4.924968 4.214166 2.784626 2.185189 3.450768 15 S 4.653314 3.738431 2.783843 3.138751 4.238414 16 O 4.431229 3.655462 3.237872 3.795065 4.570061 17 O 4.824961 4.154771 2.951789 2.586148 3.631219 18 H 4.047509 2.695323 2.155320 3.447878 4.628588 19 H 4.858840 4.618677 3.434394 2.166322 2.719767 6 7 8 9 10 6 C 0.000000 7 H 4.929189 0.000000 8 H 2.175897 5.548808 0.000000 9 H 3.432452 3.690935 2.490389 0.000000 10 C 4.237328 1.084930 4.608264 2.682871 0.000000 11 C 3.715978 2.681443 5.312072 4.622098 2.845067 12 H 2.139026 4.930880 4.304861 4.995817 4.635206 13 H 1.087582 6.009967 2.467531 4.306738 5.322986 14 H 4.616710 2.111383 6.007339 4.919547 2.679923 15 S 4.872267 2.540870 5.535593 4.069400 2.226995 16 O 4.849822 3.636039 5.109431 3.818309 2.961135 17 O 4.609478 2.772003 5.832272 4.792853 2.789608 18 H 4.863531 1.794775 4.760646 2.445617 1.083817 19 H 4.065963 3.715365 5.923279 5.559338 3.909799 11 12 13 14 15 11 C 0.000000 12 H 2.688254 0.000000 13 H 4.612687 2.494628 0.000000 14 H 1.087222 3.714403 5.567684 0.000000 15 S 3.015718 4.860730 5.846172 3.067192 0.000000 16 O 4.067921 5.284818 5.721479 4.342527 1.432703 17 O 1.934186 3.966288 5.521358 2.141005 1.488499 18 H 3.927931 5.574659 5.924534 3.714145 2.730200 19 H 1.085212 2.485308 4.786663 1.822185 3.714484 16 17 18 19 16 O 0.000000 17 O 2.642572 0.000000 18 H 3.123078 3.664514 0.000000 19 H 4.710767 2.363396 4.988477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894754 0.8229423 0.6962323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3561401028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000106 -0.000074 -0.000028 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.956818972418E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=9.94D-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 -0.000879883 0.001316962 -0.000412763 2 6 0.000871028 0.001204316 0.001131208 3 6 -0.001806778 0.000462820 -0.003177243 4 6 -0.000524100 -0.004041681 -0.001897505 5 6 0.002010057 0.000127897 0.001553169 6 6 -0.000192134 -0.001139845 0.000789463 7 1 -0.000466560 -0.000262449 0.000431149 8 1 0.000039603 0.000002790 0.000014621 9 1 0.000024822 0.000068350 0.000020219 10 6 0.009714545 0.000509337 -0.009907247 11 6 0.016094009 -0.007253139 -0.009367573 12 1 0.000126664 -0.000026887 0.000081740 13 1 0.000029004 0.000091291 0.000043823 14 1 -0.000751774 0.000340997 0.000498001 15 16 -0.007111074 -0.001747192 0.012634356 16 8 -0.001790734 0.001165425 0.000543378 17 8 -0.016743684 0.009851045 0.008487928 18 1 0.000263954 0.000007829 -0.000515134 19 1 0.001093036 -0.000677865 -0.000951590 ------------------------------------------------------------------- Cartesian Forces: Max 0.016743684 RMS 0.004798441 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 = 0.000003855 at pt 69 Maximum DWI gradient std dev = 0.009291932 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06304 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561273 -1.154071 -0.212161 2 6 0 -1.465483 -1.385897 0.567188 3 6 0 -0.537647 -0.323228 0.882447 4 6 0 -0.802294 0.984957 0.361281 5 6 0 -1.964616 1.182778 -0.471242 6 6 0 -2.820110 0.154328 -0.742187 7 1 0 1.180946 0.125715 2.134350 8 1 0 -3.260180 -1.955343 -0.453599 9 1 0 -1.255867 -2.379102 0.961883 10 6 0 0.695326 -0.610245 1.501550 11 6 0 0.180467 1.986025 0.486533 12 1 0 -2.140185 2.179725 -0.875243 13 1 0 -3.701480 0.296772 -1.363235 14 1 0 0.813427 2.066308 1.367844 15 16 0 2.004881 -0.271282 -0.238493 16 8 0 1.766742 -1.364542 -1.135966 17 8 0 1.648163 1.178845 -0.389765 18 1 0 0.895227 -1.619653 1.843167 19 1 0 0.111915 2.900824 -0.094570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364509 0.000000 3 C 2.446125 1.445522 0.000000 4 C 2.828123 2.470458 1.432829 0.000000 5 C 2.425693 2.815238 2.477250 1.443336 0.000000 6 C 1.435212 2.433469 2.842029 2.445233 1.364914 7 H 4.598713 3.427032 2.173102 2.795588 4.219129 8 H 1.090322 2.141778 3.443981 3.917983 3.395085 9 H 2.140832 1.089118 2.179167 3.447222 3.904249 10 C 3.719944 2.478661 1.409216 2.467336 3.765917 11 C 4.226761 3.753067 2.450527 1.408419 2.482724 12 H 3.425083 3.905060 3.452880 2.178627 1.089929 13 H 2.174854 3.399646 3.929037 3.442794 2.144145 14 H 4.925023 4.213336 2.787632 2.189303 3.446793 15 S 4.650781 3.732949 2.779146 3.133384 4.233836 16 O 4.430511 3.653555 3.235512 3.789702 4.566589 17 O 4.815952 4.145896 2.941515 2.570293 3.613700 18 H 4.048275 2.693643 2.157968 3.444061 4.624804 19 H 4.858182 4.615418 3.430890 2.171204 2.721313 6 7 8 9 10 6 C 0.000000 7 H 4.927852 0.000000 8 H 2.174317 5.545438 0.000000 9 H 3.430594 3.686033 2.490067 0.000000 10 C 4.239955 1.085310 4.612800 2.688355 0.000000 11 C 3.724020 2.678994 5.315663 4.619885 2.834776 12 H 2.140616 4.930164 4.304760 4.993991 4.633918 13 H 1.087568 6.008365 2.468644 4.306680 5.325559 14 H 4.616328 2.118609 6.007130 4.920208 2.682491 15 S 4.869844 2.543002 5.532016 4.064023 2.203991 16 O 4.847808 3.641290 5.107310 3.816604 2.945061 17 O 4.597750 2.774623 5.824006 4.787414 2.772330 18 H 4.861563 1.792409 4.759751 2.445533 1.084236 19 H 4.069326 3.716469 5.923030 5.555586 3.900714 11 12 13 14 15 11 C 0.000000 12 H 2.697662 0.000000 13 H 4.620036 2.494252 0.000000 14 H 1.088022 3.710543 5.565468 0.000000 15 S 2.991585 4.857412 5.843825 3.076395 0.000000 16 O 4.046612 5.281467 5.719534 4.353000 1.434359 17 O 1.890388 3.948295 5.508574 2.138588 1.500999 18 H 3.918194 5.571243 5.923126 3.717382 2.717121 19 H 1.085928 2.490258 4.788797 1.824059 3.696795 16 17 18 19 16 O 0.000000 17 O 2.653243 0.000000 18 H 3.114459 3.658482 0.000000 19 H 4.692154 2.326459 4.980273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962067 0.8255618 0.6976704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6231136564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126271042421E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.53D-07 Max=7.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.99D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319582 0.001850569 -0.000639158 2 6 0.001202253 0.001671132 0.001636347 3 6 -0.002628572 0.000382373 -0.004359113 4 6 -0.000882482 -0.005405848 -0.002770320 5 6 0.002684704 0.000266904 0.002300745 6 6 -0.000318433 -0.001720006 0.001105980 7 1 -0.000658042 -0.000350450 0.000622768 8 1 0.000064278 -0.000006345 0.000007592 9 1 0.000032874 0.000088310 0.000017468 10 6 0.013245201 0.000762353 -0.013438128 11 6 0.022649545 -0.010216473 -0.013110146 12 1 0.000166613 -0.000038756 0.000107227 13 1 0.000049836 0.000121546 0.000039837 14 1 -0.001070549 0.000536104 0.000705223 15 16 -0.009195442 -0.003130177 0.017200919 16 8 -0.002499769 0.001309549 0.000659500 17 8 -0.023251518 0.014737442 0.011790386 18 1 0.000329599 0.000015157 -0.000666593 19 1 0.001399484 -0.000873387 -0.001210538 ------------------------------------------------------------------- Cartesian Forces: Max 0.023251518 RMS 0.006678171 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 = 0.000001553 at pt 71 Maximum DWI gradient std dev = 0.005934967 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32884 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562451 -1.152443 -0.212731 2 6 0 -1.464449 -1.384453 0.568635 3 6 0 -0.540003 -0.322945 0.878627 4 6 0 -0.803109 0.980243 0.358813 5 6 0 -1.962316 1.183044 -0.469188 6 6 0 -2.820402 0.152786 -0.741211 7 1 0 1.174385 0.122567 2.141309 8 1 0 -3.259511 -1.955492 -0.453576 9 1 0 -1.255567 -2.378236 0.962016 10 6 0 0.706789 -0.609619 1.489917 11 6 0 0.200284 1.977059 0.474924 12 1 0 -2.138534 2.179346 -0.874182 13 1 0 -3.700895 0.298017 -1.362884 14 1 0 0.803274 2.072270 1.376706 15 16 0 2.001957 -0.272392 -0.232893 16 8 0 1.765094 -1.363762 -1.135560 17 8 0 1.632927 1.188785 -0.382043 18 1 0 0.898527 -1.619502 1.836441 19 1 0 0.125965 2.892033 -0.106778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367468 0.000000 3 C 2.443240 1.441352 0.000000 4 C 2.823171 2.464383 1.427491 0.000000 5 C 2.424960 2.813714 2.471352 1.438914 0.000000 6 C 1.431591 2.432573 2.837325 2.442173 1.368115 7 H 4.596857 3.421675 2.175310 2.797031 4.216420 8 H 1.090315 2.143186 3.440305 3.913109 3.396081 9 H 2.142556 1.089030 2.177891 3.442086 3.902634 10 C 3.725801 2.482620 1.417867 2.467154 3.765083 11 C 4.230763 3.752317 2.449697 1.419127 2.489708 12 H 3.423162 3.903431 3.448057 2.177495 1.089813 13 H 2.173187 3.400465 3.924437 3.439017 2.145839 14 H 4.924752 4.212420 2.790973 2.192965 3.441880 15 S 4.648518 3.727613 2.774814 3.128516 4.229609 16 O 4.429889 3.651665 3.233222 3.784598 4.563316 17 O 4.807412 4.137521 2.931934 2.554727 3.596303 18 H 4.049150 2.691884 2.160518 3.440585 4.621105 19 H 4.857632 4.612368 3.427917 2.175981 2.722665 6 7 8 9 10 6 C 0.000000 7 H 4.926272 0.000000 8 H 2.172645 5.541768 0.000000 9 H 3.428668 3.680953 2.489659 0.000000 10 C 4.242672 1.085842 4.617366 2.693980 0.000000 11 C 3.732492 2.676724 5.319516 4.617939 2.824475 12 H 2.142328 4.929397 4.304693 4.992275 4.632833 13 H 1.087584 6.006539 2.469811 4.306637 5.328222 14 H 4.615303 2.126894 6.006581 4.921159 2.686010 15 S 4.867680 2.545133 5.528523 4.058800 2.181573 16 O 4.845844 3.646366 5.105086 3.814889 2.929484 17 O 4.586331 2.777478 5.816145 4.782629 2.756124 18 H 4.859602 1.789929 4.758818 2.445490 1.084761 19 H 4.072721 3.717932 5.922855 5.552179 3.892089 11 12 13 14 15 11 C 0.000000 12 H 2.707596 0.000000 13 H 4.627734 2.493833 0.000000 14 H 1.088979 3.705698 5.562452 0.000000 15 S 2.967669 4.854476 5.841641 3.086275 0.000000 16 O 4.025342 5.278281 5.717537 4.363817 1.435967 17 O 1.846140 3.930309 5.495924 2.135900 1.514420 18 H 3.908519 5.567985 5.921761 3.721506 2.704516 19 H 1.086774 2.494952 4.790781 1.825236 3.680875 16 17 18 19 16 O 0.000000 17 O 2.664725 0.000000 18 H 3.106306 3.653422 0.000000 19 H 4.675140 2.290799 4.972615 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025687 0.8280812 0.6989998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8790940594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000040 -0.000047 -0.000011 Rot= 1.000000 0.000008 0.000023 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166828602780E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001783347 0.002346901 -0.000840654 2 6 0.001501601 0.002070794 0.002146124 3 6 -0.003282949 0.000034168 -0.005431732 4 6 -0.001127618 -0.006461296 -0.003770516 5 6 0.003285994 0.000461749 0.003047278 6 6 -0.000453019 -0.002278310 0.001434067 7 1 -0.000823699 -0.000443898 0.000759610 8 1 0.000088915 -0.000017957 -0.000001191 9 1 0.000033453 0.000100398 0.000013308 10 6 0.016446850 0.000968227 -0.016722182 11 6 0.029012698 -0.013204553 -0.016778913 12 1 0.000201547 -0.000047434 0.000128107 13 1 0.000073583 0.000151390 0.000031389 14 1 -0.001390971 0.000735004 0.000834457 15 16 -0.011054221 -0.004662121 0.021646073 16 8 -0.003226835 0.001463741 0.000789264 17 8 -0.029555778 0.019802367 0.014954266 18 1 0.000404941 0.000015757 -0.000824410 19 1 0.001648853 -0.001034928 -0.001414344 ------------------------------------------------------------------- Cartesian Forces: Max 0.029555778 RMS 0.008502677 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 = 0.000003323 at pt 27 Maximum DWI gradient std dev = 0.004620272 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59465 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563703 -1.150827 -0.213307 2 6 0 -1.463429 -1.383058 0.570128 3 6 0 -0.542253 -0.323017 0.874891 4 6 0 -0.803876 0.975858 0.356142 5 6 0 -1.960089 1.183401 -0.467061 6 6 0 -2.820725 0.151201 -0.740210 7 1 0 1.167950 0.119252 2.147648 8 1 0 -3.258794 -1.955697 -0.453621 9 1 0 -1.255357 -2.377484 0.962100 10 6 0 0.717972 -0.609005 1.478514 11 6 0 0.220234 1.967930 0.463259 12 1 0 -2.136957 2.178997 -0.873181 13 1 0 -3.700245 0.299249 -1.362668 14 1 0 0.792602 2.078563 1.384420 15 16 0 1.999166 -0.273655 -0.227319 16 8 0 1.763411 -1.363034 -1.135159 17 8 0 1.617689 1.199211 -0.374345 18 1 0 0.901846 -1.619415 1.829739 19 1 0 0.139020 2.883806 -0.117995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370513 0.000000 3 C 2.440431 1.437057 0.000000 4 C 2.818520 2.458717 1.422893 0.000000 5 C 2.424328 2.812321 2.465844 1.434422 0.000000 6 C 1.427923 2.431705 2.832820 2.439206 1.371402 7 H 4.594828 3.416089 2.177225 2.798458 4.213519 8 H 1.090283 2.144601 3.436595 3.908498 3.397169 9 H 2.144304 1.088953 2.176456 3.437430 3.901161 10 C 3.731651 2.486531 1.426295 2.467292 3.764305 11 C 4.234938 3.751702 2.449340 1.429854 2.496956 12 H 3.421297 3.901925 3.443677 2.176208 1.089691 13 H 2.171516 3.401354 3.920051 3.435268 2.147553 14 H 4.924072 4.211362 2.794467 2.195918 3.436074 15 S 4.646439 3.722399 2.770580 3.123900 4.225658 16 O 4.429307 3.649781 3.230793 3.779597 4.560168 17 O 4.799235 4.129580 2.922861 2.539188 3.579013 18 H 4.050141 2.690169 2.162823 3.437502 4.617547 19 H 4.857166 4.609499 3.425444 2.180395 2.723872 6 7 8 9 10 6 C 0.000000 7 H 4.924457 0.000000 8 H 2.170958 5.537877 0.000000 9 H 3.426731 3.675817 2.489163 0.000000 10 C 4.245353 1.086544 4.621839 2.699673 0.000000 11 C 3.741159 2.674499 5.323454 4.616150 2.814086 12 H 2.144103 4.928526 4.304677 4.990691 4.631851 13 H 1.087625 6.004502 2.471038 4.306615 5.330843 14 H 4.613557 2.135956 6.005620 4.922281 2.690251 15 S 4.865686 2.546716 5.525090 4.053731 2.159579 16 O 4.843882 3.650831 5.102773 3.813210 2.914238 17 O 4.575117 2.780113 5.808599 4.778413 2.740843 18 H 4.857700 1.787411 4.757914 2.445607 1.085402 19 H 4.076073 3.719489 5.922717 5.549060 3.883781 11 12 13 14 15 11 C 0.000000 12 H 2.717898 0.000000 13 H 4.635587 2.493375 0.000000 14 H 1.090129 3.699887 5.558609 0.000000 15 S 2.943841 4.851819 5.839565 3.096196 0.000000 16 O 4.003955 5.275176 5.715460 4.374396 1.437532 17 O 1.801497 3.912311 5.483351 2.132436 1.528554 18 H 3.898834 5.564893 5.920471 3.726297 2.691963 19 H 1.087787 2.499426 4.792609 1.825605 3.666286 16 17 18 19 16 O 0.000000 17 O 2.676784 0.000000 18 H 3.098168 3.648982 0.000000 19 H 4.659282 2.256111 4.965337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086794 0.8305420 0.7002503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1309810997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216363241674E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.51D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002195354 0.002714270 -0.000952956 2 6 0.001695136 0.002324502 0.002580026 3 6 -0.003543191 -0.000575406 -0.006248624 4 6 -0.001071929 -0.007000647 -0.004805725 5 6 0.003717734 0.000677985 0.003673642 6 6 -0.000568580 -0.002681225 0.001743528 7 1 -0.000925961 -0.000530807 0.000802053 8 1 0.000108366 -0.000029668 -0.000008559 9 1 0.000023326 0.000102265 0.000011116 10 6 0.018880788 0.001082138 -0.019452942 11 6 0.034264659 -0.015915591 -0.019934176 12 1 0.000227228 -0.000049958 0.000144202 13 1 0.000096533 0.000179179 0.000022833 14 1 -0.001654809 0.000895429 0.000843098 15 16 -0.012596771 -0.006036906 0.025598783 16 8 -0.003913631 0.001696626 0.000947830 17 8 -0.034855870 0.024289937 0.017572270 18 1 0.000495786 0.000007092 -0.000988412 19 1 0.001816541 -0.001149215 -0.001547983 ------------------------------------------------------------------- Cartesian Forces: Max 0.034855870 RMS 0.010043766 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 = 0.000005460 at pt 28 Maximum DWI gradient std dev = 0.003861096 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86047 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565006 -1.149254 -0.213844 2 6 0 -1.462460 -1.381742 0.571646 3 6 0 -0.544241 -0.323478 0.871248 4 6 0 -0.804423 0.971870 0.353236 5 6 0 -1.957949 1.183836 -0.464898 6 6 0 -2.821064 0.149646 -0.739170 7 1 0 1.161872 0.115783 2.153111 8 1 0 -3.258063 -1.955941 -0.453697 9 1 0 -1.255276 -2.376849 0.962176 10 6 0 0.728862 -0.608433 1.467204 11 6 0 0.240188 1.958567 0.451508 12 1 0 -2.135440 2.178698 -0.872210 13 1 0 -3.699544 0.300502 -1.362529 14 1 0 0.781701 2.084954 1.390740 15 16 0 1.996434 -0.275014 -0.221683 16 8 0 1.761667 -1.362272 -1.134733 17 8 0 1.602438 1.209997 -0.366675 18 1 0 0.905404 -1.619436 1.822774 19 1 0 0.151259 2.876000 -0.128442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373555 0.000000 3 C 2.437790 1.432763 0.000000 4 C 2.814320 2.453611 1.419139 0.000000 5 C 2.423809 2.811072 2.460864 1.429999 0.000000 6 C 1.424315 2.430883 2.828642 2.436441 1.374678 7 H 4.592647 3.410385 2.178748 2.799776 4.210462 8 H 1.090231 2.145978 3.432965 3.904301 3.398326 9 H 2.146021 1.088888 2.174896 3.433365 3.899842 10 C 3.737375 2.490365 1.434278 2.467639 3.763535 11 C 4.239145 3.751148 2.449335 1.440292 2.504359 12 H 3.419537 3.900559 3.439832 2.174801 1.089567 13 H 2.169895 3.402282 3.915999 3.431663 2.149226 14 H 4.922929 4.210125 2.797952 2.197990 3.429445 15 S 4.644468 3.717280 2.766203 3.119303 4.221912 16 O 4.428714 3.647890 3.228043 3.774531 4.557070 17 O 4.791347 4.122033 2.914143 2.523481 3.561838 18 H 4.051251 2.688606 2.164805 3.434810 4.614170 19 H 4.856753 4.606797 3.423413 2.184274 2.724955 6 7 8 9 10 6 C 0.000000 7 H 4.922419 0.000000 8 H 2.169323 5.533833 0.000000 9 H 3.424828 3.670715 2.488577 0.000000 10 C 4.247910 1.087408 4.626143 2.705393 0.000000 11 C 3.749823 2.672229 5.327338 4.614437 2.803557 12 H 2.145887 4.927519 4.304728 4.989256 4.630894 13 H 1.087686 6.002266 2.472330 4.306612 5.333322 14 H 4.611057 2.145547 6.004205 4.923477 2.694990 15 S 4.863786 2.547325 5.521692 4.048809 2.137814 16 O 4.841878 3.654356 5.100386 3.811605 2.899143 17 O 4.564040 2.782215 5.801311 4.774708 2.726341 18 H 4.855901 1.784904 4.757102 2.445986 1.086151 19 H 4.079301 3.720969 5.922577 5.546189 3.875691 11 12 13 14 15 11 C 0.000000 12 H 2.728423 0.000000 13 H 4.643425 2.492881 0.000000 14 H 1.091498 3.693161 5.553946 0.000000 15 S 2.920012 4.849358 5.837543 3.105629 0.000000 16 O 3.982340 5.272080 5.713276 4.384257 1.439064 17 O 1.756561 3.894313 5.470824 2.127831 1.543215 18 H 3.889086 5.561969 5.919279 3.731549 2.679109 19 H 1.089005 2.503680 4.794251 1.825137 3.652705 16 17 18 19 16 O 0.000000 17 O 2.689207 0.000000 18 H 3.089687 3.644891 0.000000 19 H 4.644242 2.222215 4.958318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146532 0.8329808 0.7014472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3847027327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272824851231E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002502938 0.002906246 -0.000940303 2 6 0.001744120 0.002394520 0.002886122 3 6 -0.003330533 -0.001343010 -0.006770788 4 6 -0.000640762 -0.007017179 -0.005778954 5 6 0.003937587 0.000880293 0.004104708 6 6 -0.000647185 -0.002850363 0.002014881 7 1 -0.000948680 -0.000601962 0.000743909 8 1 0.000118840 -0.000038940 -0.000011897 9 1 0.000001978 0.000094234 0.000013758 10 6 0.020354581 0.001078196 -0.021474327 11 6 0.037751094 -0.018056248 -0.022242940 12 1 0.000241522 -0.000045289 0.000157057 13 1 0.000115289 0.000203752 0.000018267 14 1 -0.001821621 0.000990167 0.000729132 15 16 -0.013793838 -0.007045652 0.028835999 16 8 -0.004521275 0.002050581 0.001142366 17 8 -0.038545231 0.027620965 0.019332822 18 1 0.000599625 -0.000011641 -0.001151310 19 1 0.001887429 -0.001208670 -0.001608504 ------------------------------------------------------------------- Cartesian Forces: Max 0.038545231 RMS 0.011143918 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 = 0.000006613 at pt 28 Maximum DWI gradient std dev = 0.003242832 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.12629 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566344 -1.147739 -0.214303 2 6 0 -1.461570 -1.380529 0.573179 3 6 0 -0.545861 -0.324324 0.867667 4 6 0 -0.804619 0.968276 0.350064 5 6 0 -1.955900 1.184335 -0.462722 6 6 0 -2.821408 0.148178 -0.738076 7 1 0 1.156306 0.112158 2.157538 8 1 0 -3.257348 -1.956207 -0.453771 9 1 0 -1.255359 -2.376334 0.962283 10 6 0 0.739492 -0.607933 1.455843 11 6 0 0.260011 1.948955 0.439658 12 1 0 -2.133974 2.178468 -0.871231 13 1 0 -3.698801 0.301805 -1.362412 14 1 0 0.770804 2.091259 1.395527 15 16 0 1.993697 -0.276430 -0.215897 16 8 0 1.759829 -1.361402 -1.134254 17 8 0 1.587202 1.221033 -0.359060 18 1 0 0.909369 -1.619602 1.815326 19 1 0 0.162763 2.868535 -0.138290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376533 0.000000 3 C 2.435369 1.428571 0.000000 4 C 2.810641 2.449132 1.416222 0.000000 5 C 2.423411 2.809978 2.456460 1.425745 0.000000 6 C 1.420843 2.430121 2.824851 2.433937 1.377877 7 H 4.590326 3.404642 2.179829 2.800916 4.207274 8 H 1.090162 2.147289 3.429491 3.900594 3.399537 9 H 2.147669 1.088831 2.173265 3.429926 3.898686 10 C 3.742903 2.494128 1.441705 2.468088 3.762745 11 C 4.243284 3.750617 2.449575 1.450240 2.511811 12 H 3.417916 3.899346 3.436544 2.173317 1.089445 13 H 2.168361 3.403228 3.912330 3.428272 2.150815 14 H 4.921302 4.208689 2.801300 2.199100 3.422063 15 S 4.642537 3.712216 2.761478 3.114511 4.218302 16 O 4.428062 3.645971 3.224814 3.769217 4.553940 17 O 4.783720 4.114876 2.905674 2.507499 3.544808 18 H 4.052485 2.687274 2.166448 3.432473 4.611002 19 H 4.856362 4.604258 3.421761 2.187533 2.725898 6 7 8 9 10 6 C 0.000000 7 H 4.920172 0.000000 8 H 2.167789 5.529685 0.000000 9 H 3.422994 3.665700 2.487906 0.000000 10 C 4.250293 1.088413 4.630248 2.711138 0.000000 11 C 3.758324 2.669883 5.331072 4.612765 2.792885 12 H 2.147644 4.926360 4.304855 4.987981 4.629914 13 H 1.087757 5.999840 2.473687 4.306628 5.335600 14 H 4.607799 2.155484 6.002324 4.924674 2.700047 15 S 4.861913 2.546649 5.518307 4.044017 2.116043 16 O 4.839785 3.656709 5.097933 3.810107 2.883991 17 O 4.553077 2.783620 5.794264 4.771493 2.712490 18 H 4.854236 1.782437 4.756432 2.446707 1.086997 19 H 4.082323 3.722307 5.922400 5.543553 3.867778 11 12 13 14 15 11 C 0.000000 12 H 2.739028 0.000000 13 H 4.651103 2.492350 0.000000 14 H 1.093090 3.685584 5.548490 0.000000 15 S 2.896162 4.847025 5.835529 3.114179 0.000000 16 O 3.960444 5.268924 5.710951 4.393044 1.440569 17 O 1.711507 3.876358 5.458345 2.121880 1.558246 18 H 3.879269 5.559215 5.918198 3.737101 2.665661 19 H 1.090463 2.507667 4.795650 1.823860 3.639938 16 17 18 19 16 O 0.000000 17 O 2.701795 0.000000 18 H 3.080580 3.640965 0.000000 19 H 4.629788 2.189070 4.951506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205941 0.8354285 0.7026103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6449288080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333537889517E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685484 0.002923698 -0.000798344 2 6 0.001650522 0.002284186 0.003047540 3 6 -0.002700303 -0.002133877 -0.007044101 4 6 0.000117264 -0.006647705 -0.006616375 5 6 0.003955807 0.001043246 0.004316787 6 6 -0.000683516 -0.002772474 0.002241177 7 1 -0.000895669 -0.000653186 0.000604396 8 1 0.000118290 -0.000043634 -0.000009564 9 1 -0.000028879 0.000078552 0.000022961 10 6 0.020888972 0.000946568 -0.022751855 11 6 0.039118969 -0.019358053 -0.023492639 12 1 0.000244210 -0.000034058 0.000168871 13 1 0.000127523 0.000224291 0.000020659 14 1 -0.001876177 0.001011557 0.000522996 15 16 -0.014636579 -0.007610851 0.031267859 16 8 -0.005033716 0.002534717 0.001370543 17 8 -0.040243687 0.029455866 0.020031916 18 1 0.000707425 -0.000039730 -0.001301843 19 1 0.001855028 -0.001209111 -0.001600983 ------------------------------------------------------------------- Cartesian Forces: Max 0.040243687 RMS 0.011721666 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 = 0.000007109 at pt 19 Maximum DWI gradient std dev = 0.002858868 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39211 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567713 -1.146287 -0.214650 2 6 0 -1.460778 -1.379436 0.574723 3 6 0 -0.547039 -0.325542 0.864078 4 6 0 -0.804367 0.965020 0.346580 5 6 0 -1.953931 1.184891 -0.460540 6 6 0 -2.821752 0.146838 -0.736903 7 1 0 1.151357 0.108345 2.160840 8 1 0 -3.256685 -1.956474 -0.453809 9 1 0 -1.255644 -2.375938 0.962466 10 6 0 0.749947 -0.607538 1.444262 11 6 0 0.279548 1.939138 0.427722 12 1 0 -2.132552 2.178323 -0.870198 13 1 0 -3.698030 0.303190 -1.362260 14 1 0 0.760072 2.097358 1.398732 15 16 0 1.990894 -0.277881 -0.209852 16 8 0 1.757855 -1.360345 -1.133695 17 8 0 1.572051 1.232223 -0.351558 18 1 0 0.913882 -1.619960 1.807194 19 1 0 0.173523 2.861386 -0.147681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379411 0.000000 3 C 2.433187 1.424548 0.000000 4 C 2.807488 2.445281 1.414063 0.000000 5 C 2.423135 2.809046 2.452624 1.421718 0.000000 6 C 1.417553 2.429429 2.821454 2.431707 1.380957 7 H 4.587869 3.398898 2.180459 2.801837 4.203974 8 H 1.090083 2.148519 3.426214 3.897386 3.400792 9 H 2.149226 1.088780 2.171618 3.427093 3.897699 10 C 3.748215 2.497845 1.448554 2.468550 3.761918 11 C 4.247280 3.750104 2.449986 1.459576 2.519192 12 H 3.416452 3.898298 3.433789 2.171803 1.089327 13 H 2.166936 3.404179 3.909044 3.425119 2.152295 14 H 4.919186 4.207049 2.804432 2.199246 3.413986 15 S 4.640588 3.707158 2.756212 3.109326 4.214759 16 O 4.427303 3.643989 3.220939 3.763445 4.550683 17 O 4.776369 4.108139 2.897403 2.491216 3.527983 18 H 4.053853 2.686233 2.167781 3.430437 4.608054 19 H 4.855956 4.601888 3.420435 2.190152 2.726642 6 7 8 9 10 6 C 0.000000 7 H 4.917722 0.000000 8 H 2.166387 5.525459 0.000000 9 H 3.421250 3.660794 2.487157 0.000000 10 C 4.252482 1.089542 4.634156 2.716940 0.000000 11 C 3.766531 2.667499 5.334589 4.611144 2.782119 12 H 2.149348 4.925044 4.305067 4.986875 4.628882 13 H 1.087833 5.997229 2.475107 4.306662 5.337649 14 H 4.603795 2.165660 5.999983 4.925831 2.705298 15 S 4.860014 2.544440 5.514914 4.039329 2.093971 16 O 4.837546 3.657711 5.095413 3.808740 2.868529 17 O 4.542252 2.784282 5.787481 4.768788 2.699174 18 H 4.852728 1.780028 4.755944 2.447837 1.087931 19 H 4.085049 3.723528 5.922146 5.541164 3.860049 11 12 13 14 15 11 C 0.000000 12 H 2.749552 0.000000 13 H 4.658486 2.491780 0.000000 14 H 1.094895 3.677210 5.542273 0.000000 15 S 2.872347 4.844771 5.833485 3.121574 0.000000 16 O 3.938274 5.265631 5.708439 4.400507 1.442054 17 O 1.666604 3.858520 5.445950 2.114541 1.573507 18 H 3.869431 5.556631 5.917236 3.742853 2.651341 19 H 1.092186 2.511292 4.796716 1.821859 3.627906 16 17 18 19 16 O 0.000000 17 O 2.714345 0.000000 18 H 3.070589 3.637080 0.000000 19 H 4.615771 2.156760 4.944909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265996 0.8379132 0.7037536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9152958839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395550192138E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002745126 0.002795531 -0.000541565 2 6 0.001441246 0.002021522 0.003069653 3 6 -0.001771559 -0.002836649 -0.007147322 4 6 0.001077919 -0.006071549 -0.007271649 5 6 0.003808576 0.001150681 0.004318860 6 6 -0.000680446 -0.002476756 0.002423549 7 1 -0.000782336 -0.000684869 0.000413083 8 1 0.000105953 -0.000042159 -0.000000557 9 1 -0.000066294 0.000058051 0.000039588 10 6 0.020606639 0.000688534 -0.023309501 11 6 0.038217076 -0.019583559 -0.023552712 12 1 0.000236138 -0.000017716 0.000181718 13 1 0.000131681 0.000240270 0.000031789 14 1 -0.001823745 0.000966697 0.000270167 15 16 -0.015101174 -0.007751352 0.032875290 16 8 -0.005451581 0.003133484 0.001622052 17 8 -0.039729777 0.029634661 0.019539309 18 1 0.000807302 -0.000076385 -0.001428134 19 1 0.001719508 -0.001148438 -0.001533616 ------------------------------------------------------------------- Cartesian Forces: Max 0.039729777 RMS 0.011745264 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= -0.0023651199 Current lowest Hessian eigenvalue = 0.0002729939 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007322 at pt 19 Maximum DWI gradient std dev = 0.002621435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65793 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569123 -1.144893 -0.214849 2 6 0 -1.460095 -1.378480 0.576288 3 6 0 -0.547713 -0.327128 0.860367 4 6 0 -0.803584 0.962004 0.342711 5 6 0 -1.952020 1.185500 -0.458348 6 6 0 -2.822095 0.145662 -0.735613 7 1 0 1.147096 0.104267 2.162956 8 1 0 -3.256114 -1.956715 -0.453768 9 1 0 -1.256177 -2.375664 0.962782 10 6 0 0.760368 -0.607294 1.432242 11 6 0 0.298591 1.929232 0.415737 12 1 0 -2.131167 2.178285 -0.869047 13 1 0 -3.697242 0.304699 -1.362009 14 1 0 0.749592 2.103187 1.400371 15 16 0 1.987961 -0.279364 -0.203403 16 8 0 1.755680 -1.359007 -1.133020 17 8 0 1.557108 1.243476 -0.344272 18 1 0 0.919083 -1.620576 1.798149 19 1 0 0.183454 2.854573 -0.156742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382174 0.000000 3 C 2.431239 1.420733 0.000000 4 C 2.804820 2.442013 1.412551 0.000000 5 C 2.422982 2.808284 2.449312 1.417939 0.000000 6 C 1.414468 2.428814 2.818421 2.429729 1.383897 7 H 4.585264 3.393155 2.180647 2.802527 4.200574 8 H 1.089997 2.149664 3.423147 3.894637 3.402087 9 H 2.150683 1.088731 2.170002 3.424814 3.896883 10 C 3.753322 2.501568 1.454857 2.468950 3.761048 11 C 4.251078 3.749629 2.450529 1.468215 2.526343 12 H 3.415156 3.897423 3.431515 2.170294 1.089215 13 H 2.165628 3.405130 3.906109 3.422188 2.153651 14 H 4.916588 4.205216 2.807319 2.198477 3.405245 15 S 4.638565 3.702036 2.750188 3.103540 4.211208 16 O 4.426376 3.641885 3.216207 3.756955 4.547169 17 O 4.769364 4.101902 2.889330 2.474680 3.511460 18 H 4.055368 2.685524 2.168855 3.428643 4.605330 19 H 4.855490 4.599710 3.419407 2.192149 2.727090 6 7 8 9 10 6 C 0.000000 7 H 4.915068 0.000000 8 H 2.165132 5.521155 0.000000 9 H 3.419609 3.655981 2.486338 0.000000 10 C 4.254477 1.090789 4.637898 2.722862 0.000000 11 C 3.774310 2.665189 5.337841 4.609631 2.771369 12 H 2.150987 4.923576 4.305367 4.985946 4.627781 13 H 1.087909 5.994427 2.476588 4.306715 5.339461 14 H 4.599053 2.176057 5.997193 4.926937 2.710690 15 S 4.858039 2.540449 5.511489 4.034711 2.071197 16 O 4.835079 3.657185 5.092811 3.807527 2.852418 17 O 4.531640 2.784259 5.781030 4.766669 2.686288 18 H 4.851387 1.777683 4.755668 2.449439 1.088953 19 H 4.087373 3.724753 5.921769 5.539066 3.852560 11 12 13 14 15 11 C 0.000000 12 H 2.759786 0.000000 13 H 4.665422 2.491169 0.000000 14 H 1.096890 3.668062 5.535308 0.000000 15 S 2.848720 4.842555 5.831383 3.127651 0.000000 16 O 3.915901 5.262101 5.705674 4.406481 1.443527 17 O 1.622265 3.840915 5.433717 2.105936 1.588874 18 H 3.859690 5.554215 5.916395 3.748782 2.635822 19 H 1.094187 2.514402 4.797325 1.819257 3.616627 16 17 18 19 16 O 0.000000 17 O 2.726622 0.000000 18 H 3.059422 3.633158 0.000000 19 H 4.602095 2.125495 4.938593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327710 0.8404643 0.7048869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1987308814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000026 -0.000045 -0.000131 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455832542073E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002694681 0.002559585 -0.000190787 2 6 0.001152305 0.001642667 0.002965669 3 6 -0.000670528 -0.003383470 -0.007154619 4 6 0.002089459 -0.005442680 -0.007715380 5 6 0.003533558 0.001191752 0.004130847 6 6 -0.000645942 -0.002010452 0.002565225 7 1 -0.000628042 -0.000700236 0.000199985 8 1 0.000081632 -0.000033304 0.000016087 9 1 -0.000106958 0.000035588 0.000063829 10 6 0.019639343 0.000310577 -0.023175284 11 6 0.035006296 -0.018536080 -0.022342509 12 1 0.000218327 0.000002164 0.000197200 13 1 0.000126559 0.000251183 0.000052721 14 1 -0.001681521 0.000870787 0.000017824 15 16 -0.015129295 -0.007533547 0.033651235 16 8 -0.005784301 0.003816858 0.001879901 17 8 -0.036879058 0.028106010 0.017772256 18 1 0.000886669 -0.000120820 -0.001519299 19 1 0.001486178 -0.001026583 -0.001414899 ------------------------------------------------------------------- Cartesian Forces: Max 0.036879058 RMS 0.011211640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007445 at pt 29 Maximum DWI gradient std dev = 0.002563205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 2.92373 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570595 -1.143536 -0.214845 2 6 0 -1.459532 -1.377681 0.577893 3 6 0 -0.547798 -0.329110 0.856358 4 6 0 -0.802183 0.959087 0.338333 5 6 0 -1.950136 1.186162 -0.456127 6 6 0 -2.822441 0.144686 -0.734146 7 1 0 1.143584 0.099778 2.163819 8 1 0 -3.255697 -1.956887 -0.453582 9 1 0 -1.257027 -2.375516 0.963311 10 6 0 0.770951 -0.607271 1.419475 11 6 0 0.316816 1.919455 0.403779 12 1 0 -2.129813 2.178383 -0.867683 13 1 0 -3.696459 0.306390 -1.361562 14 1 0 0.739374 2.108747 1.400506 15 16 0 1.984829 -0.280895 -0.196336 16 8 0 1.753198 -1.357258 -1.132182 17 8 0 1.542592 1.254684 -0.337383 18 1 0 0.925149 -1.621559 1.787870 19 1 0 0.192369 2.848175 -0.165604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384817 0.000000 3 C 2.429501 1.417146 0.000000 4 C 2.802555 2.439259 1.411565 0.000000 5 C 2.422949 2.807700 2.446471 1.414399 0.000000 6 C 1.411601 2.428285 2.815704 2.427942 1.386681 7 H 4.582467 3.387368 2.180407 2.803003 4.197077 8 H 1.089908 2.150727 3.420280 3.892270 3.403418 9 H 2.152043 1.088683 2.168461 3.423019 3.896249 10 C 3.758260 2.505364 1.460676 2.469231 3.760133 11 C 4.254615 3.749244 2.451209 1.476058 2.533027 12 H 3.414034 3.896736 3.429666 2.168814 1.089111 13 H 2.164443 3.406086 3.903472 3.419429 2.154868 14 H 4.913512 4.203220 2.809992 2.196890 3.395837 15 S 4.636419 3.696755 2.743116 3.096912 4.207576 16 O 4.425197 3.639562 3.210289 3.749379 4.543205 17 O 4.762855 4.096319 2.881519 2.458035 3.495417 18 H 4.057043 2.685186 2.169726 3.427035 4.602834 19 H 4.854910 4.597763 3.418683 2.193567 2.727089 6 7 8 9 10 6 C 0.000000 7 H 4.912187 0.000000 8 H 2.164033 5.516732 0.000000 9 H 3.418084 3.651196 2.485461 0.000000 10 C 4.256289 1.092164 4.641520 2.729006 0.000000 11 C 3.781483 2.663177 5.340781 4.608343 2.760837 12 H 2.152553 4.921964 4.305758 4.985207 4.626596 13 H 1.087982 5.991412 2.478129 4.306795 5.341039 14 H 4.593561 2.186776 5.993965 4.928019 2.716268 15 S 4.855945 2.534352 5.508016 4.030118 2.047161 16 O 4.832261 3.654888 5.090096 3.806493 2.835179 17 O 4.521397 2.783708 5.775056 4.765294 2.673735 18 H 4.850218 1.775402 4.755630 2.451579 1.090078 19 H 4.089153 3.726220 5.921208 5.537341 3.845431 11 12 13 14 15 11 C 0.000000 12 H 2.769413 0.000000 13 H 4.671700 2.490513 0.000000 14 H 1.099023 3.658109 5.527578 0.000000 15 S 2.825587 4.840354 5.829210 3.132324 0.000000 16 O 3.893484 5.258183 5.702552 4.410843 1.444998 17 O 1.579167 3.823741 5.421795 2.096388 1.604204 18 H 3.850267 5.551964 5.915671 3.754962 2.618660 19 H 1.096451 2.516757 4.797288 1.816224 3.606236 16 17 18 19 16 O 0.000000 17 O 2.738303 0.000000 18 H 3.046674 3.629147 0.000000 19 H 4.588696 2.095668 4.932702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392261 0.8431167 0.7060151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4975692500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000029 -0.000049 -0.000164 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511416958208E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002549976 0.002252311 0.000233770 2 6 0.000820328 0.001182292 0.002746323 3 6 0.000492048 -0.003745412 -0.007119280 4 6 0.002998810 -0.004862608 -0.007920516 5 6 0.003155734 0.001156917 0.003769294 6 6 -0.000592008 -0.001425728 0.002666889 7 1 -0.000452650 -0.000703928 -0.000007790 8 1 0.000045048 -0.000016097 0.000041903 9 1 -0.000147480 0.000013661 0.000095351 10 6 0.018076772 -0.000179970 -0.022341511 11 6 0.029554809 -0.016092538 -0.019839795 12 1 0.000191383 0.000024083 0.000216252 13 1 0.000110630 0.000256182 0.000084229 14 1 -0.001471618 0.000742410 -0.000192893 15 16 -0.014615861 -0.007033938 0.033555383 16 8 -0.006043645 0.004545052 0.002119497 17 8 -0.031670526 0.024906941 0.014709827 18 1 0.000932296 -0.000172694 -0.001564596 19 1 0.001165907 -0.000846937 -0.001252337 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555383 RMS 0.010147798 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 = 0.000007441 at pt 29 Maximum DWI gradient std dev = 0.002794275 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18949 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572173 -1.142187 -0.214545 2 6 0 -1.459104 -1.377076 0.579564 3 6 0 -0.547143 -0.331573 0.851767 4 6 0 -0.800045 0.956082 0.333240 5 6 0 -1.948242 1.186874 -0.453858 6 6 0 -2.822804 0.143965 -0.732403 7 1 0 1.140902 0.094602 2.163318 8 1 0 -3.255548 -1.956916 -0.453123 9 1 0 -1.258306 -2.375505 0.964190 10 6 0 0.781960 -0.607597 1.405534 11 6 0 0.333660 1.910199 0.392000 12 1 0 -2.128494 2.178666 -0.865947 13 1 0 -3.695732 0.308350 -1.360761 14 1 0 0.729353 2.114103 1.399218 15 16 0 1.981423 -0.282510 -0.188326 16 8 0 1.750224 -1.354887 -1.131111 17 8 0 1.528913 1.265686 -0.331213 18 1 0 0.932316 -1.623110 1.775876 19 1 0 0.199908 2.842355 -0.174403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387337 0.000000 3 C 2.427933 1.413805 0.000000 4 C 2.800578 2.436937 1.410987 0.000000 5 C 2.423032 2.807322 2.444058 1.411080 0.000000 6 C 1.408964 2.427859 2.813247 2.426249 1.389282 7 H 4.579389 3.381442 2.179746 2.803321 4.193505 8 H 1.089819 2.151712 3.417591 3.890169 3.404771 9 H 2.153309 1.088631 2.167037 3.421633 3.895821 10 C 3.763064 2.509322 1.466071 2.469341 3.759185 11 C 4.257795 3.749048 2.452090 1.482929 2.538848 12 H 3.413097 3.896265 3.428193 2.167380 1.089017 13 H 2.163390 3.407055 3.901076 3.416753 2.155922 14 H 4.909962 4.201132 2.812557 2.194625 3.385729 15 S 4.634109 3.691200 2.734565 3.089126 4.203791 16 O 4.423624 3.636851 3.202635 3.740156 4.538488 17 O 4.757138 4.091693 2.874141 2.441597 3.480210 18 H 4.058879 2.685253 2.170448 3.425566 4.600580 19 H 4.854134 4.596128 3.418323 2.194455 2.726400 6 7 8 9 10 6 C 0.000000 7 H 4.909033 0.000000 8 H 2.163092 5.512101 0.000000 9 H 3.416696 3.646305 2.484546 0.000000 10 C 4.257927 1.093691 4.645077 2.735502 0.000000 11 C 3.787760 2.661879 5.343334 4.607496 2.750913 12 H 2.154044 4.920235 4.306241 4.984687 4.625324 13 H 1.088053 5.988143 2.479718 4.306916 5.342385 14 H 4.587272 2.198091 5.990308 4.929160 2.722215 15 S 4.853709 2.525652 5.504508 4.025514 2.021084 16 O 4.828883 3.650419 5.087225 3.805680 2.816122 17 O 4.511834 2.782926 5.769843 4.764969 2.661469 18 H 4.849220 1.773176 4.755845 2.454334 1.091342 19 H 4.090166 3.728345 5.920377 5.536140 3.838901 11 12 13 14 15 11 C 0.000000 12 H 2.777896 0.000000 13 H 4.676974 2.489810 0.000000 14 H 1.101198 3.647249 5.519022 0.000000 15 S 2.803546 4.838178 5.826989 3.135558 0.000000 16 O 3.871345 5.253642 5.698906 4.413460 1.446476 17 O 1.538527 3.807374 5.410487 2.086504 1.619287 18 H 3.841585 5.549890 5.915053 3.761625 2.599216 19 H 1.098916 2.517969 4.796315 1.812994 3.597050 16 17 18 19 16 O 0.000000 17 O 2.748858 0.000000 18 H 3.031748 3.625037 0.000000 19 H 4.575545 2.068026 4.927514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461095 0.8459112 0.7071348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8129387183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559632752352E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002328273 0.001905852 0.000712991 2 6 0.000482316 0.000671532 0.002414173 3 6 0.001614354 -0.003917885 -0.007068520 4 6 0.003659621 -0.004375140 -0.007848627 5 6 0.002683426 0.001036410 0.003242024 6 6 -0.000537633 -0.000779796 0.002722796 7 1 -0.000277018 -0.000700789 -0.000183589 8 1 -0.000004528 0.000010177 0.000079578 9 1 -0.000184114 -0.000005638 0.000132839 10 6 0.015944860 -0.000777497 -0.020731471 11 6 0.022171227 -0.012298746 -0.016160957 12 1 0.000155139 0.000046417 0.000238529 13 1 0.000081386 0.000253576 0.000126947 14 1 -0.001216816 0.000601447 -0.000331480 15 16 -0.013395819 -0.006311926 0.032472869 16 8 -0.006237896 0.005264775 0.002303629 17 8 -0.024318620 0.020229778 0.010482591 18 1 0.000928458 -0.000232275 -0.001550815 19 1 0.000779931 -0.000620272 -0.001053505 ------------------------------------------------------------------- Cartesian Forces: Max 0.032472869 RMS 0.008643325 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 = 0.000007035 at pt 29 Maximum DWI gradient std dev = 0.003431500 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 3.45511 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573924 -1.140801 -0.213774 2 6 0 -1.458836 -1.376748 0.581315 3 6 0 -0.545485 -0.334689 0.846135 4 6 0 -0.797008 0.952730 0.327126 5 6 0 -1.946322 1.187621 -0.451543 6 6 0 -2.823219 0.143592 -0.730225 7 1 0 1.139159 0.088254 2.161312 8 1 0 -3.255904 -1.956654 -0.452118 9 1 0 -1.260198 -2.375659 0.965651 10 6 0 0.793643 -0.608521 1.389925 11 6 0 0.348080 1.902202 0.380718 12 1 0 -2.127254 2.179220 -0.863581 13 1 0 -3.695194 0.310704 -1.359306 14 1 0 0.719455 2.119396 1.396595 15 16 0 1.977708 -0.284260 -0.178908 16 8 0 1.746444 -1.351543 -1.129708 17 8 0 1.516875 1.276164 -0.326360 18 1 0 0.940828 -1.625611 1.761503 19 1 0 0.205396 2.837444 -0.183252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389698 0.000000 3 C 2.426477 1.410754 0.000000 4 C 2.798727 2.434974 1.410703 0.000000 5 C 2.423214 2.807209 2.442077 1.407984 0.000000 6 C 1.406604 2.427573 2.811003 2.424505 1.391621 7 H 4.575871 3.375233 2.178668 2.803623 4.189965 8 H 1.089734 2.152610 3.415056 3.888175 3.406093 9 H 2.154482 1.088574 2.165792 3.420589 3.895659 10 C 3.767716 2.513500 1.471038 2.469255 3.758262 11 C 4.260445 3.749226 2.453315 1.488488 2.543140 12 H 3.412374 3.896077 3.427078 2.166014 1.088936 13 H 2.162489 3.408050 3.898869 3.414049 2.156751 14 H 4.905968 4.199126 2.815247 2.191925 3.374935 15 S 4.631656 3.685282 2.723923 3.079815 4.199853 16 O 4.421417 3.633463 3.192316 3.728429 4.532524 17 O 4.752792 4.088602 2.867564 2.426048 3.466589 18 H 4.060818 2.685733 2.171060 3.424230 4.598638 19 H 4.853038 4.594958 3.418463 2.194868 2.724662 6 7 8 9 10 6 C 0.000000 7 H 4.905557 0.000000 8 H 2.162312 5.507108 0.000000 9 H 3.415502 3.641069 2.483641 0.000000 10 C 4.259390 1.095406 4.648593 2.742453 0.000000 11 C 3.792630 2.662091 5.345380 4.607472 2.742399 12 H 2.155442 4.918493 4.306809 4.984455 4.624006 13 H 1.088123 5.984581 2.481306 4.307108 5.343492 14 H 4.580143 2.210539 5.986268 4.930543 2.728934 15 S 4.851382 2.513675 5.501113 4.020945 1.992082 16 O 4.824607 3.643161 5.084169 3.805160 2.794362 17 O 4.503581 2.782501 5.765964 4.766260 2.649667 18 H 4.848384 1.771021 4.756286 2.457736 1.092797 19 H 4.090052 3.731881 5.919144 5.535737 3.833483 11 12 13 14 15 11 C 0.000000 12 H 2.784295 0.000000 13 H 4.680664 2.489082 0.000000 14 H 1.103222 3.635345 5.509581 0.000000 15 S 2.783789 4.836137 5.824873 3.137351 0.000000 16 O 3.850151 5.248109 5.694490 4.414105 1.447962 17 O 1.502653 3.792598 5.400441 2.077377 1.633717 18 H 3.834498 5.548056 5.914513 3.769250 2.576730 19 H 1.101407 2.517412 4.793967 1.809907 3.589727 16 17 18 19 16 O 0.000000 17 O 2.757337 0.000000 18 H 3.013840 3.620952 0.000000 19 H 4.562698 2.044029 4.923595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535671 0.8488769 0.7082197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1415966672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.000016 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598643433521E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002055794 0.001551154 0.001219978 2 6 0.000182413 0.000144997 0.001963383 3 6 0.002569918 -0.003905392 -0.006994674 4 6 0.003938582 -0.003962193 -0.007446880 5 6 0.002117088 0.000824071 0.002556922 6 6 -0.000516125 -0.000150084 0.002717671 7 1 -0.000128092 -0.000695226 -0.000295753 8 1 -0.000067839 0.000045099 0.000133101 9 1 -0.000211688 -0.000020527 0.000172023 10 6 0.013216426 -0.001472547 -0.018180707 11 6 0.013762949 -0.007600185 -0.011765295 12 1 0.000109157 0.000066309 0.000260828 13 1 0.000035152 0.000240310 0.000180685 14 1 -0.000940137 0.000468809 -0.000384293 15 16 -0.011244637 -0.005385535 0.030183979 16 8 -0.006363333 0.005895039 0.002371898 17 8 -0.015631901 0.014629777 0.005598418 18 1 0.000854629 -0.000299655 -0.001459434 19 1 0.000373232 -0.000374221 -0.000831848 ------------------------------------------------------------------- Cartesian Forces: Max 0.030183979 RMS 0.006914248 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 = 0.000005842 at pt 33 Maximum DWI gradient std dev = 0.004447700 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72037 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.575941 -1.139341 -0.212234 2 6 0 -1.458757 -1.376860 0.583077 3 6 0 -0.542460 -0.338684 0.838844 4 6 0 -0.792950 0.948759 0.319694 5 6 0 -1.944437 1.188334 -0.449288 6 6 0 -2.823787 0.143703 -0.727404 7 1 0 1.138361 0.079995 2.157910 8 1 0 -3.257247 -1.955832 -0.449998 9 1 0 -1.262937 -2.376021 0.968023 10 6 0 0.805851 -0.610507 1.372618 11 6 0 0.358443 1.896643 0.370481 12 1 0 -2.126257 2.180155 -0.860238 13 1 0 -3.695193 0.313550 -1.356660 14 1 0 0.709792 2.124823 1.392738 15 16 0 1.973884 -0.286152 -0.167688 16 8 0 1.741401 -1.346718 -1.127884 17 8 0 1.507870 1.285516 -0.323744 18 1 0 0.950540 -1.629725 1.744298 19 1 0 0.207798 2.833977 -0.192148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391773 0.000000 3 C 2.425048 1.408129 0.000000 4 C 2.796813 2.433346 1.410592 0.000000 5 C 2.423440 2.807469 2.440616 1.405223 0.000000 6 C 1.404646 2.427505 2.808965 2.422566 1.393506 7 H 4.571695 3.368612 2.177243 2.804238 4.186829 8 H 1.089665 2.153374 3.412675 3.886109 3.407236 9 H 2.155542 1.088508 2.164836 3.419850 3.895874 10 C 3.771993 2.517761 1.475380 2.469033 3.757559 11 C 4.262319 3.750099 2.455133 1.492237 2.544991 12 H 3.411917 3.896290 3.426345 2.164783 1.088874 13 H 2.161788 3.409063 3.896841 3.411256 2.157248 14 H 4.901707 4.197611 2.818474 2.189242 3.363777 15 S 4.629344 3.679174 2.710693 3.068863 4.196028 16 O 4.418242 3.628954 3.178077 3.713170 4.524642 17 O 4.750776 4.087963 2.862426 2.412714 3.455955 18 H 4.062581 2.686464 2.171563 3.423132 4.597191 19 H 4.851481 4.594511 3.419299 2.194887 2.721466 6 7 8 9 10 6 C 0.000000 7 H 4.901807 0.000000 8 H 2.161688 5.501559 0.000000 9 H 3.414635 3.635117 2.482864 0.000000 10 C 4.260657 1.097287 4.651945 2.749658 0.000000 11 C 3.795357 2.665218 5.346772 4.608860 2.736833 12 H 2.156694 4.917074 4.307416 4.984636 4.622845 13 H 1.088191 5.980802 2.482726 4.307413 5.344365 14 H 4.572309 2.224968 5.982042 4.932508 2.737090 15 S 4.849300 2.498113 5.498388 4.016765 1.960116 16 O 4.818992 3.632576 5.081047 3.805041 2.769435 17 O 4.497769 2.783599 5.764427 4.769998 2.639200 18 H 4.847670 1.769037 4.756759 2.461512 1.094480 19 H 4.088347 3.738066 5.917373 5.536528 3.830226 11 12 13 14 15 11 C 0.000000 12 H 2.787253 0.000000 13 H 4.682005 2.488416 0.000000 14 H 1.104772 3.622448 5.499435 0.000000 15 S 2.768370 4.834610 5.823378 3.137780 0.000000 16 O 3.831065 5.241111 5.689059 4.412408 1.449421 17 O 1.475333 3.780883 5.392912 2.070670 1.646713 18 H 3.830565 5.546663 5.913974 3.778648 2.551100 19 H 1.103558 2.514287 4.789779 1.807418 3.585368 16 17 18 19 16 O 0.000000 17 O 2.762215 0.000000 18 H 2.992487 3.617463 0.000000 19 H 4.550357 2.026138 4.922004 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615793 0.8519472 0.7091872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4671892296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000020 -0.000065 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628330214452E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001790109 0.001223059 0.001695725 2 6 -0.000023216 -0.000339289 0.001395328 3 6 0.003157859 -0.003711039 -0.006829039 4 6 0.003763017 -0.003544032 -0.006694272 5 6 0.001488472 0.000535175 0.001765046 6 6 -0.000580040 0.000342329 0.002632123 7 1 -0.000044642 -0.000688568 -0.000304889 8 1 -0.000142286 0.000084005 0.000204768 9 1 -0.000222182 -0.000029756 0.000200927 10 6 0.009926609 -0.002218826 -0.014546136 11 6 0.006287860 -0.003168003 -0.007710845 12 1 0.000055727 0.000077853 0.000273151 13 1 -0.000030070 0.000213083 0.000241355 14 1 -0.000671318 0.000364879 -0.000366552 15 16 -0.008007189 -0.004221648 0.026464323 16 8 -0.006388451 0.006314644 0.002236660 17 8 -0.007504548 0.009301180 0.001235262 18 1 0.000691596 -0.000370255 -0.001272361 19 1 0.000032910 -0.000164790 -0.000620575 ------------------------------------------------------------------- Cartesian Forces: Max 0.026464323 RMS 0.005306829 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 = 0.000003872 at pt 33 Maximum DWI gradient std dev = 0.004969307 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98498 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.578336 -1.137814 -0.209588 2 6 0 -1.458861 -1.377620 0.584572 3 6 0 -0.537968 -0.343631 0.829481 4 6 0 -0.788024 0.944101 0.310989 5 6 0 -1.942784 1.188865 -0.447382 6 6 0 -2.824730 0.144366 -0.723806 7 1 0 1.137855 0.069110 2.154258 8 1 0 -3.260310 -1.954128 -0.445855 9 1 0 -1.266574 -2.376642 0.971445 10 6 0 0.817372 -0.614170 1.355179 11 6 0 0.363746 1.894371 0.361584 12 1 0 -2.125811 2.181478 -0.855772 13 1 0 -3.696393 0.316797 -1.352115 14 1 0 0.700836 2.130549 1.387724 15 16 0 1.970707 -0.288002 -0.154973 16 8 0 1.734705 -1.339982 -1.125729 17 8 0 1.503115 1.293153 -0.323967 18 1 0 0.960084 -1.636243 1.725143 19 1 0 0.206557 2.832264 -0.201084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393349 0.000000 3 C 2.423529 1.406114 0.000000 4 C 2.794743 2.432131 1.410538 0.000000 5 C 2.423614 2.808194 2.439761 1.403035 0.000000 6 C 1.403251 2.427734 2.807156 2.420444 1.394710 7 H 4.566673 3.361528 2.175723 2.805755 4.184820 8 H 1.089624 2.153918 3.410474 3.883908 3.407973 9 H 2.156444 1.088434 2.164290 3.419437 3.896558 10 C 3.775385 2.521493 1.478680 2.468975 3.757475 11 C 4.263358 3.752005 2.457777 1.494037 2.544060 12 H 3.411748 3.896998 3.426004 2.163817 1.088835 13 H 2.161322 3.410038 3.895020 3.408524 2.157357 14 H 4.897608 4.197212 2.822736 2.187172 3.353074 15 S 4.628062 3.673708 2.695495 3.057090 4.193096 16 O 4.413899 3.622900 3.159209 3.693962 4.514326 17 O 4.751939 4.090449 2.859287 2.402982 3.449685 18 H 4.063500 2.686835 2.171915 3.422556 4.596492 19 H 4.849455 4.594997 3.420920 2.194668 2.716817 6 7 8 9 10 6 C 0.000000 7 H 4.898060 0.000000 8 H 2.161172 5.495265 0.000000 9 H 3.414265 3.627951 2.482386 0.000000 10 C 4.261744 1.099140 4.654751 2.756155 0.000000 11 C 3.795651 2.672921 5.347587 4.612095 2.736016 12 H 2.157714 4.916695 4.307941 4.985325 4.622367 13 H 1.088256 5.977119 2.483662 4.307849 5.345111 14 H 4.564328 2.242341 5.978066 4.935459 2.747384 15 S 4.848374 2.480670 5.497647 4.013879 1.927985 16 O 4.811785 3.619404 5.078344 3.805322 2.742846 17 O 4.495534 2.788063 5.766273 4.776679 2.632044 18 H 4.846931 1.767477 4.756680 2.464601 1.096301 19 H 4.084940 3.748329 5.915119 5.538740 3.830529 11 12 13 14 15 11 C 0.000000 12 H 2.786086 0.000000 13 H 4.680836 2.487995 0.000000 14 H 1.105610 3.609127 5.489265 0.000000 15 S 2.758969 4.834347 5.823654 3.137177 0.000000 16 O 3.814796 5.232316 5.682692 4.408051 1.450767 17 O 1.459316 3.773730 5.389364 2.067551 1.657484 18 H 3.831469 5.546067 5.913261 3.790750 2.524668 19 H 1.104964 2.508402 4.783876 1.805830 3.584747 16 17 18 19 16 O 0.000000 17 O 2.762220 0.000000 18 H 2.969053 3.615950 0.000000 19 H 4.538484 2.016190 4.923993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697134 0.8548372 0.7098907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7563011373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000098 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650484337601E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001630727 0.000947433 0.002037572 2 6 -0.000105147 -0.000695116 0.000757053 3 6 0.003165608 -0.003346738 -0.006423627 4 6 0.003239332 -0.003041329 -0.005725558 5 6 0.000911624 0.000226997 0.001010743 6 6 -0.000767831 0.000575413 0.002476146 7 1 -0.000058924 -0.000675375 -0.000196168 8 1 -0.000215649 0.000115134 0.000285112 9 1 -0.000207476 -0.000034046 0.000198159 10 6 0.006444972 -0.002868150 -0.010134704 11 6 0.001868970 -0.000456961 -0.005161763 12 1 0.000006058 0.000072450 0.000259023 13 1 -0.000105425 0.000174872 0.000297569 14 1 -0.000451358 0.000296266 -0.000326723 15 16 -0.004022489 -0.002815238 0.021550483 16 8 -0.006242678 0.006428664 0.001844344 17 8 -0.002136557 0.005571219 -0.001269309 18 1 0.000454072 -0.000424685 -0.001004269 19 1 -0.000146373 -0.000050807 -0.000474083 ------------------------------------------------------------------- Cartesian Forces: Max 0.021550483 RMS 0.004034881 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 = 0.000002022 at pt 33 Maximum DWI gradient std dev = 0.004015198 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 4.24939 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581365 -1.136270 -0.205665 2 6 0 -1.459088 -1.379127 0.585365 3 6 0 -0.532552 -0.349342 0.818264 4 6 0 -0.782615 0.938963 0.301313 5 6 0 -1.941527 1.189029 -0.446114 6 6 0 -2.826422 0.145424 -0.719375 7 1 0 1.135927 0.055247 2.152667 8 1 0 -3.265799 -1.951424 -0.438773 9 1 0 -1.270762 -2.377590 0.975389 10 6 0 0.826426 -0.619917 1.340386 11 6 0 0.365469 1.894525 0.353184 12 1 0 -2.126126 2.182912 -0.850623 13 1 0 -3.699565 0.320228 -1.345067 14 1 0 0.692899 2.136684 1.381383 15 16 0 1.969281 -0.289417 -0.141791 16 8 0 1.726255 -1.331149 -1.123591 17 8 0 1.502215 1.299243 -0.326354 18 1 0 0.967181 -1.645602 1.706195 19 1 0 0.202847 2.831574 -0.210734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394351 0.000000 3 C 2.421843 1.404695 0.000000 4 C 2.792691 2.431428 1.410496 0.000000 5 C 2.423680 2.809292 2.439354 1.401520 0.000000 6 C 1.402387 2.428210 2.805524 2.418399 1.395285 7 H 4.560669 3.353799 2.174430 2.808784 4.184478 8 H 1.089617 2.154202 3.408438 3.881786 3.408253 9 H 2.157183 1.088353 2.164124 3.419384 3.897610 10 C 3.777557 2.523892 1.480758 2.469573 3.758382 11 C 4.264020 3.754959 2.461236 1.494620 2.541424 12 H 3.411771 3.898092 3.425926 2.163190 1.088810 13 H 2.161017 3.410881 3.893366 3.406170 2.157226 14 H 4.894053 4.198288 2.828278 2.185916 3.343352 15 S 4.629214 3.670142 2.680385 3.046012 4.191996 16 O 4.408646 3.615141 3.136392 3.671265 4.501433 17 O 4.756250 4.095633 2.858017 2.396709 3.447586 18 H 4.062857 2.685899 2.172075 3.422784 4.596537 19 H 4.847231 4.596281 3.423138 2.194380 2.711402 6 7 8 9 10 6 C 0.000000 7 H 4.894585 0.000000 8 H 2.160685 5.487940 0.000000 9 H 3.414366 3.618955 2.482265 0.000000 10 C 4.262823 1.100653 4.656675 2.760586 0.000000 11 C 3.794457 2.686018 5.348329 4.616856 2.740341 12 H 2.158471 4.918099 4.308272 4.986395 4.623195 13 H 1.088314 5.973805 2.483934 4.308343 5.346038 14 H 4.556744 2.263523 5.974687 4.939582 2.760138 15 S 4.849892 2.465322 5.500593 4.013283 1.900579 16 O 4.803179 3.606168 5.076842 3.805636 2.717853 17 O 4.496983 2.797721 5.771778 4.785712 2.630188 18 H 4.845883 1.766549 4.755264 2.465416 1.098024 19 H 4.080513 3.763549 5.912747 5.542003 3.835051 11 12 13 14 15 11 C 0.000000 12 H 2.782151 0.000000 13 H 4.678351 2.487925 0.000000 14 H 1.105914 3.595955 5.479670 0.000000 15 S 2.754417 4.836033 5.827122 3.136108 0.000000 16 O 3.799681 5.221492 5.675881 4.400975 1.451963 17 O 1.452006 3.771019 5.390246 2.067043 1.666150 18 H 3.837342 5.546475 5.912124 3.806103 2.501698 19 H 1.105672 2.500867 4.777278 1.804954 3.586868 16 17 18 19 16 O 0.000000 17 O 2.757670 0.000000 18 H 2.946653 3.617959 0.000000 19 H 4.525742 2.012402 4.929901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774951 0.8571531 0.7102134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9835725150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000216 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667279046085E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640350 0.000711843 0.002173929 2 6 -0.000128816 -0.000873039 0.000140817 3 6 0.002634784 -0.002859239 -0.005650298 4 6 0.002613936 -0.002497131 -0.004790715 5 6 0.000500981 -0.000046182 0.000428003 6 6 -0.001043488 0.000570037 0.002309039 7 1 -0.000145575 -0.000645053 -0.000033251 8 1 -0.000269885 0.000128410 0.000349162 9 1 -0.000168914 -0.000037611 0.000150019 10 6 0.003441450 -0.003193989 -0.005909959 11 6 0.000367755 0.000371540 -0.004055925 12 1 -0.000023727 0.000048003 0.000209552 13 1 -0.000170761 0.000138731 0.000337728 14 1 -0.000304230 0.000245489 -0.000302232 15 16 -0.000271075 -0.001348367 0.016413577 16 8 -0.005846709 0.006294466 0.001277427 17 8 0.000410086 0.003455935 -0.001912987 18 1 0.000212519 -0.000433500 -0.000721508 19 1 -0.000167981 -0.000030344 -0.000412378 ------------------------------------------------------------------- Cartesian Forces: Max 0.016413577 RMS 0.003070161 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 = 0.000001035 at pt 33 Maximum DWI gradient std dev = 0.003714049 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51398 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585439 -1.134815 -0.200554 2 6 0 -1.459465 -1.381294 0.585063 3 6 0 -0.527181 -0.355446 0.806126 4 6 0 -0.777088 0.933587 0.290933 5 6 0 -1.940675 1.188654 -0.445645 6 6 0 -2.829269 0.146619 -0.714049 7 1 0 1.130946 0.038823 2.154899 8 1 0 -3.274035 -1.947946 -0.428468 9 1 0 -1.274864 -2.378997 0.978572 10 6 0 0.831974 -0.627492 1.330185 11 6 0 0.366002 1.895323 0.344157 12 1 0 -2.126999 2.183932 -0.845849 13 1 0 -3.705209 0.323785 -1.335232 14 1 0 0.685847 2.143087 1.373506 15 16 0 1.970316 -0.290022 -0.129146 16 8 0 1.716382 -1.320205 -1.121911 17 8 0 1.504119 1.304142 -0.329577 18 1 0 0.970402 -1.657321 1.689346 19 1 0 0.198761 2.830526 -0.222208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394906 0.000000 3 C 2.420175 1.403705 0.000000 4 C 2.791053 2.431219 1.410491 0.000000 5 C 2.423695 2.810437 2.439086 1.400550 0.000000 6 C 1.401856 2.428697 2.804034 2.416765 1.395520 7 H 4.553801 3.345347 2.173481 2.813462 4.185665 8 H 1.089629 2.154298 3.406682 3.880144 3.408284 9 H 2.157762 1.088273 2.164146 3.419627 3.898696 10 C 3.778790 2.524702 1.481874 2.471052 3.760258 11 C 4.264909 3.758535 2.465188 1.494799 2.538489 12 H 3.411840 3.899224 3.425913 2.162844 1.088788 13 H 2.160762 3.411480 3.891868 3.404433 2.157069 14 H 4.891177 4.200627 2.834788 2.185185 3.334496 15 S 4.633969 3.669382 2.667677 3.036761 4.193149 16 O 4.403286 3.606036 3.111537 3.645971 4.486176 17 O 4.763364 4.102556 2.858362 2.392958 3.448683 18 H 4.060633 2.683260 2.172029 3.423753 4.596969 19 H 4.845221 4.597916 3.425621 2.194076 2.706077 6 7 8 9 10 6 C 0.000000 7 H 4.891399 0.000000 8 H 2.160226 5.479497 0.000000 9 H 3.414656 3.607980 2.482388 0.000000 10 C 4.264134 1.101595 4.657872 2.762276 0.000000 11 C 3.793088 2.703797 5.349536 4.622201 2.748450 12 H 2.158981 4.921401 4.308401 4.987481 4.625446 13 H 1.088361 5.970814 2.483726 4.308747 5.347468 14 H 4.549704 2.288365 5.971961 4.944654 2.774768 15 S 4.854768 2.455512 5.508314 4.015227 1.881317 16 O 4.793836 3.595438 5.077320 3.805341 2.697185 17 O 4.501769 2.812990 5.780710 4.795781 2.633971 18 H 4.844378 1.766187 4.752351 2.463176 1.099411 19 H 4.076056 3.783281 5.910723 5.545501 3.843016 11 12 13 14 15 11 C 0.000000 12 H 2.777492 0.000000 13 H 4.675985 2.488050 0.000000 14 H 1.106004 3.583198 5.470694 0.000000 15 S 2.752013 4.839638 5.834637 3.134939 0.000000 16 O 3.783188 5.208336 5.669379 4.391298 1.453046 17 O 1.448697 3.771682 5.395326 2.067338 1.672983 18 H 3.846571 5.547642 5.910516 3.824111 2.485205 19 H 1.106049 2.493225 4.771117 1.804474 3.589553 16 17 18 19 16 O 0.000000 17 O 2.749555 0.000000 18 H 2.928020 3.623695 0.000000 19 H 4.510123 2.011302 4.938647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849025 0.8585706 0.7101118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1441413326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000345 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680386710222E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001763587 0.000504019 0.002127727 2 6 -0.000187387 -0.000898182 -0.000349508 3 6 0.001885838 -0.002342405 -0.004593560 4 6 0.002046838 -0.002040088 -0.004020629 5 6 0.000258570 -0.000275884 0.000021983 6 6 -0.001324481 0.000467832 0.002179799 7 1 -0.000228049 -0.000584178 0.000086202 8 1 -0.000293913 0.000125471 0.000374913 9 1 -0.000120952 -0.000045308 0.000070972 10 6 0.001422251 -0.003064819 -0.002871093 11 6 0.000181092 0.000245030 -0.003581532 12 1 -0.000027643 0.000014185 0.000134944 13 1 -0.000212410 0.000115563 0.000358796 14 1 -0.000218196 0.000197858 -0.000287536 15 16 0.002281791 -0.000186167 0.012157175 16 8 -0.005181542 0.006043510 0.000705769 17 8 0.001552567 0.002168110 -0.001624351 18 1 0.000044292 -0.000386424 -0.000493755 19 1 -0.000115080 -0.000058124 -0.000396317 ------------------------------------------------------------------- Cartesian Forces: Max 0.012157175 RMS 0.002410619 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 = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.003717272 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 = 0.26462 NET REACTION COORDINATE UP TO THIS POINT = 4.77860 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590776 -1.133566 -0.194622 2 6 0 -1.460145 -1.383867 0.583589 3 6 0 -0.522708 -0.361492 0.794425 4 6 0 -0.771814 0.928149 0.280248 5 6 0 -1.940155 1.187616 -0.446040 6 6 0 -2.833472 0.147782 -0.707872 7 1 0 1.123010 0.021552 2.160418 8 1 0 -3.284569 -1.944153 -0.415780 9 1 0 -1.278323 -2.380986 0.979692 10 6 0 0.834343 -0.635783 1.324394 11 6 0 0.366656 1.895512 0.334247 12 1 0 -2.127851 2.184035 -0.842701 13 1 0 -3.713254 0.327551 -1.322913 14 1 0 0.679416 2.149316 1.364358 15 16 0 1.973561 -0.289787 -0.117612 16 8 0 1.706005 -1.307497 -1.121025 17 8 0 1.508249 1.307833 -0.332504 18 1 0 0.970283 -1.669775 1.675410 19 1 0 0.195788 2.828128 -0.235842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395203 0.000000 3 C 2.418929 1.403030 0.000000 4 C 2.790124 2.431303 1.410533 0.000000 5 C 2.423717 2.811240 2.438779 1.399942 0.000000 6 C 1.401492 2.428960 2.802836 2.415738 1.395646 7 H 4.546726 3.336807 2.172797 2.819098 4.187638 8 H 1.089638 2.154340 3.405479 3.879241 3.408275 9 H 2.158148 1.088210 2.164170 3.419963 3.899442 10 C 3.779767 2.524500 1.482461 2.473028 3.762587 11 C 4.266313 3.762141 2.469170 1.494932 2.536009 12 H 3.411859 3.900008 3.425839 2.162661 1.088770 13 H 2.160523 3.411774 3.890692 3.403368 2.156965 14 H 4.888955 4.203653 2.841492 2.184630 3.326343 15 S 4.642312 3.671380 2.658629 3.029644 4.196159 16 O 4.398955 3.596672 3.087238 3.619567 4.469415 17 O 4.772991 4.110455 2.860315 2.391299 3.452366 18 H 4.057793 2.679701 2.171811 3.424994 4.597378 19 H 4.843724 4.599401 3.428026 2.193747 2.701429 6 7 8 9 10 6 C 0.000000 7 H 4.888433 0.000000 8 H 2.159861 5.470607 0.000000 9 H 3.414824 3.596207 2.482577 0.000000 10 C 4.265788 1.101977 4.658914 2.761867 0.000000 11 C 3.792281 2.723729 5.351356 4.627201 2.758003 12 H 2.159261 4.925764 4.308387 4.988209 4.628420 13 H 1.088397 5.967971 2.483405 4.308950 5.349476 14 H 4.543199 2.314706 5.969803 4.950186 2.789691 15 S 4.862863 2.451487 5.520304 4.018947 1.870003 16 O 4.784912 3.588054 5.080209 3.804157 2.681617 17 O 4.509674 2.831535 5.792534 4.805646 2.641422 18 H 4.842737 1.766111 4.748908 2.458876 1.100378 19 H 4.072283 3.805085 5.909309 5.548459 3.852373 11 12 13 14 15 11 C 0.000000 12 H 2.773268 0.000000 13 H 4.674436 2.488099 0.000000 14 H 1.106058 3.571143 5.462215 0.000000 15 S 2.749882 4.844288 5.845829 3.133731 0.000000 16 O 3.764431 5.192948 5.664142 4.379563 1.454014 17 O 1.446774 3.774818 5.404253 2.067462 1.677822 18 H 3.856729 5.548979 5.908872 3.842761 2.475048 19 H 1.106332 2.486450 4.766049 1.804251 3.591080 16 17 18 19 16 O 0.000000 17 O 2.738764 0.000000 18 H 2.914204 3.631430 0.000000 19 H 4.490847 2.010769 4.948117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922588 0.8589657 0.7096131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2477461847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000436 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691122784598E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877864 0.000346467 0.001986809 2 6 -0.000289692 -0.000838490 -0.000638873 3 6 0.001226363 -0.001896773 -0.003548876 4 6 0.001586788 -0.001722580 -0.003415869 5 6 0.000124524 -0.000457019 -0.000256051 6 6 -0.001543263 0.000375695 0.002083933 7 1 -0.000257641 -0.000490265 0.000126482 8 1 -0.000290705 0.000113870 0.000364382 9 1 -0.000081745 -0.000055784 -0.000004308 10 6 0.000379962 -0.002599560 -0.001260539 11 6 0.000276582 -0.000085562 -0.003260762 12 1 -0.000015010 -0.000016224 0.000057382 13 1 -0.000231138 0.000104173 0.000364346 14 1 -0.000172233 0.000156072 -0.000272004 15 16 0.003423462 0.000421788 0.009225927 16 8 -0.004338477 0.005733992 0.000236334 17 8 0.002168045 0.001311653 -0.001061704 18 1 -0.000031393 -0.000308396 -0.000340567 19 1 -0.000056565 -0.000093058 -0.000386041 ------------------------------------------------------------------- Cartesian Forces: Max 0.009225927 RMS 0.001998187 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 = 0.000000082 at pt 32 Maximum DWI gradient std dev = 0.003863309 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 = 0.26501 NET REACTION COORDINATE UP TO THIS POINT = 5.04362 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597268 -1.132530 -0.188199 2 6 0 -1.461263 -1.386608 0.581254 3 6 0 -0.519400 -0.367250 0.783894 4 6 0 -0.767008 0.922686 0.269557 5 6 0 -1.939883 1.185914 -0.447269 6 6 0 -2.838966 0.148888 -0.700961 7 1 0 1.113462 0.005372 2.167203 8 1 0 -3.296566 -1.940386 -0.401854 9 1 0 -1.281091 -2.383546 0.978466 10 6 0 0.834705 -0.643664 1.321316 11 6 0 0.367710 1.894730 0.323687 12 1 0 -2.128206 2.183042 -0.841834 13 1 0 -3.723263 0.331611 -1.308658 14 1 0 0.673188 2.155173 1.354410 15 16 0 1.978149 -0.289060 -0.107140 16 8 0 1.696094 -1.293530 -1.121067 17 8 0 1.514254 1.310416 -0.334445 18 1 0 0.968454 -1.681355 1.664166 19 1 0 0.194255 2.824173 -0.251275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395393 0.000000 3 C 2.418296 1.402591 0.000000 4 C 2.789858 2.431457 1.410598 0.000000 5 C 2.423728 2.811549 2.438412 1.399559 0.000000 6 C 1.401205 2.428969 2.802067 2.415301 1.395756 7 H 4.540072 3.328971 2.172240 2.824658 4.189517 8 H 1.089632 2.154416 3.404910 3.879000 3.408285 9 H 2.158349 1.088175 2.164135 3.420234 3.899714 10 C 3.781014 2.524109 1.482844 2.474901 3.764782 11 C 4.268188 3.765456 2.472914 1.495120 2.534123 12 H 3.411785 3.900307 3.425673 2.162532 1.088766 13 H 2.160324 3.411845 3.889977 3.402878 2.156912 14 H 4.887179 4.206883 2.847871 2.184054 3.318682 15 S 4.653220 3.675330 2.652886 3.024255 4.200263 16 O 4.396490 3.588240 3.065173 3.593372 4.452187 17 O 4.784766 4.118998 2.863737 2.391507 3.458220 18 H 4.055471 2.676397 2.171511 3.426047 4.597588 19 H 4.842735 4.600491 3.430169 2.193386 2.697564 6 7 8 9 10 6 C 0.000000 7 H 4.885555 0.000000 8 H 2.159613 5.462085 0.000000 9 H 3.414772 3.585235 2.482703 0.000000 10 C 4.267740 1.102033 4.660279 2.760675 0.000000 11 C 3.792181 2.743058 5.353639 4.631514 2.767090 12 H 2.159354 4.930006 4.308284 4.988469 4.631234 13 H 1.088423 5.965061 2.483211 4.308969 5.351915 14 H 4.537065 2.340110 5.968000 4.955856 2.803689 15 S 4.873297 2.450920 5.535012 4.023439 1.863785 16 O 4.777429 3.583200 5.085504 3.802606 2.670123 17 O 4.520399 2.849914 5.806569 4.814877 2.649860 18 H 4.841494 1.766104 4.746150 2.454325 1.101017 19 H 4.069373 3.826174 5.908429 5.550607 3.861231 11 12 13 14 15 11 C 0.000000 12 H 2.769686 0.000000 13 H 4.673751 2.487957 0.000000 14 H 1.106136 3.559785 5.453998 0.000000 15 S 2.747374 4.849043 5.859606 3.132623 0.000000 16 O 3.743917 5.175886 5.660892 4.366678 1.454841 17 O 1.445380 3.779740 5.416524 2.067181 1.680830 18 H 3.866026 5.550037 5.907785 3.860321 2.468905 19 H 1.106586 2.480652 4.762129 1.804206 3.590999 16 17 18 19 16 O 0.000000 17 O 2.726238 0.000000 18 H 2.904719 3.639098 0.000000 19 H 4.468504 2.010168 4.956620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999214 0.8584674 0.7087907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3122173740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700307441032E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001910775 0.000249844 0.001832686 2 6 -0.000390956 -0.000749433 -0.000736488 3 6 0.000754984 -0.001556300 -0.002734330 4 6 0.001231604 -0.001500926 -0.002948380 5 6 0.000043256 -0.000575870 -0.000441428 6 6 -0.001665249 0.000317652 0.001993219 7 1 -0.000245691 -0.000382706 0.000116107 8 1 -0.000272546 0.000099863 0.000336949 9 1 -0.000058356 -0.000061968 -0.000052596 10 6 -0.000065742 -0.002041922 -0.000586826 11 6 0.000343178 -0.000333048 -0.002968282 12 1 0.000000054 -0.000037993 -0.000005578 13 1 -0.000233471 0.000097471 0.000359131 14 1 -0.000151386 0.000126464 -0.000254927 15 16 0.003636701 0.000552767 0.007303705 16 8 -0.003448368 0.005358790 -0.000131372 17 8 0.002499545 0.000786990 -0.000473054 18 1 -0.000050577 -0.000231667 -0.000238678 19 1 -0.000016204 -0.000118008 -0.000369857 ------------------------------------------------------------------- Cartesian Forces: Max 0.007303705 RMS 0.001715640 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004232531 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30900 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.604659 -1.131629 -0.181405 2 6 0 -1.462862 -1.389377 0.578496 3 6 0 -0.517112 -0.372704 0.774475 4 6 0 -0.762707 0.917196 0.258903 5 6 0 -1.939817 1.183658 -0.449240 6 6 0 -2.845533 0.149967 -0.693431 7 1 0 1.103395 -0.008614 2.173651 8 1 0 -3.309400 -1.936744 -0.387291 9 1 0 -1.283468 -2.386511 0.975533 10 6 0 0.834002 -0.650610 1.319469 11 6 0 0.369020 1.893133 0.312714 12 1 0 -2.127978 2.181062 -0.843219 13 1 0 -3.734762 0.335952 -1.292916 14 1 0 0.666643 2.160856 1.343995 15 16 0 1.983350 -0.288250 -0.097482 16 8 0 1.687289 -1.278751 -1.122080 17 8 0 1.521777 1.312214 -0.335020 18 1 0 0.966067 -1.691304 1.655199 19 1 0 0.193868 2.818884 -0.268116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395559 0.000000 3 C 2.418165 1.402310 0.000000 4 C 2.790043 2.431592 1.410664 0.000000 5 C 2.423696 2.811448 2.437997 1.399306 0.000000 6 C 1.400957 2.428819 2.801692 2.415315 1.395875 7 H 4.533995 3.322153 2.171704 2.829438 4.190728 8 H 1.089615 2.154544 3.404819 3.879199 3.408299 9 H 2.158421 1.088161 2.164057 3.420413 3.899599 10 C 3.782643 2.523966 1.483159 2.476347 3.766556 11 C 4.270375 3.768462 2.476382 1.495377 2.532717 12 H 3.411619 3.900217 3.425426 2.162406 1.088779 13 H 2.160182 3.411814 3.889674 3.402808 2.156901 14 H 4.885562 4.210100 2.853867 2.183382 3.311229 15 S 4.665635 3.680462 2.649481 3.020089 4.204935 16 O 4.396286 3.581570 3.045853 3.568161 4.435320 17 O 4.798275 4.128097 2.868275 2.393251 3.465863 18 H 4.054187 2.673975 2.171221 3.426743 4.597633 19 H 4.842089 4.601192 3.432015 2.192989 2.694324 6 7 8 9 10 6 C 0.000000 7 H 4.882555 0.000000 8 H 2.159458 5.454253 0.000000 9 H 3.414559 3.575890 2.482737 0.000000 10 C 4.269856 1.101979 4.662076 2.759587 0.000000 11 C 3.792664 2.760259 5.356187 4.635233 2.774957 12 H 2.159321 4.933352 4.308126 4.988364 4.633456 13 H 1.088440 5.961843 2.483191 4.308887 5.354574 14 H 4.531022 2.363405 5.966289 4.961577 2.816550 15 S 4.885212 2.451644 5.551101 4.028170 1.860121 16 O 4.771944 3.579947 5.093110 3.801645 2.661544 17 O 4.533506 2.865844 5.822262 4.823641 2.657640 18 H 4.840933 1.766097 4.744642 2.450645 1.101454 19 H 4.067182 3.845024 5.907884 5.552055 3.868797 11 12 13 14 15 11 C 0.000000 12 H 2.766602 0.000000 13 H 4.673744 2.487652 0.000000 14 H 1.106253 3.548834 5.445727 0.000000 15 S 2.744586 4.853519 5.874989 3.132043 0.000000 16 O 3.722541 5.157939 5.659954 4.353635 1.455523 17 O 1.444256 3.786011 5.431561 2.066528 1.682546 18 H 3.873876 5.550714 5.907532 3.876292 2.464815 19 H 1.106823 2.475587 4.759128 1.804278 3.589658 16 17 18 19 16 O 0.000000 17 O 2.712925 0.000000 18 H 2.898903 3.645670 0.000000 19 H 4.444117 2.009446 4.963590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079839 0.8572787 0.7077062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3503884332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000494 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708342552865E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001864133 0.000198661 0.001702187 2 6 -0.000465714 -0.000653122 -0.000703698 3 6 0.000445971 -0.001299369 -0.002173537 4 6 0.000962068 -0.001325413 -0.002593191 5 6 -0.000017910 -0.000631325 -0.000556611 6 6 -0.001688214 0.000280932 0.001888601 7 1 -0.000218318 -0.000283687 0.000088308 8 1 -0.000249233 0.000087477 0.000308275 9 1 -0.000047637 -0.000060773 -0.000071921 10 6 -0.000241165 -0.001550603 -0.000344747 11 6 0.000342942 -0.000454709 -0.002688535 12 1 0.000009473 -0.000051503 -0.000048053 13 1 -0.000224334 0.000090717 0.000346048 14 1 -0.000145701 0.000109081 -0.000238413 15 16 0.003423107 0.000423587 0.005948964 16 8 -0.002601510 0.004919265 -0.000419640 17 8 0.002622553 0.000502585 0.000071527 18 1 -0.000049647 -0.000170044 -0.000166321 19 1 0.000007403 -0.000131756 -0.000349241 ------------------------------------------------------------------- Cartesian Forces: Max 0.005948964 RMS 0.001494182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004562748 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 5.57455 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.612701 -1.130777 -0.174217 2 6 0 -1.464924 -1.392084 0.575700 3 6 0 -0.515606 -0.377884 0.765822 4 6 0 -0.758871 0.911699 0.248198 5 6 0 -1.939965 1.180999 -0.451845 6 6 0 -2.852899 0.151034 -0.685412 7 1 0 1.093330 -0.020134 2.179018 8 1 0 -3.322737 -1.933189 -0.372196 9 1 0 -1.285786 -2.389629 0.971809 10 6 0 0.832724 -0.656571 1.318042 11 6 0 0.370367 1.891019 0.301482 12 1 0 -2.127367 2.178314 -0.846482 13 1 0 -3.747303 0.340472 -1.276068 14 1 0 0.659311 2.166705 1.333295 15 16 0 1.988738 -0.287631 -0.088494 16 8 0 1.679960 -1.263547 -1.124062 17 8 0 1.530463 1.313562 -0.333999 18 1 0 0.963541 -1.699540 1.648172 19 1 0 0.194264 2.812569 -0.286131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395726 0.000000 3 C 2.418332 1.402124 0.000000 4 C 2.790489 2.431704 1.410722 0.000000 5 C 2.423625 2.811098 2.437546 1.399130 0.000000 6 C 1.400734 2.428599 2.801566 2.415614 1.396005 7 H 4.528345 3.316254 2.171125 2.833201 4.191066 8 H 1.089593 2.154710 3.405003 3.879651 3.408309 9 H 2.158423 1.088158 2.163960 3.420529 3.899247 10 C 3.784529 2.524130 1.483444 2.477339 3.767886 11 C 4.272731 3.771240 2.479613 1.495688 2.531652 12 H 3.411389 3.899895 3.425120 2.162272 1.088805 13 H 2.160086 3.411752 3.889630 3.403001 2.156920 14 H 4.883855 4.213230 2.859614 2.182594 3.303722 15 S 4.678834 3.686292 2.647591 3.016805 4.209941 16 O 4.398497 3.577150 3.029285 3.544388 4.419450 17 O 4.813121 4.137683 2.873499 2.396143 3.474958 18 H 4.053900 2.672484 2.170989 3.427127 4.597600 19 H 4.841648 4.601605 3.433586 2.192551 2.691545 6 7 8 9 10 6 C 0.000000 7 H 4.879240 0.000000 8 H 2.159361 5.447029 0.000000 9 H 3.414263 3.568200 2.482712 0.000000 10 C 4.271986 1.101929 4.664174 2.758886 0.000000 11 C 3.793540 2.774945 5.358864 4.638547 2.781615 12 H 2.159214 4.935556 4.307936 4.988040 4.635070 13 H 1.088449 5.958136 2.483299 4.308767 5.357252 14 H 4.524790 2.384509 5.964440 4.967319 2.828638 15 S 4.897977 2.452534 5.567775 4.033006 1.857641 16 O 4.768675 3.577785 5.103009 3.802155 2.655202 17 O 4.548497 2.878382 5.839213 4.832186 2.664114 18 H 4.841018 1.766083 4.744330 2.448094 1.101764 19 H 4.065513 3.861280 5.907531 5.553001 3.875040 11 12 13 14 15 11 C 0.000000 12 H 2.763880 0.000000 13 H 4.674191 2.487248 0.000000 14 H 1.106405 3.537957 5.437109 0.000000 15 S 2.741846 4.857752 5.891266 3.132511 0.000000 16 O 3.701147 5.139961 5.661375 4.341308 1.456075 17 O 1.443300 3.793436 5.448782 2.065582 1.683481 18 H 3.880405 5.551105 5.908036 3.890958 2.461813 19 H 1.107048 2.471081 4.756805 1.804425 3.587540 16 17 18 19 16 O 0.000000 17 O 2.699637 0.000000 18 H 2.896312 3.650916 0.000000 19 H 4.418613 2.008667 4.969150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163260 0.8555670 0.7063984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3679586254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715442167183E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001767114 0.000174031 0.001600106 2 6 -0.000512668 -0.000554426 -0.000600274 3 6 0.000250545 -0.001095845 -0.001799201 4 6 0.000756450 -0.001171311 -0.002320364 5 6 -0.000071771 -0.000638049 -0.000619948 6 6 -0.001633618 0.000251990 0.001763708 7 1 -0.000189235 -0.000204558 0.000059557 8 1 -0.000225374 0.000078189 0.000284388 9 1 -0.000044215 -0.000054005 -0.000070469 10 6 -0.000308644 -0.001175775 -0.000273541 11 6 0.000297076 -0.000481852 -0.002424914 12 1 0.000012006 -0.000058525 -0.000072531 13 1 -0.000207624 0.000082511 0.000326536 14 1 -0.000147794 0.000099970 -0.000224150 15 16 0.003060513 0.000210187 0.004896580 16 8 -0.001844067 0.004438458 -0.000634766 17 8 0.002599987 0.000361623 0.000550638 18 1 -0.000045283 -0.000124889 -0.000114575 19 1 0.000020831 -0.000137723 -0.000326780 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896580 RMS 0.001308431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005033282 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84017 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621208 -1.129908 -0.166573 2 6 0 -1.467418 -1.394645 0.573154 3 6 0 -0.514673 -0.382798 0.757620 4 6 0 -0.755453 0.906240 0.237350 5 6 0 -1.940355 1.178076 -0.454984 6 6 0 -2.860802 0.152079 -0.677052 7 1 0 1.083487 -0.029433 2.183089 8 1 0 -3.336416 -1.929648 -0.356462 9 1 0 -1.288294 -2.392652 0.968101 10 6 0 0.831089 -0.661715 1.316631 11 6 0 0.371566 1.888656 0.290089 12 1 0 -2.126643 2.175015 -0.851186 13 1 0 -3.760481 0.345031 -1.258496 14 1 0 0.650861 2.173017 1.322400 15 16 0 1.994096 -0.287327 -0.080143 16 8 0 1.674313 -1.248245 -1.126958 17 8 0 1.540002 1.314695 -0.331231 18 1 0 0.960932 -1.706321 1.642699 19 1 0 0.195192 2.805481 -0.305188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395891 0.000000 3 C 2.418635 1.401993 0.000000 4 C 2.791074 2.431816 1.410771 0.000000 5 C 2.423537 2.810629 2.437070 1.399005 0.000000 6 C 1.400531 2.428351 2.801553 2.416068 1.396139 7 H 4.522910 3.311014 2.170471 2.836033 4.190600 8 H 1.089571 2.154894 3.405313 3.880237 3.408319 9 H 2.158394 1.088157 2.163863 3.420614 3.898776 10 C 3.786482 2.524495 1.483699 2.477992 3.768866 11 C 4.275157 3.773865 2.482642 1.496027 2.530818 12 H 3.411129 3.899461 3.424779 2.162143 1.088837 13 H 2.160020 3.411679 3.889696 3.403338 2.156955 14 H 4.881884 4.216241 2.865246 2.181691 3.295968 15 S 4.692381 3.692564 2.646673 3.014203 4.215189 16 O 4.403163 3.575232 3.015342 3.522343 4.405043 17 O 4.828961 4.147651 2.879022 2.399840 3.485235 18 H 4.054311 2.671694 2.170826 3.427310 4.597552 19 H 4.841344 4.601827 3.434908 2.192074 2.689135 6 7 8 9 10 6 C 0.000000 7 H 4.875527 0.000000 8 H 2.159299 5.440191 0.000000 9 H 3.413937 3.561790 2.482669 0.000000 10 C 4.274001 1.101924 4.666368 2.758514 0.000000 11 C 3.794636 2.787355 5.361586 4.641599 2.787354 12 H 2.159069 4.936734 4.307732 4.987606 4.636232 13 H 1.088453 5.953886 2.483477 4.308637 5.359788 14 H 4.518160 2.403900 5.962282 4.973045 2.840461 15 S 4.911151 2.453149 5.584615 4.037981 1.855729 16 O 4.767660 3.576450 5.115210 3.804731 2.650692 17 O 4.564903 2.887368 5.857119 4.840655 2.669121 18 H 4.841543 1.766068 4.744862 2.446456 1.101989 19 H 4.064224 3.875219 5.907311 5.553609 3.880220 11 12 13 14 15 11 C 0.000000 12 H 2.761441 0.000000 13 H 4.674902 2.486799 0.000000 14 H 1.106585 3.526898 5.427937 0.000000 15 S 2.739449 4.861905 5.907922 3.134437 0.000000 16 O 3.680397 5.122697 5.665052 4.330339 1.456518 17 O 1.442467 3.801945 5.467649 2.064408 1.683961 18 H 3.885970 5.551337 5.909037 3.904868 2.459503 19 H 1.107262 2.467087 4.754993 1.804629 3.584991 16 17 18 19 16 O 0.000000 17 O 2.686984 0.000000 18 H 2.896505 3.654896 0.000000 19 H 4.392698 2.007892 4.973628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247714 0.8534541 0.7048930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671069572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000523 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721750500475E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001646200 0.000163765 0.001518453 2 6 -0.000539235 -0.000455518 -0.000466685 3 6 0.000127302 -0.000926625 -0.001539518 4 6 0.000596650 -0.001030709 -0.002099070 5 6 -0.000119569 -0.000615237 -0.000647209 6 6 -0.001530107 0.000224769 0.001620826 7 1 -0.000162466 -0.000147334 0.000035179 8 1 -0.000202576 0.000071788 0.000265454 9 1 -0.000044205 -0.000044453 -0.000057368 10 6 -0.000331330 -0.000912100 -0.000270795 11 6 0.000231352 -0.000454563 -0.002181882 12 1 0.000009843 -0.000061005 -0.000084451 13 1 -0.000186857 0.000073218 0.000301897 14 1 -0.000152393 0.000095085 -0.000213033 15 16 0.002673316 0.000011224 0.004026767 16 8 -0.001195788 0.003944449 -0.000778766 17 8 0.002485188 0.000296273 0.000954082 18 1 -0.000041945 -0.000093576 -0.000080053 19 1 0.000029019 -0.000139452 -0.000303829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004026767 RMS 0.001149736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005791724 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 6.10581 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630046 -1.128973 -0.158424 2 6 0 -1.470323 -1.396981 0.571067 3 6 0 -0.514165 -0.387437 0.749670 4 6 0 -0.752417 0.900867 0.226326 5 6 0 -1.941007 1.174991 -0.458574 6 6 0 -2.869021 0.153086 -0.668514 7 1 0 1.073990 -0.037008 2.185889 8 1 0 -3.350342 -1.926050 -0.339966 9 1 0 -1.291156 -2.395378 0.965003 10 6 0 0.829211 -0.666280 1.315002 11 6 0 0.372496 1.886239 0.278606 12 1 0 -2.126018 2.171331 -0.856969 13 1 0 -3.773940 0.349499 -1.240593 14 1 0 0.641127 2.179990 1.311334 15 16 0 1.999316 -0.287349 -0.072447 16 8 0 1.670436 -1.233126 -1.130658 17 8 0 1.550129 1.315758 -0.326651 18 1 0 0.958189 -1.712028 1.638291 19 1 0 0.196507 2.797791 -0.325198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396045 0.000000 3 C 2.418979 1.401897 0.000000 4 C 2.791732 2.431941 1.410808 0.000000 5 C 2.423451 2.810115 2.436578 1.398920 0.000000 6 C 1.400348 2.428091 2.801563 2.416594 1.396272 7 H 4.517529 3.306161 2.169738 2.838179 4.189550 8 H 1.089549 2.155080 3.405662 3.880896 3.408335 9 H 2.158355 1.088156 2.163772 3.420689 3.898258 10 C 3.788341 2.524919 1.483918 2.478450 3.769610 11 C 4.277587 3.776380 2.485492 1.496369 2.530139 12 H 3.410867 3.898983 3.424419 2.162033 1.088870 13 H 2.159968 3.411591 3.889775 3.403742 2.156997 14 H 4.879549 4.219116 2.870863 2.180681 3.287859 15 S 4.706030 3.699161 2.646410 3.012169 4.220626 16 O 4.410242 3.575903 3.003882 3.502221 4.392409 17 O 4.845500 4.157882 2.884554 2.404088 3.496463 18 H 4.055067 2.671309 2.170718 3.427395 4.597506 19 H 4.841146 4.601926 3.435997 2.191566 2.687050 6 7 8 9 10 6 C 0.000000 7 H 4.871456 0.000000 8 H 2.159263 5.433520 0.000000 9 H 3.413605 3.556176 2.482632 0.000000 10 C 4.275818 1.101972 4.668469 2.758303 0.000000 11 C 3.795825 2.797981 5.364298 4.644472 2.792500 12 H 2.158907 4.937184 4.307526 4.987124 4.637119 13 H 1.088453 5.949167 2.483683 4.308505 5.362077 14 H 4.511018 2.422250 5.959714 4.978721 2.852480 15 S 4.924428 2.453361 5.601406 4.043179 1.854118 16 O 4.768840 3.575742 5.129674 3.809679 2.647684 17 O 4.582310 2.893015 5.875723 4.849103 2.672681 18 H 4.842266 1.766059 4.745814 2.445371 1.102152 19 H 4.063225 3.887366 5.907202 5.553987 3.884631 11 12 13 14 15 11 C 0.000000 12 H 2.759236 0.000000 13 H 4.675732 2.486340 0.000000 14 H 1.106788 3.515495 5.418104 0.000000 15 S 2.737566 4.866104 5.924578 3.138040 0.000000 16 O 3.660753 5.106692 5.670804 4.321130 1.456868 17 O 1.441737 3.811470 5.487683 2.063050 1.684144 18 H 3.890925 5.551498 5.910238 3.918575 2.457698 19 H 1.107466 2.463607 4.753582 1.804883 3.582191 16 17 18 19 16 O 0.000000 17 O 2.675390 0.000000 18 H 2.898918 3.657715 0.000000 19 H 4.366867 2.007166 4.977340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331663 0.8510287 0.7032113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3489728621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727381097794E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001518629 0.000161413 0.001447340 2 6 -0.000552993 -0.000359961 -0.000326840 3 6 0.000047474 -0.000783374 -0.001344703 4 6 0.000470400 -0.000903061 -0.001906145 5 6 -0.000158267 -0.000578133 -0.000650782 6 6 -0.001401733 0.000198516 0.001466775 7 1 -0.000138594 -0.000109250 0.000016185 8 1 -0.000181345 0.000067567 0.000249726 9 1 -0.000045535 -0.000034143 -0.000039388 10 6 -0.000332003 -0.000736859 -0.000297485 11 6 0.000163866 -0.000402815 -0.001961533 12 1 0.000005728 -0.000060674 -0.000088787 13 1 -0.000164855 0.000063759 0.000273784 14 1 -0.000156199 0.000091647 -0.000205173 15 16 0.002313876 -0.000132900 0.003291261 16 8 -0.000661580 0.003461806 -0.000858667 17 8 0.002315558 0.000268749 0.001275042 18 1 -0.000039761 -0.000072925 -0.000059779 19 1 0.000034593 -0.000139361 -0.000280831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003461806 RMS 0.001014302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006858990 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37147 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639120 -1.127932 -0.149757 2 6 0 -1.473629 -1.399027 0.569581 3 6 0 -0.513990 -0.391792 0.741883 4 6 0 -0.749739 0.895618 0.215159 5 6 0 -1.941916 1.171812 -0.462545 6 6 0 -2.877380 0.154041 -0.659958 7 1 0 1.064937 -0.043438 2.187539 8 1 0 -3.364446 -1.922337 -0.322656 9 1 0 -1.294483 -2.397667 0.962905 10 6 0 0.827165 -0.670502 1.313005 11 6 0 0.373090 1.883883 0.267089 12 1 0 -2.125602 2.167376 -0.863572 13 1 0 -3.787382 0.353782 -1.222741 14 1 0 0.630092 2.187724 1.300090 15 16 0 2.004357 -0.287643 -0.065435 16 8 0 1.668328 -1.218415 -1.135016 17 8 0 1.560616 1.316836 -0.320283 18 1 0 0.955275 -1.717059 1.634416 19 1 0 0.198125 2.789609 -0.346062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396177 0.000000 3 C 2.419319 1.401827 0.000000 4 C 2.792433 2.432083 1.410829 0.000000 5 C 2.423376 2.809589 2.436078 1.398875 0.000000 6 C 1.400188 2.427818 2.801554 2.417152 1.396396 7 H 4.512108 3.301473 2.168935 2.839922 4.188190 8 H 1.089527 2.155256 3.406011 3.881598 3.408360 9 H 2.158308 1.088154 2.163690 3.420759 3.897724 10 C 3.789993 2.525288 1.484101 2.478835 3.770213 11 C 4.279977 3.778805 2.488179 1.496699 2.529557 12 H 3.410614 3.898490 3.424050 2.161950 1.088903 13 H 2.159925 3.411482 3.889823 3.404176 2.157039 14 H 4.876821 4.221856 2.876529 2.179575 3.279357 15 S 4.719648 3.706051 2.646636 3.010628 4.226201 16 O 4.419619 3.579130 2.994757 3.484129 4.381696 17 O 4.862484 4.168262 2.889912 2.408705 3.508418 18 H 4.055862 2.671065 2.170642 3.427454 4.597448 19 H 4.841036 4.601939 3.436866 2.191031 2.685258 6 7 8 9 10 6 C 0.000000 7 H 4.867145 0.000000 8 H 2.159247 5.426856 0.000000 9 H 3.413277 3.550913 2.482610 0.000000 10 C 4.277394 1.102068 4.670340 2.758090 0.000000 11 C 3.797015 2.807374 5.366962 4.647217 2.797321 12 H 2.158737 4.937258 4.307328 4.986621 4.637873 13 H 1.088451 5.944139 2.483898 4.308372 5.364066 14 H 4.503334 2.440233 5.956697 4.984324 2.865041 15 S 4.937600 2.453169 5.618045 4.048707 1.852690 16 O 4.772083 3.575476 5.146285 3.817088 2.645860 17 O 4.600356 2.895723 5.894784 4.857539 2.674900 18 H 4.842975 1.766063 4.746815 2.444496 1.102270 19 H 4.062448 3.898289 5.907190 5.554197 3.888517 11 12 13 14 15 11 C 0.000000 12 H 2.757213 0.000000 13 H 4.676572 2.485887 0.000000 14 H 1.107006 3.503669 5.407596 0.000000 15 S 2.736262 4.870390 5.940961 3.143359 0.000000 16 O 3.642499 5.092266 5.678404 4.313869 1.457140 17 O 1.441099 3.821882 5.508446 2.061536 1.684104 18 H 3.895550 5.551628 5.911389 3.932537 2.456277 19 H 1.107658 2.460630 4.752482 1.805181 3.579205 16 17 18 19 16 O 0.000000 17 O 2.665125 0.000000 18 H 2.902903 3.659482 0.000000 19 H 4.341452 2.006516 4.980525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413969 0.8483593 0.7013744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3146284372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732429053053E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001393863 0.000163654 0.001379310 2 6 -0.000558996 -0.000271832 -0.000194301 3 6 -0.000006446 -0.000663194 -0.001186197 4 6 0.000370296 -0.000790072 -0.001728471 5 6 -0.000184983 -0.000536151 -0.000639383 6 6 -0.001264637 0.000174616 0.001309471 7 1 -0.000117512 -0.000085859 0.000002275 8 1 -0.000161872 0.000064898 0.000235528 9 1 -0.000047251 -0.000024259 -0.000020688 10 6 -0.000319956 -0.000625881 -0.000335081 11 6 0.000104639 -0.000344982 -0.001763697 12 1 0.000001665 -0.000058829 -0.000088925 13 1 -0.000143520 0.000054970 0.000244007 14 1 -0.000157485 0.000088060 -0.000200042 15 16 0.002001390 -0.000215303 0.002670467 16 8 -0.000237018 0.003009805 -0.000886681 17 8 0.002114837 0.000259156 0.001510454 18 1 -0.000037985 -0.000060098 -0.000050198 19 1 0.000038696 -0.000138698 -0.000257850 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009805 RMS 0.000899241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008216188 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.63714 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.648363 -1.126752 -0.140597 2 6 0 -1.477336 -1.400741 0.568787 3 6 0 -0.514086 -0.395871 0.734246 4 6 0 -0.747391 0.890511 0.203928 5 6 0 -1.943044 1.168577 -0.466839 6 6 0 -2.885737 0.154944 -0.651528 7 1 0 1.056403 -0.049280 2.188207 8 1 0 -3.378666 -1.918459 -0.304556 9 1 0 -1.298349 -2.399439 0.962032 10 6 0 0.825014 -0.674589 1.310544 11 6 0 0.373329 1.881647 0.255583 12 1 0 -2.125404 2.163224 -0.870823 13 1 0 -3.800569 0.357836 -1.205273 14 1 0 0.617857 2.196227 1.288642 15 16 0 2.009212 -0.288120 -0.059113 16 8 0 1.667912 -1.204268 -1.139878 17 8 0 1.571249 1.317976 -0.312249 18 1 0 0.952187 -1.721777 1.630572 19 1 0 0.199989 2.781001 -0.367654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396280 0.000000 3 C 2.419643 1.401781 0.000000 4 C 2.793160 2.432237 1.410832 0.000000 5 C 2.423313 2.809057 2.435575 1.398869 0.000000 6 C 1.400050 2.427533 2.801517 2.417724 1.396508 7 H 4.506613 3.296786 2.168078 2.841521 4.186780 8 H 1.089506 2.155415 3.406347 3.882328 3.408392 9 H 2.158254 1.088152 2.163617 3.420825 3.897184 10 C 3.791386 2.525532 1.484248 2.479232 3.770742 11 C 4.282294 3.781154 2.490725 1.497008 2.529021 12 H 3.410375 3.897989 3.423676 2.161899 1.088935 13 H 2.159888 3.411348 3.889830 3.404627 2.157077 14 H 4.873715 4.224476 2.882294 2.178394 3.270473 15 S 4.733175 3.713247 2.647275 3.009522 4.231848 16 O 4.431117 3.584790 2.987802 3.468083 4.372915 17 O 4.879680 4.178698 2.895003 2.413556 3.520863 18 H 4.056483 2.670775 2.170573 3.427525 4.597352 19 H 4.840991 4.601881 3.437529 2.190477 2.683717 6 7 8 9 10 6 C 0.000000 7 H 4.862743 0.000000 8 H 2.159251 5.420104 0.000000 9 H 3.412953 3.545646 2.482600 0.000000 10 C 4.278729 1.102200 4.671903 2.757759 0.000000 11 C 3.798140 2.816044 5.369546 4.649868 2.802018 12 H 2.158561 4.937280 4.307140 4.986108 4.638589 13 H 1.088446 5.938992 2.484112 4.308234 5.365748 14 H 4.495138 2.458422 5.953243 4.989856 2.878363 15 S 4.950535 2.452619 5.634490 4.054672 1.851390 16 O 4.777203 3.575484 5.164860 3.826899 2.644920 17 O 4.618710 2.895986 5.914070 4.865959 2.675937 18 H 4.843524 1.766088 4.747598 2.443580 1.102358 19 H 4.061831 3.908499 5.907256 5.554281 3.892057 11 12 13 14 15 11 C 0.000000 12 H 2.755311 0.000000 13 H 4.677341 2.485450 0.000000 14 H 1.107233 3.491398 5.396460 0.000000 15 S 2.735514 4.874732 5.956887 3.150285 0.000000 16 O 3.625759 5.079532 5.687594 4.308560 1.457349 17 O 1.440545 3.832974 5.529537 2.059887 1.683875 18 H 3.900043 5.551737 5.912318 3.947081 2.455139 19 H 1.107840 2.458105 4.751610 1.805518 3.576031 16 17 18 19 16 O 0.000000 17 O 2.656318 0.000000 18 H 2.907829 3.660313 0.000000 19 H 4.316654 2.005958 4.983345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493881 0.8455013 0.6994062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654195139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000570 -0.000109 -0.000099 Rot= 1.000000 0.000171 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736974187139E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.88D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001276227 0.000168814 0.001310070 2 6 -0.000559390 -0.000194237 -0.000076408 3 6 -0.000044310 -0.000564778 -0.001049418 4 6 0.000291663 -0.000692765 -0.001560652 5 6 -0.000198615 -0.000494191 -0.000618566 6 6 -0.001128487 0.000154342 0.001155825 7 1 -0.000099113 -0.000072736 -0.000007271 8 1 -0.000144217 0.000063306 0.000221808 9 1 -0.000048898 -0.000015385 -0.000003555 10 6 -0.000300241 -0.000558585 -0.000372509 11 6 0.000057849 -0.000290958 -0.001586833 12 1 -0.000001303 -0.000056267 -0.000086828 13 1 -0.000123868 0.000047357 0.000214238 14 1 -0.000155604 0.000083536 -0.000196725 15 16 0.001738369 -0.000245204 0.002153947 16 8 0.000088377 0.002602006 -0.000876825 17 8 0.001898273 0.000256319 0.001662227 18 1 -0.000036033 -0.000052701 -0.000047603 19 1 0.000041774 -0.000137872 -0.000234921 ------------------------------------------------------------------- Cartesian Forces: Max 0.002602006 RMS 0.000801515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009834120 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 6.90283 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657722 -1.125402 -0.130991 2 6 0 -1.481442 -1.402106 0.568726 3 6 0 -0.514413 -0.399705 0.726778 4 6 0 -0.745341 0.885541 0.192726 5 6 0 -1.944336 1.165311 -0.471406 6 6 0 -2.893988 0.155807 -0.643338 7 1 0 1.048428 -0.055004 2.188075 8 1 0 -3.392956 -1.914365 -0.285746 9 1 0 -1.302804 -2.400666 0.962479 10 6 0 0.822809 -0.678713 1.307575 11 6 0 0.373228 1.879543 0.244124 12 1 0 -2.125366 2.158923 -0.878605 13 1 0 -3.813326 0.361658 -1.188450 14 1 0 0.604602 2.205439 1.276954 15 16 0 2.013895 -0.288691 -0.053459 16 8 0 1.669058 -1.190762 -1.145099 17 8 0 1.581835 1.319195 -0.302752 18 1 0 0.948960 -1.726478 1.626358 19 1 0 0.202055 2.772007 -0.389830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419954 1.401760 0.000000 4 C 2.793902 2.432395 1.410814 0.000000 5 C 2.423256 2.808518 2.435077 1.398904 0.000000 6 C 1.399935 2.427236 2.801462 2.418305 1.396602 7 H 4.501041 3.291993 2.167183 2.843176 4.185528 8 H 1.089486 2.155555 3.406671 3.883075 3.408427 9 H 2.158188 1.088152 2.163552 3.420883 3.896637 10 C 3.792506 2.525622 1.484363 2.479692 3.771245 11 C 4.284515 3.783435 2.493157 1.497290 2.528481 12 H 3.410150 3.897477 3.423303 2.161879 1.088966 13 H 2.159858 3.411189 3.889806 3.405089 2.157112 14 H 4.870274 4.227002 2.888194 2.177160 3.261245 15 S 4.746589 3.720778 2.648289 3.008789 4.237499 16 O 4.444515 3.592702 2.982824 3.454002 4.365955 17 O 4.896877 4.189106 2.899793 2.418533 3.533554 18 H 4.056812 2.670329 2.170491 3.427622 4.597197 19 H 4.840984 4.601761 3.438008 2.189905 2.682373 6 7 8 9 10 6 C 0.000000 7 H 4.858393 0.000000 8 H 2.159271 5.413215 0.000000 9 H 3.412633 3.540128 2.482597 0.000000 10 C 4.279844 1.102360 4.673134 2.757253 0.000000 11 C 3.799152 2.824414 5.372024 4.652451 2.806729 12 H 2.158380 4.937507 4.306964 4.985584 4.639321 13 H 1.088441 5.933900 2.484324 4.308091 5.367146 14 H 4.486496 2.477241 5.949394 4.995327 2.892557 15 S 4.963149 2.451778 5.650735 4.061165 1.850194 16 O 4.783973 3.575637 5.185178 3.838973 2.644606 17 O 4.637074 2.894333 5.933358 4.874352 2.675987 18 H 4.843837 1.766138 4.748018 2.442479 1.102428 19 H 4.061312 3.918410 5.907370 5.554267 3.895380 11 12 13 14 15 11 C 0.000000 12 H 2.753461 0.000000 13 H 4.677978 2.485029 0.000000 14 H 1.107466 3.478696 5.384778 0.000000 15 S 2.735248 4.879054 5.972241 3.158605 0.000000 16 O 3.610525 5.068438 5.698106 4.305065 1.457506 17 O 1.440067 3.844488 5.550594 2.058126 1.683484 18 H 3.904539 5.551816 5.912936 3.962402 2.454201 19 H 1.108011 2.455945 4.750880 1.805883 3.572643 16 17 18 19 16 O 0.000000 17 O 2.648970 0.000000 18 H 2.913161 3.660343 0.000000 19 H 4.292559 2.005501 4.985904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571001 0.8425017 0.6973332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2030554316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000186 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741081830067E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.62D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166821 0.000175557 0.001237956 2 6 -0.000554762 -0.000128725 0.000023158 3 6 -0.000071317 -0.000486001 -0.000927480 4 6 0.000230862 -0.000610872 -0.001401440 5 6 -0.000200330 -0.000454373 -0.000591723 6 6 -0.000998511 0.000138329 0.001010894 7 1 -0.000083303 -0.000066208 -0.000013330 8 1 -0.000128289 0.000062441 0.000208071 9 1 -0.000050190 -0.000007765 0.000010924 10 6 -0.000276285 -0.000518913 -0.000402932 11 6 0.000024196 -0.000245137 -0.001428760 12 1 -0.000002878 -0.000053442 -0.000083517 13 1 -0.000106295 0.000041081 0.000185775 14 1 -0.000150599 0.000077838 -0.000194226 15 16 0.001519287 -0.000237704 0.001732494 16 8 0.000328379 0.002245739 -0.000842089 17 8 0.001676539 0.000253745 0.001737313 18 1 -0.000033685 -0.000048762 -0.000048887 19 1 0.000044002 -0.000136828 -0.000212201 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245739 RMS 0.000717937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011673982 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16855 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667162 -1.123857 -0.120999 2 6 0 -1.485937 -1.403126 0.569399 3 6 0 -0.514940 -0.403340 0.719510 4 6 0 -0.743550 0.880686 0.181643 5 6 0 -1.945724 1.162024 -0.476202 6 6 0 -2.902054 0.156650 -0.635468 7 1 0 1.041017 -0.060977 2.187325 8 1 0 -3.407281 -1.910011 -0.266331 9 1 0 -1.307874 -2.401356 0.964251 10 6 0 0.820593 -0.683003 1.304099 11 6 0 0.372825 1.877554 0.232735 12 1 0 -2.125399 2.154501 -0.886835 13 1 0 -3.825536 0.365275 -1.172449 14 1 0 0.590547 2.215257 1.264990 15 16 0 2.018428 -0.289273 -0.048418 16 8 0 1.671607 -1.177896 -1.150567 17 8 0 1.592204 1.320488 -0.292040 18 1 0 0.945640 -1.731384 1.621492 19 1 0 0.204293 2.762648 -0.412441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420260 1.401764 0.000000 4 C 2.794649 2.432548 1.410775 0.000000 5 C 2.423199 2.807967 2.434591 1.398976 0.000000 6 C 1.399840 2.426930 2.801405 2.418892 1.396678 7 H 4.495404 3.287027 2.166262 2.845025 4.184582 8 H 1.089466 2.155675 3.406989 3.883829 3.408459 9 H 2.158109 1.088154 2.163496 3.420927 3.896080 10 C 3.793374 2.525558 1.484454 2.480236 3.771751 11 C 4.286620 3.785657 2.495507 1.497548 2.527893 12 H 3.409933 3.896952 3.422933 2.161887 1.088996 13 H 2.159836 3.411011 3.889771 3.405562 2.157141 14 H 4.866550 4.229460 2.894253 2.175899 3.251726 15 S 4.759889 3.728664 2.649656 3.008364 4.243084 16 O 4.459578 3.602651 2.979617 3.441733 4.360628 17 O 4.913886 4.199417 2.904285 2.423541 3.546261 18 H 4.056809 2.669685 2.170384 3.427745 4.596968 19 H 4.840982 4.601582 3.438326 2.189320 2.681163 6 7 8 9 10 6 C 0.000000 7 H 4.854207 0.000000 8 H 2.159306 5.406172 0.000000 9 H 3.412317 3.534200 2.482592 0.000000 10 C 4.280775 1.102539 4.674046 2.756557 0.000000 11 C 3.800015 2.832809 5.374375 4.654991 2.811542 12 H 2.158191 4.938116 4.306797 4.985048 4.640095 13 H 1.088435 5.929005 2.484534 4.307941 5.368303 14 H 4.477484 2.496971 5.945200 5.000756 2.907638 15 S 4.975401 2.450714 5.666797 4.068252 1.849090 16 O 4.792151 3.575846 5.207011 3.853131 2.644717 17 O 4.655193 2.891280 5.952448 4.882709 2.675261 18 H 4.843892 1.766217 4.748020 2.441138 1.102487 19 H 4.060832 3.928326 5.907499 5.554176 3.898569 11 12 13 14 15 11 C 0.000000 12 H 2.751592 0.000000 13 H 4.678436 2.484627 0.000000 14 H 1.107699 3.465603 5.372646 0.000000 15 S 2.735361 4.883265 5.986968 3.168052 0.000000 16 O 3.596684 5.058822 5.709678 4.303149 1.457624 17 O 1.439652 3.856155 5.571307 2.056276 1.682959 18 H 3.909117 5.551854 5.913222 3.978587 2.453397 19 H 1.108172 2.454048 4.750213 1.806268 3.569009 16 17 18 19 16 O 0.000000 17 O 2.642971 0.000000 18 H 2.918508 3.659723 0.000000 19 H 4.269160 2.005149 4.988266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645224 0.8394001 0.6951828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1295204416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744803850199E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065212 0.000182770 0.001162702 2 6 -0.000544792 -0.000075324 0.000103278 3 6 -0.000090433 -0.000423934 -0.000817229 4 6 0.000184454 -0.000542559 -0.001251323 5 6 -0.000192605 -0.000417317 -0.000560773 6 6 -0.000877439 0.000126200 0.000877862 7 1 -0.000069928 -0.000063556 -0.000016790 8 1 -0.000113887 0.000061995 0.000194172 9 1 -0.000050913 -0.000001423 0.000022364 10 6 -0.000250614 -0.000495103 -0.000422888 11 6 0.000002398 -0.000208552 -0.001287140 12 1 -0.000003224 -0.000050572 -0.000079493 13 1 -0.000090823 0.000036050 0.000159497 14 1 -0.000142919 0.000071056 -0.000191720 15 16 0.001335865 -0.000208024 0.001395234 16 8 0.000497705 0.001942405 -0.000792654 17 8 0.001457876 0.000247985 0.001746630 18 1 -0.000030986 -0.000046736 -0.000051789 19 1 0.000045478 -0.000135362 -0.000189941 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942405 RMS 0.000645477 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013688295 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 7.43429 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676650 -1.122095 -0.110684 2 6 0 -1.490805 -1.403820 0.570778 3 6 0 -0.515642 -0.406825 0.712473 4 6 0 -0.741976 0.875916 0.170749 5 6 0 -1.947144 1.158722 -0.481189 6 6 0 -2.909885 0.157498 -0.627963 7 1 0 1.034145 -0.067458 2.186119 8 1 0 -3.421616 -1.905354 -0.246421 9 1 0 -1.313559 -2.401543 0.967288 10 6 0 0.818393 -0.687549 1.300146 11 6 0 0.372168 1.875647 0.221424 12 1 0 -2.125405 2.149979 -0.895449 13 1 0 -3.837134 0.368733 -1.157368 14 1 0 0.575917 2.225559 1.252713 15 16 0 2.022833 -0.289808 -0.043912 16 8 0 1.675392 -1.165611 -1.156197 17 8 0 1.602222 1.321836 -0.280379 18 1 0 0.942275 -1.736649 1.615805 19 1 0 0.206677 2.752938 -0.435351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420569 1.401791 0.000000 4 C 2.795393 2.432687 1.410715 0.000000 5 C 2.423135 2.807402 2.434125 1.399082 0.000000 6 C 1.399762 2.426620 2.801362 2.419483 1.396734 7 H 4.489718 3.281854 2.165328 2.847153 4.184033 8 H 1.089446 2.155779 3.407308 3.884581 3.408482 9 H 2.158016 1.088158 2.163447 3.420954 3.895511 10 C 3.794021 2.525354 1.484525 2.480869 3.772276 11 C 4.288595 3.787825 2.497802 1.497780 2.527222 12 H 3.409721 3.896412 3.422572 2.161918 1.089026 13 H 2.159823 3.410820 3.889743 3.406043 2.157166 14 H 4.862595 4.231875 2.900484 2.174631 3.241973 15 S 4.773081 3.736913 2.651352 3.008182 4.248549 16 O 4.476077 3.614414 2.977971 3.431077 4.356710 17 O 4.930552 4.209571 2.908501 2.428503 3.558782 18 H 4.056484 2.668845 2.170245 3.427884 4.596662 19 H 4.840957 4.601345 3.438510 2.188723 2.680031 6 7 8 9 10 6 C 0.000000 7 H 4.850262 0.000000 8 H 2.159352 5.398974 0.000000 9 H 3.412005 3.527778 2.482579 0.000000 10 C 4.281561 1.102729 4.674675 2.755683 0.000000 11 C 3.800707 2.841460 5.376583 4.657504 2.816510 12 H 2.157995 4.939215 4.306638 4.984500 4.640921 13 H 1.088429 5.924401 2.484743 4.307786 5.369267 14 H 4.468180 2.517767 5.940717 5.006162 2.923567 15 S 4.987275 2.449486 5.682695 4.075961 1.848071 16 O 4.801501 3.576061 5.230143 3.869178 2.645110 17 O 4.672859 2.887293 5.971169 4.891013 2.673963 18 H 4.843700 1.766323 4.747620 2.439558 1.102542 19 H 4.060341 3.938457 5.907613 5.554025 3.901679 11 12 13 14 15 11 C 0.000000 12 H 2.749643 0.000000 13 H 4.678684 2.484242 0.000000 14 H 1.107929 3.452166 5.360159 0.000000 15 S 2.735744 4.887285 6.001056 3.178345 0.000000 16 O 3.584060 5.050464 5.722075 4.302526 1.457712 17 O 1.439287 3.867730 5.591432 2.054359 1.682328 18 H 3.913822 5.551841 5.913195 3.995641 2.452675 19 H 1.108324 2.452316 4.749542 1.806661 3.565102 16 17 18 19 16 O 0.000000 17 O 2.638144 0.000000 18 H 2.923617 3.658603 0.000000 19 H 4.246383 2.004898 4.990465 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716661 0.8362293 0.6929815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0468931242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000581 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748180604274E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000970265 0.000189258 0.001084812 2 6 -0.000529247 -0.000033068 0.000164398 3 6 -0.000103462 -0.000374978 -0.000717199 4 6 0.000149246 -0.000485295 -0.001111052 5 6 -0.000178645 -0.000382973 -0.000526850 6 6 -0.000766486 0.000117182 0.000758305 7 1 -0.000058749 -0.000062908 -0.000018456 8 1 -0.000100754 0.000061696 0.000180120 9 1 -0.000050913 0.000003727 0.000030794 10 6 -0.000225003 -0.000478975 -0.000431473 11 6 -0.000009681 -0.000180373 -0.001159783 12 1 -0.000002712 -0.000047753 -0.000074984 13 1 -0.000077304 0.000032042 0.000135891 14 1 -0.000133213 0.000063463 -0.000188683 15 16 0.001180017 -0.000168625 0.001129652 16 8 0.000610244 0.001688524 -0.000735602 17 8 0.001248724 0.000237862 0.001703401 18 1 -0.000028099 -0.000045495 -0.000054874 19 1 0.000046302 -0.000133311 -0.000168418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703401 RMS 0.000581562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015840781 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.70006 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686165 -1.120104 -0.100104 2 6 0 -1.496017 -1.404216 0.572816 3 6 0 -0.516498 -0.410210 0.705687 4 6 0 -0.740580 0.871201 0.160095 5 6 0 -1.948541 1.155408 -0.486329 6 6 0 -2.917454 0.158372 -0.620840 7 1 0 1.027770 -0.074615 2.184599 8 1 0 -3.435939 -1.900366 -0.226122 9 1 0 -1.319834 -2.401272 0.971489 10 6 0 0.816227 -0.692409 1.295763 11 6 0 0.371311 1.873782 0.210189 12 1 0 -2.125305 2.145370 -0.904391 13 1 0 -3.848098 0.372079 -1.143236 14 1 0 0.560916 2.236227 1.240088 15 16 0 2.027132 -0.290257 -0.039851 16 8 0 1.680253 -1.153811 -1.161932 17 8 0 1.611789 1.323210 -0.268023 18 1 0 0.938906 -1.742370 1.609218 19 1 0 0.209194 2.742882 -0.458453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420889 1.401842 0.000000 4 C 2.796122 2.432806 1.410637 0.000000 5 C 2.423059 2.806821 2.433683 1.399217 0.000000 6 C 1.399700 2.426309 2.801348 2.420075 1.396770 7 H 4.483996 3.276459 2.164386 2.849605 4.183927 8 H 1.089427 2.155867 3.407634 3.885319 3.408492 9 H 2.157907 1.088164 2.163406 3.420960 3.894930 10 C 3.794485 2.525034 1.484582 2.481586 3.772828 11 C 4.290430 3.789945 2.500068 1.497992 2.526443 12 H 3.409510 3.895857 3.422222 2.161967 1.089057 13 H 2.159820 3.410622 3.889737 3.406532 2.157184 14 H 4.858457 4.234271 2.906894 2.173378 3.232037 15 S 4.786172 3.745511 2.653350 3.008188 4.253854 16 O 4.493798 3.627774 2.977693 3.421822 4.353973 17 O 4.946754 4.219516 2.912466 2.433359 3.570961 18 H 4.055876 2.667832 2.170073 3.428029 4.596280 19 H 4.840886 4.601053 3.438581 2.188119 2.678931 6 7 8 9 10 6 C 0.000000 7 H 4.846603 0.000000 8 H 2.159405 5.391627 0.000000 9 H 3.411697 3.520825 2.482555 0.000000 10 C 4.282239 1.102927 4.675063 2.754655 0.000000 11 C 3.801212 2.850524 5.378635 4.660003 2.821660 12 H 2.157791 4.940858 4.306482 4.983940 4.641798 13 H 1.088424 5.920145 2.484951 4.307628 5.370082 14 H 4.458654 2.539694 5.935994 5.011562 2.940271 15 S 4.998774 2.448143 5.698446 4.084284 1.847128 16 O 4.811810 3.576264 5.254379 3.886922 2.645695 17 O 4.689922 2.882767 5.989386 4.899241 2.672277 18 H 4.843293 1.766456 4.746862 2.437777 1.102598 19 H 4.059802 3.948934 5.907684 5.553825 3.904740 11 12 13 14 15 11 C 0.000000 12 H 2.747570 0.000000 13 H 4.678705 2.483872 0.000000 14 H 1.108156 3.438434 5.347400 0.000000 15 S 2.736299 4.891058 6.014522 3.189225 0.000000 16 O 3.572446 5.043134 5.735098 4.302903 1.457778 17 O 1.438959 3.879018 5.610794 2.052397 1.681620 18 H 3.918674 5.551769 5.912893 4.013523 2.451999 19 H 1.108467 2.450667 4.748816 1.807056 3.560907 16 17 18 19 16 O 0.000000 17 O 2.634273 0.000000 18 H 2.928356 3.657128 0.000000 19 H 4.224111 2.004745 4.992517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785559 0.8330159 0.6907525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9571610375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751243481783E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000880848 0.000194019 0.001005023 2 6 -0.000508086 -0.000000472 0.000207959 3 6 -0.000111670 -0.000335666 -0.000626626 4 6 0.000122389 -0.000436373 -0.000981230 5 6 -0.000161486 -0.000350972 -0.000490590 6 6 -0.000666046 0.000110251 0.000652608 7 1 -0.000049476 -0.000063049 -0.000018983 8 1 -0.000088640 0.000061305 0.000165986 9 1 -0.000050103 0.000007813 0.000036464 10 6 -0.000200534 -0.000465147 -0.000429453 11 6 -0.000014357 -0.000158904 -0.001044812 12 1 -0.000001751 -0.000045009 -0.000070093 13 1 -0.000065541 0.000028801 0.000115129 14 1 -0.000122176 0.000055392 -0.000184908 15 16 0.001045048 -0.000128258 0.000922563 16 8 0.000678052 0.001477492 -0.000675275 17 8 0.001053838 0.000223699 0.001621454 18 1 -0.000025205 -0.000044287 -0.000057345 19 1 0.000046591 -0.000130635 -0.000147870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621454 RMS 0.000524207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018121754 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.96584 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.695681 -1.117878 -0.089313 2 6 0 -1.501540 -1.404342 0.575451 3 6 0 -0.517488 -0.413534 0.699162 4 6 0 -0.739330 0.866514 0.149713 5 6 0 -1.949882 1.152084 -0.491587 6 6 0 -2.924749 0.159291 -0.614091 7 1 0 1.021839 -0.082547 2.182876 8 1 0 -3.450226 -1.895031 -0.205532 9 1 0 -1.326655 -2.400589 0.976730 10 6 0 0.814105 -0.697614 1.291006 11 6 0 0.370302 1.871923 0.199013 12 1 0 -2.125048 2.140684 -0.913606 13 1 0 -3.858437 0.375358 -1.130035 14 1 0 0.545718 2.247159 1.227083 15 16 0 2.031342 -0.290601 -0.036146 16 8 0 1.686045 -1.142387 -1.167737 17 8 0 1.620838 1.324580 -0.255191 18 1 0 0.935557 -1.748595 1.601713 19 1 0 0.211839 2.732478 -0.481674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421223 1.401914 0.000000 4 C 2.796830 2.432901 1.410542 0.000000 5 C 2.422967 2.806225 2.433268 1.399376 0.000000 6 C 1.399651 2.426002 2.801369 2.420666 1.396787 7 H 4.478249 3.270841 2.163444 2.852400 4.184279 8 H 1.089409 2.155942 3.407969 3.886038 3.408485 9 H 2.157783 1.088171 2.163373 3.420946 3.894336 10 C 3.794800 2.524618 1.484629 2.482379 3.773413 11 C 4.292120 3.792020 2.502325 1.498185 2.525539 12 H 3.409297 3.895287 3.421885 2.162029 1.089088 13 H 2.159828 3.410423 3.889762 3.407025 2.157198 14 H 4.854177 4.236667 2.913485 2.172154 3.221961 15 S 4.799163 3.754427 2.655621 3.008335 4.258980 16 O 4.512552 3.642530 2.978606 3.413766 4.352211 17 O 4.962404 4.229211 2.916208 2.438066 3.582692 18 H 4.055030 2.666677 2.169868 3.428170 4.595825 19 H 4.840750 4.600703 3.438558 2.187508 2.677831 6 7 8 9 10 6 C 0.000000 7 H 4.843250 0.000000 8 H 2.159464 5.384139 0.000000 9 H 3.411393 3.513336 2.482516 0.000000 10 C 4.282840 1.103129 4.675249 2.753497 0.000000 11 C 3.801527 2.860099 5.380523 4.662495 2.827000 12 H 2.157580 4.943061 4.306328 4.983368 4.642722 13 H 1.088419 5.916262 2.485158 4.307466 5.370788 14 H 4.448961 2.562764 5.931078 5.016973 2.957669 15 S 5.009917 2.446721 5.714059 4.093179 1.846255 16 O 4.822895 3.576456 5.279544 3.906171 2.646416 17 O 4.706281 2.878016 6.007000 4.907365 2.670358 18 H 4.842704 1.766611 4.745806 2.435837 1.102657 19 H 4.059189 3.959835 5.907691 5.553583 3.907768 11 12 13 14 15 11 C 0.000000 12 H 2.745346 0.000000 13 H 4.678494 2.483517 0.000000 14 H 1.108377 3.424452 5.334437 0.000000 15 S 2.736945 4.894554 6.027404 3.200477 0.000000 16 O 3.561636 5.036623 5.748588 4.304013 1.457829 17 O 1.438654 3.889884 5.629284 2.050407 1.680864 18 H 3.923676 5.551633 5.912361 4.032168 2.451341 19 H 1.108603 2.449046 4.748003 1.807446 3.556417 16 17 18 19 16 O 0.000000 17 O 2.631144 0.000000 18 H 2.932673 3.655422 0.000000 19 H 4.202208 2.004683 4.994426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852224 0.8297809 0.6885145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8620971182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754017429537E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000795953 0.000196178 0.000924211 2 6 -0.000481741 0.000023997 0.000235838 3 6 -0.000115915 -0.000302902 -0.000545049 4 6 0.000101658 -0.000393485 -0.000862043 5 6 -0.000143740 -0.000320925 -0.000452487 6 6 -0.000575954 0.000104634 0.000560331 7 1 -0.000041799 -0.000063223 -0.000018871 8 1 -0.000077356 0.000060629 0.000151866 9 1 -0.000048468 0.000010974 0.000039720 10 6 -0.000177765 -0.000450303 -0.000418473 11 6 -0.000013748 -0.000142233 -0.000940727 12 1 -0.000000693 -0.000042322 -0.000064867 13 1 -0.000055336 0.000026094 0.000097174 14 1 -0.000110444 0.000047158 -0.000180445 15 16 0.000925907 -0.000092156 0.000761333 16 8 0.000711012 0.001301355 -0.000614022 17 8 0.000876297 0.000206620 0.001513794 18 1 -0.000022436 -0.000042666 -0.000058831 19 1 0.000046476 -0.000127425 -0.000128453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513794 RMS 0.000471993 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020560465 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23164 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705177 -1.115420 -0.078363 2 6 0 -1.507330 -1.404228 0.578615 3 6 0 -0.518596 -0.416824 0.692897 4 6 0 -0.738198 0.861838 0.139617 5 6 0 -1.951146 1.148754 -0.496926 6 6 0 -2.931776 0.160268 -0.607693 7 1 0 1.016298 -0.091294 2.181036 8 1 0 -3.464448 -1.889347 -0.184743 9 1 0 -1.333960 -2.399541 0.982880 10 6 0 0.812029 -0.703171 1.285925 11 6 0 0.369184 1.870039 0.187872 12 1 0 -2.124610 2.135934 -0.923033 13 1 0 -3.868185 0.378605 -1.117705 14 1 0 0.530456 2.258285 1.213657 15 16 0 2.035475 -0.290837 -0.032718 16 8 0 1.692639 -1.131236 -1.173583 17 8 0 1.629338 1.325920 -0.242059 18 1 0 0.932244 -1.755337 1.593313 19 1 0 0.214611 2.721720 -0.504977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421573 1.402006 0.000000 4 C 2.797512 2.432969 1.410433 0.000000 5 C 2.422858 2.805615 2.432882 1.399554 0.000000 6 C 1.399613 2.425699 2.801430 2.421252 1.396785 7 H 4.472482 3.265004 2.162505 2.855540 4.185084 8 H 1.089391 2.156007 3.408316 3.886730 3.408460 9 H 2.157647 1.088180 2.163348 3.420909 3.893731 10 C 3.794993 2.524123 1.484669 2.483240 3.774033 11 C 4.293664 3.794050 2.504586 1.498364 2.524507 12 H 3.409080 3.894705 3.421562 2.162102 1.089119 13 H 2.159845 3.410225 3.889825 3.407521 2.157205 14 H 4.849796 4.239086 2.920259 2.170969 3.211775 15 S 4.812048 3.763620 2.658133 3.008591 4.263926 16 O 4.532167 3.658487 2.980552 3.406729 4.351252 17 O 4.977445 4.238620 2.919747 2.442596 3.593913 18 H 4.053989 2.665411 2.169632 3.428296 4.595301 19 H 4.840537 4.600293 3.438452 2.186894 2.676712 6 7 8 9 10 6 C 0.000000 7 H 4.840205 0.000000 8 H 2.159525 5.376522 0.000000 9 H 3.411093 3.505324 2.482462 0.000000 10 C 4.283386 1.103332 4.675269 2.752232 0.000000 11 C 3.801655 2.870242 5.382245 4.664982 2.832534 12 H 2.157362 4.945816 4.306173 4.982787 4.643691 13 H 1.088415 5.912756 2.485363 4.307302 5.371414 14 H 4.439149 2.586965 5.926013 5.022415 2.975690 15 S 5.020724 2.445249 5.729528 4.102580 1.845442 16 O 4.834607 3.576644 5.305476 3.926732 2.647243 17 O 4.721885 2.873274 6.023942 4.915351 2.668322 18 H 4.841965 1.766783 4.744507 2.433785 1.102721 19 H 4.058489 3.971198 5.907618 5.553296 3.910770 11 12 13 14 15 11 C 0.000000 12 H 2.742958 0.000000 13 H 4.678056 2.483174 0.000000 14 H 1.108593 3.410248 5.321324 0.000000 15 S 2.737622 4.897774 6.039748 3.211940 0.000000 16 O 3.551443 5.030762 5.762422 4.305629 1.457869 17 O 1.438365 3.900253 5.646851 2.048404 1.680082 18 H 3.928824 5.551428 5.911637 4.051511 2.450685 19 H 1.108734 2.447421 4.747088 1.807826 3.551630 16 17 18 19 16 O 0.000000 17 O 2.628566 0.000000 18 H 2.936566 3.653584 0.000000 19 H 4.180535 2.004704 4.996185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916974 0.8265415 0.6862818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7632107166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000560 -0.000127 -0.000187 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756523018518E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715095 0.000195401 0.000843078 2 6 -0.000450572 0.000041846 0.000250196 3 6 -0.000116949 -0.000274615 -0.000472034 4 6 0.000085168 -0.000354636 -0.000753536 5 6 -0.000126938 -0.000292372 -0.000412874 6 6 -0.000495842 0.000099427 0.000480625 7 1 -0.000035432 -0.000062991 -0.000018468 8 1 -0.000066775 0.000059529 0.000137865 9 1 -0.000046053 0.000013331 0.000040937 10 6 -0.000156863 -0.000432618 -0.000400442 11 6 -0.000009548 -0.000128613 -0.000846364 12 1 0.000000211 -0.000039657 -0.000059354 13 1 -0.000046508 0.000023747 0.000081856 14 1 -0.000098548 0.000039016 -0.000175526 15 16 0.000819006 -0.000062775 0.000634862 16 8 0.000716924 0.001152214 -0.000553021 17 8 0.000717583 0.000188050 0.001391655 18 1 -0.000019866 -0.000040416 -0.000059219 19 1 0.000046095 -0.000123871 -0.000110237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391655 RMS 0.000423949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023225035 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49744 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.714627 -1.112741 -0.067301 2 6 0 -1.513341 -1.403899 0.582234 3 6 0 -0.519805 -0.420099 0.686886 4 6 0 -0.737165 0.857163 0.129812 5 6 0 -1.952332 1.145424 -0.502304 6 6 0 -2.938547 0.161311 -0.601610 7 1 0 1.011100 -0.100859 2.179138 8 1 0 -3.478570 -1.883328 -0.163843 9 1 0 -1.341673 -2.398173 0.989796 10 6 0 0.810000 -0.709074 1.280569 11 6 0 0.367995 1.868110 0.176731 12 1 0 -2.123997 2.131133 -0.932606 13 1 0 -3.877390 0.381846 -1.106166 14 1 0 0.515225 2.269569 1.199766 15 16 0 2.039539 -0.290972 -0.029497 16 8 0 1.699917 -1.120273 -1.179449 17 8 0 1.637281 1.327207 -0.228756 18 1 0 0.928971 -1.762583 1.584068 19 1 0 0.217519 2.710588 -0.528367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421940 1.402116 0.000000 4 C 2.798166 2.433010 1.410310 0.000000 5 C 2.422731 2.804993 2.432523 1.399749 0.000000 6 C 1.399583 2.425403 2.801530 2.421832 1.396767 7 H 4.466703 3.258960 2.161573 2.859016 4.186321 8 H 1.089373 2.156062 3.408675 3.887393 3.408415 9 H 2.157498 1.088190 2.163330 3.420850 3.893116 10 C 3.795089 2.523563 1.484704 2.484162 3.774689 11 C 4.295064 3.796037 2.506860 1.498530 2.523347 12 H 3.408858 3.894110 3.421253 2.162183 1.089151 13 H 2.159872 3.410030 3.889926 3.408017 2.157208 14 H 4.845350 4.241556 2.927225 2.169832 3.201497 15 S 4.824814 3.773033 2.660850 3.008933 4.268702 16 O 4.552486 3.675459 2.983390 3.400556 4.350957 17 O 4.991845 4.247713 2.923097 2.446938 3.604608 18 H 4.052792 2.664060 2.169367 3.428402 4.594710 19 H 4.840238 4.599817 3.438268 2.186276 2.675569 6 7 8 9 10 6 C 0.000000 7 H 4.837458 0.000000 8 H 2.159586 5.368788 0.000000 9 H 3.410798 3.496816 2.482393 0.000000 10 C 4.283897 1.103536 4.675150 2.750872 0.000000 11 C 3.801604 2.880982 5.383802 4.667462 2.838257 12 H 2.157139 4.949098 4.306015 4.982196 4.644702 13 H 1.088411 5.909615 2.485567 4.307137 5.371986 14 H 4.429249 2.612277 5.920842 5.027919 2.994283 15 S 5.031224 2.443746 5.744838 4.112402 1.844681 16 O 4.846824 3.576839 5.332019 3.948407 2.648155 17 O 4.736722 2.868698 6.040171 4.923158 2.666251 18 H 4.841100 1.766968 4.743015 2.431657 1.102790 19 H 4.057700 3.983037 5.907454 5.552957 3.913741 11 12 13 14 15 11 C 0.000000 12 H 2.740407 0.000000 13 H 4.677402 2.482844 0.000000 14 H 1.108805 3.395831 5.308096 0.000000 15 S 2.738289 4.900738 6.051607 3.223506 0.000000 16 O 3.541704 5.025424 5.776511 4.307573 1.457900 17 O 1.438083 3.910104 5.663492 2.046394 1.679291 18 H 3.934110 5.551152 5.910756 4.071501 2.450018 19 H 1.108862 2.445787 4.746068 1.808195 3.546546 16 17 18 19 16 O 0.000000 17 O 2.626385 0.000000 18 H 2.940059 3.651689 0.000000 19 H 4.158954 2.004802 4.997779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980102 0.8233120 0.6840646 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6617556973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000550 -0.000137 -0.000203 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758777925112E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.99D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637820 0.000191360 0.000762527 2 6 -0.000415533 0.000054226 0.000253050 3 6 -0.000115218 -0.000249048 -0.000407162 4 6 0.000071807 -0.000318617 -0.000655300 5 6 -0.000112256 -0.000265059 -0.000372255 6 6 -0.000424980 0.000094379 0.000412302 7 1 -0.000030126 -0.000062125 -0.000018000 8 1 -0.000056831 0.000057922 0.000124089 9 1 -0.000042946 0.000014981 0.000040478 10 6 -0.000137784 -0.000411311 -0.000377189 11 6 -0.000003005 -0.000116640 -0.000760831 12 1 0.000000813 -0.000036978 -0.000053608 13 1 -0.000038890 0.000021637 0.000068936 14 1 -0.000086877 0.000031127 -0.000170489 15 16 0.000721897 -0.000040684 0.000534058 16 8 0.000701856 0.001023230 -0.000492859 17 8 0.000577830 0.000169308 0.001263988 18 1 -0.000017525 -0.000037479 -0.000058542 19 1 0.000045588 -0.000120230 -0.000093192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263988 RMS 0.000379427 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026238122 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76326 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724004 -1.109856 -0.056175 2 6 0 -1.519520 -1.403382 0.586230 3 6 0 -0.521098 -0.423365 0.681111 4 6 0 -0.736218 0.852487 0.120291 5 6 0 -1.953450 1.142103 -0.507680 6 6 0 -2.945083 0.162427 -0.595797 7 1 0 1.006199 -0.111214 2.177221 8 1 0 -3.492548 -1.877000 -0.142918 9 1 0 -1.349705 -2.396526 0.997337 10 6 0 0.808015 -0.715301 1.274979 11 6 0 0.366761 1.866120 0.165545 12 1 0 -2.123237 2.126301 -0.942245 13 1 0 -3.886108 0.385101 -1.095316 14 1 0 0.500085 2.281011 1.185348 15 16 0 2.043540 -0.291018 -0.026429 16 8 0 1.707771 -1.109431 -1.185312 17 8 0 1.644678 1.328424 -0.215363 18 1 0 0.925739 -1.770298 1.574038 19 1 0 0.220580 2.699052 -0.551887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396289 0.000000 3 C 2.422324 1.402242 0.000000 4 C 2.798790 2.433025 1.410176 0.000000 5 C 2.422588 2.804359 2.432190 1.399957 0.000000 6 C 1.399561 2.425113 2.801669 2.422406 1.396733 7 H 4.460915 3.252723 2.160653 2.862813 4.187961 8 H 1.089355 2.156110 3.409046 3.888025 3.408351 9 H 2.157338 1.088201 2.163319 3.420769 3.892490 10 C 3.795102 2.522945 1.484738 2.485140 3.775382 11 C 4.296327 3.797983 2.509153 1.498687 2.522065 12 H 3.408630 3.893504 3.420955 2.162269 1.089184 13 H 2.159906 3.409839 3.890064 3.408512 2.157205 14 H 4.840879 4.244113 2.934403 2.168749 3.191127 15 S 4.837443 3.782605 2.663738 3.009349 4.273332 16 O 4.573356 3.693261 2.986986 3.395115 4.351222 17 O 5.005591 4.256462 2.926264 2.451090 3.614788 18 H 4.051469 2.662646 2.169075 3.428481 4.594057 19 H 4.839844 4.599264 3.438003 2.185655 2.674407 6 7 8 9 10 6 C 0.000000 7 H 4.834991 0.000000 8 H 2.159648 5.360949 0.000000 9 H 3.410505 3.487844 2.482311 0.000000 10 C 4.284384 1.103738 4.674914 2.749428 0.000000 11 C 3.801384 2.892330 5.385199 4.669934 2.844167 12 H 2.156910 4.952869 4.305852 4.981596 4.645753 13 H 1.088407 5.906817 2.485770 4.306969 5.372519 14 H 4.419282 2.638693 5.915612 5.033530 3.013427 15 S 5.041443 2.442228 5.759963 4.122544 1.843963 16 O 4.859444 3.577048 5.359018 3.970986 2.649138 17 O 4.750808 2.864380 6.055666 4.930743 2.664196 18 H 4.840131 1.767163 4.741369 2.429483 1.102867 19 H 4.056824 3.995350 5.907185 5.552550 3.916673 11 12 13 14 15 11 C 0.000000 12 H 2.737696 0.000000 13 H 4.676546 2.482524 0.000000 14 H 1.109012 3.381184 5.294770 0.000000 15 S 2.738921 4.903487 6.063033 3.235118 0.000000 16 O 3.532284 5.020524 5.790786 4.309713 1.457927 17 O 1.437804 3.919458 5.679240 2.044384 1.678506 18 H 3.939524 5.550804 5.909743 4.092110 2.449335 19 H 1.108987 2.444157 4.744952 1.808554 3.541159 16 17 18 19 16 O 0.000000 17 O 2.624485 0.000000 18 H 2.943185 3.649783 0.000000 19 H 4.137331 2.004974 4.999190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041869 0.8201049 0.6818698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5587753933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000539 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760797928266E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564048 0.000184137 0.000683314 2 6 -0.000377492 0.000062127 0.000246438 3 6 -0.000111173 -0.000225250 -0.000349894 4 6 0.000060742 -0.000284537 -0.000566843 5 6 -0.000100028 -0.000238782 -0.000331126 6 6 -0.000362593 0.000089224 0.000354100 7 1 -0.000025678 -0.000060542 -0.000017593 8 1 -0.000047505 0.000055770 0.000110653 9 1 -0.000039274 0.000016001 0.000038680 10 6 -0.000120379 -0.000386325 -0.000350273 11 6 0.000005063 -0.000105308 -0.000683412 12 1 0.000001058 -0.000034250 -0.000047714 13 1 -0.000032327 0.000019693 0.000058145 14 1 -0.000075686 0.000023549 -0.000165729 15 16 0.000632952 -0.000025362 0.000451954 16 8 0.000670571 0.000909082 -0.000433954 17 8 0.000456117 0.000151476 0.001137356 18 1 -0.000015411 -0.000033904 -0.000056904 19 1 0.000045091 -0.000116798 -0.000077199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137356 RMS 0.000338001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029780488 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 9.02909 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733278 -1.106790 -0.045029 2 6 0 -1.525811 -1.402701 0.590522 3 6 0 -0.522457 -0.426624 0.675552 4 6 0 -0.735345 0.847815 0.111043 5 6 0 -1.954521 1.138803 -0.513005 6 6 0 -2.951406 0.163617 -0.590205 7 1 0 1.001558 -0.122309 2.175308 8 1 0 -3.506335 -1.870403 -0.122054 9 1 0 -1.357959 -2.394642 1.005355 10 6 0 0.806073 -0.721825 1.269191 11 6 0 0.365507 1.864066 0.154257 12 1 0 -2.122376 2.121462 -0.951865 13 1 0 -3.894403 0.388383 -1.085040 14 1 0 0.485066 2.292650 1.170318 15 16 0 2.047479 -0.290992 -0.023472 16 8 0 1.716098 -1.098667 -1.191149 17 8 0 1.651556 1.329561 -0.201920 18 1 0 0.922543 -1.778439 1.563296 19 1 0 0.223819 2.687065 -0.575623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422724 1.402382 0.000000 4 C 2.799388 2.433014 1.410031 0.000000 5 C 2.422427 2.803713 2.431879 1.400178 0.000000 6 C 1.399546 2.424827 2.801842 2.422973 1.396685 7 H 4.455121 3.246313 2.159745 2.866909 4.189969 8 H 1.089337 2.156151 3.409429 3.888628 3.408268 9 H 2.157167 1.088213 2.163314 3.420668 3.891855 10 C 3.795047 2.522274 1.484771 2.486171 3.776114 11 C 4.297461 3.799892 2.511472 1.498836 2.520669 12 H 3.408396 3.892888 3.420668 2.162361 1.089217 13 H 2.159948 3.409650 3.890236 3.409008 2.157197 14 H 4.836424 4.246811 2.941827 2.167722 3.180648 15 S 4.849909 3.792266 2.666758 3.009831 4.277844 16 O 4.594627 3.711706 2.991211 3.390290 4.351964 17 O 5.018684 4.264842 2.929244 2.455061 3.624493 18 H 4.050043 2.661185 2.168759 3.428533 4.593345 19 H 4.839348 4.598618 3.437648 2.185028 2.673238 6 7 8 9 10 6 C 0.000000 7 H 4.832778 0.000000 8 H 2.159710 5.353019 0.000000 9 H 3.410216 3.478449 2.482216 0.000000 10 C 4.284858 1.103939 4.674576 2.747901 0.000000 11 C 3.801008 2.904290 5.386443 4.672397 2.850265 12 H 2.156675 4.957085 4.305684 4.980988 4.646847 13 H 1.088404 5.904330 2.485971 4.306800 5.373029 14 H 4.409259 2.666233 5.910374 5.039311 3.033131 15 S 5.051406 2.440704 5.774868 4.132897 1.843280 16 O 4.872380 3.577272 5.386312 3.994247 2.650175 17 O 4.764184 2.860356 6.070419 4.938054 2.662178 18 H 4.839073 1.767362 4.739601 2.427281 1.102949 19 H 4.055867 4.008128 5.906801 5.552050 3.919552 11 12 13 14 15 11 C 0.000000 12 H 2.734835 0.000000 13 H 4.675503 2.482212 0.000000 14 H 1.109216 3.366262 5.281346 0.000000 15 S 2.739505 4.906072 6.074078 3.246764 0.000000 16 O 3.523067 5.016012 5.805196 4.311960 1.457951 17 O 1.437526 3.928370 5.694153 2.042371 1.677733 18 H 3.945063 5.550387 5.908617 4.113342 2.448635 19 H 1.109111 2.442560 4.743753 1.808902 3.535453 16 17 18 19 16 O 0.000000 17 O 2.622790 0.000000 18 H 2.945978 3.647891 0.000000 19 H 4.115524 2.005219 5.000391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102498 0.8169322 0.6797021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4551637998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762597600265E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493837 0.000173965 0.000606212 2 6 -0.000337487 0.000066329 0.000232310 3 6 -0.000105197 -0.000202656 -0.000299609 4 6 0.000051482 -0.000251914 -0.000487511 5 6 -0.000090197 -0.000213463 -0.000290077 6 6 -0.000307821 0.000083924 0.000304708 7 1 -0.000021928 -0.000058252 -0.000017300 8 1 -0.000038811 0.000053077 0.000097666 9 1 -0.000035185 0.000016451 0.000035864 10 6 -0.000104492 -0.000358077 -0.000320958 11 6 0.000014200 -0.000093989 -0.000613465 12 1 0.000000959 -0.000031452 -0.000041770 13 1 -0.000026671 0.000017876 0.000049201 14 1 -0.000065111 0.000016239 -0.000161653 15 16 0.000551137 -0.000015770 0.000383533 16 8 0.000626923 0.000806060 -0.000376781 17 8 0.000350808 0.000135339 0.001016116 18 1 -0.000013505 -0.000029805 -0.000054439 19 1 0.000044731 -0.000113882 -0.000062047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016116 RMS 0.000299409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034126812 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.29491 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742415 -1.103569 -0.033912 2 6 0 -1.532153 -1.401880 0.595026 3 6 0 -0.523860 -0.429869 0.670181 4 6 0 -0.734541 0.843155 0.102052 5 6 0 -1.955569 1.135541 -0.518229 6 6 0 -2.957542 0.164883 -0.584778 7 1 0 0.997145 -0.134081 2.173412 8 1 0 -3.519876 -1.863585 -0.101339 9 1 0 -1.366333 -2.392562 1.013700 10 6 0 0.804176 -0.728610 1.263237 11 6 0 0.364253 1.861947 0.142797 12 1 0 -2.121474 2.116645 -0.961369 13 1 0 -3.902339 0.391705 -1.075216 14 1 0 0.470173 2.304561 1.154568 15 16 0 2.051355 -0.290910 -0.020593 16 8 0 1.724795 -1.087951 -1.196932 17 8 0 1.657949 1.330608 -0.188430 18 1 0 0.919378 -1.786949 1.551917 19 1 0 0.227270 2.674559 -0.599699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423139 1.402536 0.000000 4 C 2.799961 2.432980 1.409875 0.000000 5 C 2.422252 2.803056 2.431587 1.400410 0.000000 6 C 1.399537 2.424545 2.802046 2.423536 1.396623 7 H 4.449325 3.239748 2.158854 2.871282 4.192301 8 H 1.089319 2.156186 3.409823 3.889203 3.408168 9 H 2.156988 1.088226 2.163315 3.420545 3.891210 10 C 3.794930 2.521553 1.484804 2.487257 3.776887 11 C 4.298476 3.801767 2.513822 1.498981 2.519166 12 H 3.408156 3.892260 3.420389 2.162458 1.089249 13 H 2.159996 3.409463 3.890439 3.409504 2.157184 14 H 4.832035 4.249718 2.949549 2.166756 3.170029 15 S 4.862183 3.801943 2.669872 3.010375 4.282271 16 O 4.616148 3.730600 2.995937 3.385980 4.353118 17 O 5.031133 4.272826 2.932028 2.458861 3.633776 18 H 4.048529 2.659685 2.168424 3.428557 4.592578 19 H 4.838739 4.597857 3.437189 2.184393 2.672078 6 7 8 9 10 6 C 0.000000 7 H 4.830791 0.000000 8 H 2.159772 5.345012 0.000000 9 H 3.409927 3.468674 2.482111 0.000000 10 C 4.285326 1.104138 4.674148 2.746291 0.000000 11 C 3.800490 2.916861 5.387546 4.674853 2.856555 12 H 2.156434 4.961694 4.305510 4.980371 4.647987 13 H 1.088402 5.902116 2.486171 4.306628 5.373523 14 H 4.399180 2.694943 5.905187 5.045351 3.053440 15 S 5.061137 2.439183 5.789511 4.143344 1.842623 16 O 4.885551 3.577509 5.413733 4.017957 2.651245 17 O 4.776900 2.856620 6.084433 4.945038 2.660197 18 H 4.837936 1.767563 4.737732 2.425061 1.103036 19 H 4.054840 4.021357 5.906286 5.551428 3.922361 11 12 13 14 15 11 C 0.000000 12 H 2.731830 0.000000 13 H 4.674289 2.481907 0.000000 14 H 1.109417 3.350990 5.267810 0.000000 15 S 2.740036 4.908552 6.084790 3.258467 0.000000 16 O 3.513950 5.011858 5.819694 4.314252 1.457975 17 O 1.437247 3.936918 5.708304 2.040353 1.676979 18 H 3.950725 5.549904 5.907395 4.135230 2.447916 19 H 1.109236 2.441039 4.742490 1.809241 3.529399 16 17 18 19 16 O 0.000000 17 O 2.621255 0.000000 18 H 2.948468 3.646020 0.000000 19 H 4.093379 2.005539 5.001352 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162176 0.8138060 0.6775653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3517308099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000515 -0.000167 -0.000257 Rot= 1.000000 0.000224 -0.000067 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764190849216E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427404 0.000161239 0.000531987 2 6 -0.000296614 0.000067486 0.000212560 3 6 -0.000097680 -0.000181021 -0.000255606 4 6 0.000043747 -0.000220523 -0.000416610 5 6 -0.000082399 -0.000189124 -0.000249753 6 6 -0.000259801 0.000078520 0.000262820 7 1 -0.000018751 -0.000055329 -0.000017125 8 1 -0.000030791 0.000049879 0.000085242 9 1 -0.000030841 0.000016387 0.000032324 10 6 -0.000089993 -0.000327287 -0.000290247 11 6 0.000024185 -0.000082367 -0.000550361 12 1 0.000000577 -0.000028578 -0.000035894 13 1 -0.000021785 0.000016170 0.000041829 14 1 -0.000055185 0.000009057 -0.000158652 15 16 0.000475839 -0.000010711 0.000325378 16 8 0.000574182 0.000711885 -0.000321959 17 8 0.000259871 0.000121436 0.000902801 18 1 -0.000011779 -0.000025334 -0.000051297 19 1 0.000044625 -0.000111785 -0.000047438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902801 RMS 0.000263516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039609879 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.56075 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751378 -1.100227 -0.022872 2 6 0 -1.538484 -1.400946 0.599657 3 6 0 -0.525288 -0.433092 0.664974 4 6 0 -0.733796 0.838520 0.093302 5 6 0 -1.956625 1.132334 -0.523296 6 6 0 -2.963515 0.166225 -0.579460 7 1 0 0.992929 -0.146453 2.171539 8 1 0 -3.533109 -1.856606 -0.080864 9 1 0 -1.374719 -2.390333 1.022222 10 6 0 0.802323 -0.735619 1.257150 11 6 0 0.363019 1.859765 0.131082 12 1 0 -2.120595 2.111885 -0.970652 13 1 0 -3.909979 0.395076 -1.065719 14 1 0 0.455399 2.316847 1.137954 15 16 0 2.055167 -0.290790 -0.017767 16 8 0 1.733755 -1.077268 -1.202636 17 8 0 1.663895 1.331563 -0.174870 18 1 0 0.916241 -1.795770 1.539985 19 1 0 0.230978 2.661441 -0.624275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396097 0.000000 3 C 2.423568 1.402703 0.000000 4 C 2.800513 2.432925 1.409709 0.000000 5 C 2.422062 2.802386 2.431310 1.400653 0.000000 6 C 1.399533 2.424264 2.802276 2.424095 1.396549 7 H 4.443531 3.233051 2.157981 2.875904 4.194914 8 H 1.089300 2.156215 3.410229 3.889754 3.408051 9 H 2.156799 1.088240 2.163320 3.420404 3.890555 10 C 3.794758 2.520780 1.484839 2.488397 3.777702 11 C 4.299387 3.803618 2.516212 1.499124 2.517562 12 H 3.407909 3.891620 3.420115 2.162560 1.089282 13 H 2.160050 3.409275 3.890667 3.410001 2.157166 14 H 4.827767 4.252919 2.957638 2.165857 3.159222 15 S 4.874227 3.811559 2.673038 3.010979 4.286644 16 O 4.637758 3.749743 3.001034 3.382087 4.354624 17 O 5.042950 4.280388 2.934598 2.462505 3.642699 18 H 4.046941 2.658153 2.168073 3.428556 4.591762 19 H 4.838004 4.596954 3.436602 2.183746 2.670950 6 7 8 9 10 6 C 0.000000 7 H 4.828998 0.000000 8 H 2.159833 5.336944 0.000000 9 H 3.409640 3.458567 2.481997 0.000000 10 C 4.285790 1.104335 4.673635 2.744591 0.000000 11 C 3.799840 2.930045 5.388520 4.677307 2.863047 12 H 2.156187 4.966638 4.305327 4.979743 4.649176 13 H 1.088399 5.900136 2.486371 4.306453 5.374010 14 H 4.389040 2.724901 5.900121 5.051759 3.074430 15 S 5.070654 2.437672 5.803843 4.153766 1.841983 16 O 4.898875 3.577750 5.441103 4.041874 2.652327 17 O 4.789012 2.853132 6.097714 4.951637 2.658238 18 H 4.836732 1.767763 4.735776 2.422825 1.103128 19 H 4.053751 4.035024 5.905624 5.550642 3.925075 11 12 13 14 15 11 C 0.000000 12 H 2.728685 0.000000 13 H 4.672918 2.481606 0.000000 14 H 1.109617 3.335262 5.254132 0.000000 15 S 2.740512 4.910990 6.095210 3.270279 0.000000 16 O 3.504837 5.008046 5.834233 4.316547 1.458001 17 O 1.436970 3.945192 5.721774 2.038322 1.676247 18 H 3.956513 5.549364 5.906089 4.157839 2.447183 19 H 1.109362 2.439648 4.741182 1.809575 3.522951 16 17 18 19 16 O 0.000000 17 O 2.619856 0.000000 18 H 2.950686 3.644163 0.000000 19 H 4.070722 2.005939 5.002033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221057 0.8107389 0.6754629 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2492637690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000502 -0.000175 -0.000279 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765591400805E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365116 0.000146511 0.000461379 2 6 -0.000255973 0.000066196 0.000189056 3 6 -0.000089033 -0.000160350 -0.000217162 4 6 0.000037348 -0.000190294 -0.000353481 5 6 -0.000076058 -0.000165861 -0.000210845 6 6 -0.000217752 0.000073049 0.000227200 7 1 -0.000016051 -0.000051885 -0.000017042 8 1 -0.000023507 0.000046236 0.000073495 9 1 -0.000026414 0.000015867 0.000028346 10 6 -0.000076794 -0.000294853 -0.000258970 11 6 0.000034957 -0.000070358 -0.000493434 12 1 -0.000000001 -0.000025642 -0.000030213 13 1 -0.000017546 0.000014568 0.000035761 14 1 -0.000045875 0.000001782 -0.000157080 15 16 0.000406740 -0.000009026 0.000275229 16 8 0.000515289 0.000625413 -0.000270203 17 8 0.000181129 0.000110106 0.000798601 18 1 -0.000010210 -0.000020664 -0.000047630 19 1 0.000044868 -0.000110794 -0.000033006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798601 RMS 0.000230308 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 = 0.000000059 at pt 48 Maximum DWI gradient std dev = 0.046814934 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82658 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.760129 -1.096799 -0.011959 2 6 0 -1.544741 -1.399924 0.604330 3 6 0 -0.526716 -0.436280 0.659905 4 6 0 -0.733106 0.833925 0.084780 5 6 0 -1.957717 1.129204 -0.528149 6 6 0 -2.969345 0.167643 -0.574195 7 1 0 0.988888 -0.159343 2.169692 8 1 0 -3.545970 -1.849533 -0.060727 9 1 0 -1.383010 -2.388000 1.030769 10 6 0 0.800518 -0.742811 1.250961 11 6 0 0.361826 1.857524 0.119018 12 1 0 -2.119804 2.107222 -0.979604 13 1 0 -3.917378 0.398504 -1.056424 14 1 0 0.440731 2.329636 1.120305 15 16 0 2.058908 -0.290653 -0.014973 16 8 0 1.742866 -1.066602 -1.208235 17 8 0 1.669432 1.332420 -0.161196 18 1 0 0.913127 -1.804836 1.527591 19 1 0 0.235001 2.647592 -0.649537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424009 1.402881 0.000000 4 C 2.801049 2.432852 1.409534 0.000000 5 C 2.421860 2.801704 2.431045 1.400908 0.000000 6 C 1.399534 2.423981 2.802528 2.424653 1.396463 7 H 4.437742 3.226248 2.157129 2.880747 4.197759 8 H 1.089281 2.156239 3.410644 3.890286 3.407918 9 H 2.156603 1.088255 2.163328 3.420244 3.889889 10 C 3.794533 2.519954 1.484876 2.489594 3.778562 11 C 4.300208 3.805456 2.518651 1.499268 2.515861 12 H 3.407655 3.890967 3.419843 2.162668 1.089314 13 H 2.160108 3.409084 3.890918 3.410502 2.157143 14 H 4.823690 4.256519 2.966178 2.165030 3.148173 15 S 4.886001 3.821035 2.676213 3.011639 4.290993 16 O 4.659287 3.768933 3.006369 3.378511 4.356420 17 O 5.054146 4.287498 2.936932 2.466007 3.651324 18 H 4.045285 2.656591 2.167711 3.428534 4.590904 19 H 4.837125 4.595874 3.435858 2.183081 2.669878 6 7 8 9 10 6 C 0.000000 7 H 4.827364 0.000000 8 H 2.159895 5.328832 0.000000 9 H 3.409351 3.448182 2.481876 0.000000 10 C 4.286255 1.104529 4.673042 2.742795 0.000000 11 C 3.799071 2.943846 5.389383 4.679767 2.869754 12 H 2.155932 4.971857 4.305136 4.979105 4.650419 13 H 1.088397 5.898344 2.486569 4.306274 5.374492 14 H 4.378831 2.756213 5.895259 5.058669 3.096199 15 S 5.079970 2.436175 5.817806 4.164042 1.841353 16 O 4.912260 3.577988 5.468231 4.065751 2.653396 17 O 4.800575 2.849831 6.110265 4.957792 2.656272 18 H 4.835469 1.767960 4.733740 2.420569 1.103224 19 H 4.052611 4.049109 5.904793 5.549646 3.927663 11 12 13 14 15 11 C 0.000000 12 H 2.725401 0.000000 13 H 4.671401 2.481308 0.000000 14 H 1.109816 3.318950 5.240279 0.000000 15 S 2.740931 4.913447 6.105371 3.282266 0.000000 16 O 3.495624 5.004564 5.848756 4.318807 1.458032 17 O 1.436693 3.953280 5.734638 2.036269 1.675541 18 H 3.962435 5.548775 5.904711 4.181256 2.446440 19 H 1.109490 2.438453 4.739852 1.809907 3.516048 16 17 18 19 16 O 0.000000 17 O 2.618586 0.000000 18 H 2.952660 3.642303 0.000000 19 H 4.047350 2.006427 5.002385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279255 0.8077448 0.6733996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1485829720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766813245271E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307380 0.000130355 0.000395222 2 6 -0.000216777 0.000062988 0.000163562 3 6 -0.000079622 -0.000140656 -0.000183600 4 6 0.000032240 -0.000161354 -0.000297488 5 6 -0.000070659 -0.000143877 -0.000174123 6 6 -0.000180946 0.000067661 0.000196674 7 1 -0.000013750 -0.000048058 -0.000017007 8 1 -0.000017036 0.000042234 0.000062542 9 1 -0.000022076 0.000014959 0.000024196 10 6 -0.000064848 -0.000261781 -0.000227872 11 6 0.000046485 -0.000058029 -0.000441991 12 1 -0.000000670 -0.000022679 -0.000024856 13 1 -0.000013850 0.000013068 0.000030750 14 1 -0.000037102 -0.000005873 -0.000157248 15 16 0.000343760 -0.000009670 0.000231665 16 8 0.000453004 0.000546246 -0.000222324 17 8 0.000112467 0.000101605 0.000703821 18 1 -0.000008777 -0.000015975 -0.000043601 19 1 0.000045536 -0.000111165 -0.000018320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703821 RMS 0.000199881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056430600 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09242 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768622 -1.093327 -0.001228 2 6 0 -1.550861 -1.398845 0.608964 3 6 0 -0.528121 -0.439421 0.654954 4 6 0 -0.732463 0.829388 0.076477 5 6 0 -1.958871 1.126174 -0.532727 6 6 0 -2.975043 0.169137 -0.568932 7 1 0 0.985001 -0.172658 2.167876 8 1 0 -3.558389 -1.842442 -0.041036 9 1 0 -1.391101 -2.385612 1.039198 10 6 0 0.798764 -0.750141 1.244708 11 6 0 0.360698 1.855225 0.106504 12 1 0 -2.119166 2.102701 -0.988112 13 1 0 -3.924580 0.401998 -1.047219 14 1 0 0.426156 2.343066 1.101421 15 16 0 2.062572 -0.290514 -0.012194 16 8 0 1.752007 -1.055944 -1.213707 17 8 0 1.674593 1.333177 -0.147355 18 1 0 0.910034 -1.814083 1.514832 19 1 0 0.239405 2.632873 -0.675683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.424462 1.403070 0.000000 4 C 2.801574 2.432763 1.409350 0.000000 5 C 2.421647 2.801009 2.430786 1.401174 0.000000 6 C 1.399540 2.423696 2.802797 2.425211 1.396365 7 H 4.431967 3.219368 2.156300 2.885780 4.200786 8 H 1.089261 2.156258 3.411070 3.890802 3.407771 9 H 2.156398 1.088272 2.163340 3.420067 3.889211 10 C 3.794256 2.519071 1.484917 2.490849 3.779469 11 C 4.300955 3.807295 2.521150 1.499415 2.514067 12 H 3.407394 3.890301 3.419572 2.162781 1.089346 13 H 2.160170 3.408889 3.891185 3.411007 2.157115 14 H 4.819880 4.260634 2.975266 2.164285 3.136817 15 S 4.897455 3.830290 2.679356 3.012351 4.295342 16 O 4.680554 3.787961 3.011807 3.375150 4.358439 17 O 5.064725 4.294126 2.939006 2.469377 3.659703 18 H 4.043568 2.654999 2.167343 3.428498 4.590014 19 H 4.836082 4.594574 3.434920 2.182391 2.668894 6 7 8 9 10 6 C 0.000000 7 H 4.825856 0.000000 8 H 2.159958 5.320701 0.000000 9 H 3.409062 3.437577 2.481749 0.000000 10 C 4.286721 1.104721 4.672369 2.740895 0.000000 11 C 3.798194 2.958263 5.390153 4.682245 2.876690 12 H 2.155669 4.977285 4.304936 4.978456 4.651721 13 H 1.088395 5.896699 2.486768 4.306092 5.374973 14 H 4.368547 2.788996 5.890695 5.066230 3.118861 15 S 5.089086 2.434697 5.831338 4.174052 1.840726 16 O 4.925602 3.578211 5.494910 4.089343 2.654429 17 O 4.811635 2.846642 6.122088 4.963445 2.654267 18 H 4.834155 1.768152 4.731631 2.418283 1.103322 19 H 4.051428 4.063587 5.903767 5.548384 3.930085 11 12 13 14 15 11 C 0.000000 12 H 2.721976 0.000000 13 H 4.669749 2.481009 0.000000 14 H 1.110015 3.301907 5.226213 0.000000 15 S 2.741288 4.915976 6.115295 3.294501 0.000000 16 O 3.486202 5.001390 5.863186 4.320991 1.458070 17 O 1.436419 3.961268 5.746964 2.034185 1.674864 18 H 3.968498 5.548151 5.903272 4.205583 2.445692 19 H 1.109623 2.437530 4.738525 1.810238 3.508610 16 17 18 19 16 O 0.000000 17 O 2.617442 0.000000 18 H 2.954424 3.640421 0.000000 19 H 4.023034 2.007013 5.002350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336844 0.8048390 0.6713817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0505785200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767871032636E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254781 0.000113555 0.000334297 2 6 -0.000180041 0.000058422 0.000137798 3 6 -0.000069881 -0.000122188 -0.000154319 4 6 0.000028326 -0.000133790 -0.000248198 5 6 -0.000065552 -0.000123386 -0.000140324 6 6 -0.000148863 0.000062323 0.000170245 7 1 -0.000011788 -0.000044001 -0.000016973 8 1 -0.000011460 0.000037979 0.000052509 9 1 -0.000017990 0.000013749 0.000020119 10 6 -0.000054140 -0.000229106 -0.000197691 11 6 0.000058724 -0.000045533 -0.000395348 12 1 -0.000001331 -0.000019738 -0.000019952 13 1 -0.000010613 0.000011665 0.000026577 14 1 -0.000028762 -0.000014240 -0.000159396 15 16 0.000286935 -0.000011729 0.000193677 16 8 0.000390033 0.000474510 -0.000179009 17 8 0.000051979 0.000096058 0.000618293 18 1 -0.000007465 -0.000011448 -0.000039377 19 1 0.000046669 -0.000113102 -0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618293 RMS 0.000172439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069468841 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.35825 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776812 -1.089854 0.009262 2 6 0 -1.556782 -1.397734 0.613486 3 6 0 -0.529480 -0.442499 0.650110 4 6 0 -0.731857 0.824926 0.068389 5 6 0 -1.960106 1.123270 -0.536973 6 6 0 -2.980614 0.170702 -0.563631 7 1 0 0.981255 -0.186301 2.166095 8 1 0 -3.570292 -1.835415 -0.021902 9 1 0 -1.398893 -2.383219 1.047379 10 6 0 0.797067 -0.757566 1.238432 11 6 0 0.359664 1.852865 0.093442 12 1 0 -2.118731 2.098367 -0.996066 13 1 0 -3.931616 0.405559 -1.038013 14 1 0 0.411677 2.357267 1.081089 15 16 0 2.066146 -0.290394 -0.009418 16 8 0 1.761049 -1.045278 -1.219035 17 8 0 1.679405 1.333835 -0.133293 18 1 0 0.906965 -1.823441 1.501816 19 1 0 0.244270 2.617124 -0.702900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395833 0.000000 3 C 2.424924 1.403269 0.000000 4 C 2.802092 2.432662 1.409156 0.000000 5 C 2.421425 2.800301 2.430533 1.401452 0.000000 6 C 1.399552 2.423406 2.803078 2.425772 1.396257 7 H 4.426218 3.212444 2.155497 2.890969 4.203945 8 H 1.089239 2.156271 3.411503 3.891308 3.407610 9 H 2.156186 1.088289 2.163354 3.419876 3.888521 10 C 3.793927 2.518129 1.484963 2.492165 3.780424 11 C 4.301647 3.809147 2.523718 1.499568 2.512184 12 H 3.407126 3.889622 3.419300 2.162900 1.089377 13 H 2.160236 3.408688 3.891464 3.411518 2.157082 14 H 4.816422 4.265386 2.984997 2.163631 3.125097 15 S 4.908536 3.839247 2.682421 3.013107 4.299705 16 O 4.701370 3.806620 3.017212 3.371899 4.360596 17 O 5.074688 4.300238 2.940791 2.472620 3.667879 18 H 4.041792 2.653376 2.166974 3.428454 4.589103 19 H 4.834853 4.593010 3.433747 2.181671 2.668034 6 7 8 9 10 6 C 0.000000 7 H 4.824444 0.000000 8 H 2.160022 5.312578 0.000000 9 H 3.408770 3.426818 2.481617 0.000000 10 C 4.287189 1.104911 4.671618 2.738885 0.000000 11 C 3.797220 2.973292 5.390850 4.684755 2.883864 12 H 2.155396 4.982859 4.304725 4.977795 4.653086 13 H 1.088393 5.895160 2.486966 4.305906 5.375453 14 H 4.358189 2.823366 5.886531 5.074595 3.142526 15 S 5.097995 2.433244 5.844371 4.183686 1.840092 16 O 4.938778 3.578410 5.520927 4.112414 2.655406 17 O 4.822225 2.843485 6.133178 4.968541 2.652189 18 H 4.832800 1.768336 4.729450 2.415957 1.103421 19 H 4.050217 4.078415 5.902520 5.546791 3.932288 11 12 13 14 15 11 C 0.000000 12 H 2.718408 0.000000 13 H 4.667973 2.480708 0.000000 14 H 1.110213 3.283986 5.211905 0.000000 15 S 2.741572 4.918622 6.124990 3.307050 0.000000 16 O 3.476450 4.998490 5.877425 4.323041 1.458118 17 O 1.436147 3.969222 5.758800 2.032061 1.674225 18 H 3.974705 5.547506 5.901783 4.230915 2.444946 19 H 1.109761 2.436971 4.737230 1.810571 3.500544 16 17 18 19 16 O 0.000000 17 O 2.616425 0.000000 18 H 2.956015 3.638493 0.000000 19 H 3.997524 2.007710 5.001855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393854 0.8020384 0.6694181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9562323422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000459 -0.000194 -0.000364 Rot= 1.000000 0.000240 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768780364156E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207856 0.000096881 0.000279423 2 6 -0.000146786 0.000053025 0.000113299 3 6 -0.000060211 -0.000105134 -0.000128867 4 6 0.000025597 -0.000107805 -0.000205261 5 6 -0.000060330 -0.000104689 -0.000110198 6 6 -0.000121090 0.000057132 0.000147108 7 1 -0.000010116 -0.000039879 -0.000016897 8 1 -0.000006852 0.000033600 0.000043517 9 1 -0.000014298 0.000012341 0.000016326 10 6 -0.000044679 -0.000197886 -0.000169166 11 6 0.000071503 -0.000033085 -0.000352863 12 1 -0.000001887 -0.000016890 -0.000015618 13 1 -0.000007775 0.000010351 0.000023059 14 1 -0.000020755 -0.000023630 -0.000163666 15 16 0.000236467 -0.000014368 0.000160603 16 8 0.000328993 0.000410520 -0.000140877 17 8 -0.000001912 0.000093498 0.000541635 18 1 -0.000006270 -0.000007255 -0.000035130 19 1 0.000048258 -0.000116726 0.000013575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541635 RMS 0.000148273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.087176892 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62408 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784652 -1.086422 0.019456 2 6 0 -1.562451 -1.396618 0.617835 3 6 0 -0.530771 -0.445499 0.645371 4 6 0 -0.731278 0.820558 0.060523 5 6 0 -1.961429 1.120513 -0.540838 6 6 0 -2.986052 0.172334 -0.558265 7 1 0 0.977643 -0.200170 2.164359 8 1 0 -3.581612 -1.828529 -0.003436 9 1 0 -1.406306 -2.380865 1.055203 10 6 0 0.795434 -0.765040 1.232176 11 6 0 0.358759 1.850433 0.079749 12 1 0 -2.118534 2.094262 -1.003373 13 1 0 -3.938496 0.409183 -1.028744 14 1 0 0.397313 2.372344 1.059103 15 16 0 2.069618 -0.290306 -0.006636 16 8 0 1.769861 -1.034586 -1.224205 17 8 0 1.683884 1.334392 -0.118961 18 1 0 0.903927 -1.832843 1.488655 19 1 0 0.249677 2.600183 -0.731338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.425393 1.403477 0.000000 4 C 2.802607 2.432553 1.408954 0.000000 5 C 2.421195 2.799581 2.430281 1.401741 0.000000 6 C 1.399567 2.423110 2.803366 2.426335 1.396138 7 H 4.420511 3.205511 2.154721 2.896277 4.207188 8 H 1.089217 2.156279 3.411943 3.891807 3.407439 9 H 2.155967 1.088308 2.163369 3.419673 3.887822 10 C 3.793547 2.517127 1.485014 2.493540 3.781426 11 C 4.302301 3.811027 2.526361 1.499732 2.510217 12 H 3.406852 3.888931 3.419025 2.163025 1.089407 13 H 2.160304 3.408479 3.891751 3.412034 2.157043 14 H 4.813401 4.270886 2.995456 2.163081 3.112966 15 S 4.919189 3.847832 2.685371 3.013892 4.304082 16 O 4.721543 3.824720 3.022457 3.368647 4.362794 17 O 5.084026 4.305807 2.942263 2.475732 3.675872 18 H 4.039963 2.651723 2.166612 3.428410 4.588182 19 H 4.833415 4.591132 3.432289 2.180913 2.667340 6 7 8 9 10 6 C 0.000000 7 H 4.823103 0.000000 8 H 2.160088 5.304498 0.000000 9 H 3.408475 3.415973 2.481482 0.000000 10 C 4.287656 1.105099 4.670790 2.736762 0.000000 11 C 3.796162 2.988911 5.391495 4.687308 2.891276 12 H 2.155115 4.988512 4.304505 4.977125 4.654514 13 H 1.088392 5.893694 2.487163 4.305716 5.375933 14 H 4.347768 2.859405 5.882871 5.083901 3.167275 15 S 5.106675 2.431821 5.856837 4.192849 1.839449 16 O 4.951651 3.578579 5.546070 4.134756 2.656308 17 O 4.832357 2.840283 6.143523 4.973034 2.650006 18 H 4.831413 1.768511 4.727199 2.413583 1.103519 19 H 4.048994 4.093528 5.901026 5.544804 3.934205 11 12 13 14 15 11 C 0.000000 12 H 2.714698 0.000000 13 H 4.666086 2.480402 0.000000 14 H 1.110411 3.265061 5.197340 0.000000 15 S 2.741763 4.921409 6.134445 3.319956 0.000000 16 O 3.466243 4.995806 5.891350 4.324877 1.458178 17 O 1.435876 3.977181 5.770171 2.029888 1.673634 18 H 3.981049 5.546857 5.900257 4.257320 2.444207 19 H 1.109904 2.436879 4.736002 1.810908 3.491749 16 17 18 19 16 O 0.000000 17 O 2.615534 0.000000 18 H 2.957476 3.636501 0.000000 19 H 3.970570 2.008528 5.000813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450262 0.7993601 0.6675201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8665966653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769557919247E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167153 0.000081135 0.000231335 2 6 -0.000117803 0.000047319 0.000091314 3 6 -0.000050974 -0.000089719 -0.000106929 4 6 0.000023981 -0.000083668 -0.000168479 5 6 -0.000054714 -0.000088033 -0.000084330 6 6 -0.000097363 0.000052108 0.000126708 7 1 -0.000008697 -0.000035858 -0.000016745 8 1 -0.000003250 0.000029266 0.000035677 9 1 -0.000011117 0.000010845 0.000012987 10 6 -0.000036507 -0.000169119 -0.000143040 11 6 0.000084563 -0.000020892 -0.000314159 12 1 -0.000002274 -0.000014226 -0.000011933 13 1 -0.000005324 0.000009127 0.000020055 14 1 -0.000012996 -0.000034290 -0.000169996 15 16 0.000192691 -0.000016945 0.000132114 16 8 0.000272330 0.000354597 -0.000108428 17 8 -0.000050434 0.000093877 0.000473442 18 1 -0.000005194 -0.000003551 -0.000031047 19 1 0.000050235 -0.000121974 0.000031456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473442 RMS 0.000127736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110885283 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 10.88990 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792105 -1.083068 0.029303 2 6 0 -1.567827 -1.395519 0.621972 3 6 0 -0.531977 -0.448410 0.640744 4 6 0 -0.730715 0.816300 0.052889 5 6 0 -1.962836 1.117922 -0.544287 6 6 0 -2.991340 0.174022 -0.552828 7 1 0 0.974163 -0.214167 2.162679 8 1 0 -3.592297 -1.821855 0.014267 9 1 0 -1.413281 -2.378585 1.062602 10 6 0 0.793874 -0.772520 1.225988 11 6 0 0.358020 1.847911 0.065373 12 1 0 -2.118584 2.090422 -1.009970 13 1 0 -3.945211 0.412862 -1.019390 14 1 0 0.383107 2.388342 1.035295 15 16 0 2.072973 -0.290264 -0.003844 16 8 0 1.778320 -1.023848 -1.229216 17 8 0 1.688033 1.334853 -0.104331 18 1 0 0.900928 -1.842227 1.475457 19 1 0 0.255703 2.581902 -0.761068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395614 0.000000 3 C 2.425866 1.403692 0.000000 4 C 2.803120 2.432438 1.408745 0.000000 5 C 2.420960 2.798852 2.430031 1.402040 0.000000 6 C 1.399587 2.422808 2.803659 2.426900 1.396009 7 H 4.414868 3.198607 2.153977 2.901670 4.210474 8 H 1.089193 2.156281 3.412387 3.892301 3.407259 9 H 2.155743 1.088329 2.163385 3.419460 3.887115 10 C 3.793117 2.516067 1.485072 2.494972 3.782472 11 C 4.302932 3.812942 2.529079 1.499907 2.508175 12 H 3.406575 3.888232 3.418749 2.163154 1.089437 13 H 2.160374 3.408263 3.892042 3.412554 2.156998 14 H 4.810892 4.277217 3.006695 2.162646 3.100403 15 S 4.929363 3.855990 2.688172 3.014693 4.308459 16 O 4.740903 3.842101 3.027433 3.365293 4.364923 17 O 5.092723 4.310808 2.943401 2.478701 3.683675 18 H 4.038090 2.650045 2.166261 3.428371 4.587264 19 H 4.831752 4.588893 3.430497 2.180114 2.666861 6 7 8 9 10 6 C 0.000000 7 H 4.821814 0.000000 8 H 2.160155 5.296499 0.000000 9 H 3.408179 3.405109 2.481344 0.000000 10 C 4.288120 1.105285 4.669890 2.734533 0.000000 11 C 3.795036 3.005078 5.392106 4.689909 2.898906 12 H 2.154825 4.994188 4.304277 4.976447 4.656002 13 H 1.088390 5.892280 2.487359 4.305523 5.376409 14 H 4.337309 2.897136 5.879805 5.094247 3.193140 15 S 5.115097 2.430431 5.868679 4.201471 1.838791 16 O 4.964076 3.578715 5.570153 4.156207 2.657127 17 O 4.842026 2.836972 6.153110 4.976897 2.647695 18 H 4.830005 1.768677 4.724887 2.411160 1.103616 19 H 4.047783 4.108830 5.899265 5.542356 3.935755 11 12 13 14 15 11 C 0.000000 12 H 2.710857 0.000000 13 H 4.664105 2.480093 0.000000 14 H 1.110605 3.245047 5.182527 0.000000 15 S 2.741833 4.924339 6.143635 3.333225 0.000000 16 O 3.455461 4.993257 5.904826 4.326392 1.458253 17 O 1.435605 3.985148 5.781075 2.027663 1.673105 18 H 3.987507 5.546217 5.898707 4.284810 2.443484 19 H 1.110052 2.437365 4.734886 1.811248 3.482126 16 17 18 19 16 O 0.000000 17 O 2.614763 0.000000 18 H 2.958855 3.634433 0.000000 19 H 3.941948 2.009479 4.999128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506010 0.7968199 0.6657004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7827081868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000420 -0.000205 -0.000436 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770221357649E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133070 0.000067066 0.000190550 2 6 -0.000093572 0.000041778 0.000072721 3 6 -0.000042508 -0.000076182 -0.000088315 4 6 0.000023360 -0.000061660 -0.000137735 5 6 -0.000048673 -0.000073612 -0.000063045 6 6 -0.000077533 0.000047298 0.000108793 7 1 -0.000007496 -0.000032097 -0.000016502 8 1 -0.000000635 0.000025163 0.000029069 9 1 -0.000008510 0.000009379 0.000010213 10 6 -0.000029632 -0.000143663 -0.000120042 11 6 0.000097440 -0.000009221 -0.000279153 12 1 -0.000002460 -0.000011833 -0.000008932 13 1 -0.000003263 0.000008003 0.000017470 14 1 -0.000005444 -0.000046287 -0.000178051 15 16 0.000155724 -0.000019076 0.000107803 16 8 0.000222277 0.000307139 -0.000081574 17 8 -0.000094199 0.000096796 0.000413363 18 1 -0.000004249 -0.000000443 -0.000027327 19 1 0.000052443 -0.000128548 0.000050694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413363 RMS 0.000111154 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141517939 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15572 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799146 -1.079818 0.038770 2 6 0 -1.572889 -1.394449 0.625883 3 6 0 -0.533087 -0.451223 0.636245 4 6 0 -0.730157 0.812164 0.045503 5 6 0 -1.964308 1.115506 -0.547312 6 6 0 -2.996456 0.175755 -0.547332 7 1 0 0.970821 -0.228215 2.161066 8 1 0 -3.602319 -1.815441 0.031145 9 1 0 -1.419796 -2.376401 1.069550 10 6 0 0.792394 -0.779973 1.219903 11 6 0 0.357484 1.845270 0.050303 12 1 0 -2.118866 2.086865 -1.015833 13 1 0 -3.951737 0.416578 -1.009967 14 1 0 0.369130 2.405226 1.009563 15 16 0 2.076202 -0.290274 -0.001042 16 8 0 1.786334 -1.013040 -1.234069 17 8 0 1.691841 1.335222 -0.089403 18 1 0 0.897980 -1.851545 1.462310 19 1 0 0.262415 2.562170 -0.792057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395492 0.000000 3 C 2.426340 1.403913 0.000000 4 C 2.803632 2.432319 1.408531 0.000000 5 C 2.420722 2.798119 2.429782 1.402345 0.000000 6 C 1.399611 2.422502 2.803951 2.427463 1.395873 7 H 4.409310 3.191763 2.153265 2.907115 4.213772 8 H 1.089168 2.156278 3.412832 3.892792 3.407073 9 H 2.155513 1.088350 2.163403 3.419242 3.886405 10 C 3.792643 2.514957 1.485138 2.496453 3.783556 11 C 4.303554 3.814893 2.531862 1.500098 2.506075 12 H 3.406295 3.887527 3.418471 2.163287 1.089467 13 H 2.160444 3.408041 3.892334 3.413075 2.156949 14 H 4.808944 4.284411 3.018719 2.162335 3.087421 15 S 4.939026 3.863691 2.690805 3.015492 4.312812 16 O 4.759328 3.858662 3.032066 3.361756 4.366882 17 O 5.100766 4.315229 2.944191 2.481505 3.691257 18 H 4.036182 2.648347 2.165927 3.428341 4.586356 19 H 4.829855 4.586254 3.428324 2.179272 2.666651 6 7 8 9 10 6 C 0.000000 7 H 4.820570 0.000000 8 H 2.160225 5.288616 0.000000 9 H 3.407882 3.394283 2.481203 0.000000 10 C 4.288580 1.105469 4.668924 2.732210 0.000000 11 C 3.793858 3.021728 5.392700 4.692556 2.906718 12 H 2.154529 4.999845 4.304043 4.975767 4.657543 13 H 1.088388 5.890907 2.487553 4.305328 5.376880 14 H 4.326850 2.936495 5.877393 5.105664 3.220076 15 S 5.123229 2.429080 5.879862 4.209524 1.838117 16 O 4.975934 3.578820 5.593049 4.176683 2.657859 17 O 4.851205 2.833517 6.161927 4.980120 2.645248 18 H 4.828586 1.768832 4.722524 2.408697 1.103710 19 H 4.046616 4.124199 5.897229 5.539394 3.936849 11 12 13 14 15 11 C 0.000000 12 H 2.706903 0.000000 13 H 4.662051 2.479780 0.000000 14 H 1.110796 3.223928 5.167506 0.000000 15 S 2.741747 4.927392 6.152530 3.346811 0.000000 16 O 3.444003 4.990754 5.917727 4.327459 1.458345 17 O 1.435331 3.993085 5.791487 2.025389 1.672657 18 H 3.994038 5.545595 5.897143 4.313324 2.442780 19 H 1.110204 2.438542 4.733933 1.811589 3.471594 16 17 18 19 16 O 0.000000 17 O 2.614101 0.000000 18 H 2.960190 3.632288 0.000000 19 H 3.911500 2.010567 4.996698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561029 0.7944290 0.6639707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7054444058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000397 -0.000211 -0.000473 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770788968235E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.82D-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 -0.000105619 0.000055169 0.000157339 2 6 -0.000074359 0.000036730 0.000057902 3 6 -0.000035083 -0.000064628 -0.000073001 4 6 0.000023668 -0.000042134 -0.000112823 5 6 -0.000042605 -0.000061568 -0.000046365 6 6 -0.000061474 0.000042992 0.000093366 7 1 -0.000006523 -0.000028757 -0.000016221 8 1 0.000001082 0.000021463 0.000023708 9 1 -0.000006487 0.000008053 0.000008027 10 6 -0.000024065 -0.000122217 -0.000100675 11 6 0.000109461 0.000001537 -0.000248067 12 1 -0.000002455 -0.000009779 -0.000006605 13 1 -0.000001606 0.000006995 0.000015268 14 1 0.000001865 -0.000059397 -0.000187180 15 16 0.000125748 -0.000020355 0.000087691 16 8 0.000180449 0.000268103 -0.000060255 17 8 -0.000133190 0.000101621 0.000361086 18 1 -0.000003447 0.000002038 -0.000024066 19 1 0.000054642 -0.000135864 0.000070873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361086 RMS 0.000098683 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178819701 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.42153 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.805776 -1.076682 0.047849 2 6 0 -1.577641 -1.393415 0.629578 3 6 0 -0.534101 -0.453939 0.631888 4 6 0 -0.729598 0.808151 0.038375 5 6 0 -1.965820 1.113270 -0.549923 6 6 0 -3.001382 0.177527 -0.541801 7 1 0 0.967616 -0.242263 2.159524 8 1 0 -3.611691 -1.809303 0.047187 9 1 0 -1.425867 -2.374318 1.076065 10 6 0 0.790997 -0.787376 1.213944 11 6 0 0.357179 1.842471 0.034580 12 1 0 -2.119341 2.083595 -1.020986 13 1 0 -3.958050 0.420320 -1.000518 14 1 0 0.355466 2.422868 0.981896 15 16 0 2.079301 -0.290333 0.001767 16 8 0 1.793861 -1.002144 -1.238773 17 8 0 1.695283 1.335510 -0.074213 18 1 0 0.895097 -1.860765 1.449264 19 1 0 0.269848 2.540932 -0.824152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395365 0.000000 3 C 2.426812 1.404136 0.000000 4 C 2.804140 2.432199 1.408314 0.000000 5 C 2.420484 2.797388 2.429535 1.402654 0.000000 6 C 1.399638 2.422194 2.804241 2.428022 1.395732 7 H 4.403852 3.185000 2.152588 2.912590 4.217063 8 H 1.089144 2.156270 3.413275 3.893277 3.406884 9 H 2.155281 1.088373 2.163422 3.419020 3.885699 10 C 3.792130 2.513805 1.485212 2.497975 3.784670 11 C 4.304173 3.816872 2.534690 1.500305 2.503937 12 H 3.406017 3.886824 3.418195 2.163420 1.089495 13 H 2.160515 3.407814 3.892622 3.413593 2.156895 14 H 4.807571 4.292441 3.031477 2.162153 3.074067 15 S 4.948176 3.870939 2.693268 3.016277 4.317114 16 O 4.776778 3.874385 3.036332 3.357994 4.368603 17 O 5.108141 4.319073 2.944633 2.484116 3.698563 18 H 4.034255 2.646646 2.165611 3.428317 4.585464 19 H 4.827730 4.583190 3.425732 2.178388 2.666765 6 7 8 9 10 6 C 0.000000 7 H 4.819369 0.000000 8 H 2.160295 5.280875 0.000000 9 H 3.407587 3.383534 2.481060 0.000000 10 C 4.289034 1.105651 4.667904 2.729814 0.000000 11 C 3.792648 3.038772 5.393286 4.695237 2.914651 12 H 2.154231 5.005453 4.303807 4.975090 4.659126 13 H 1.088387 5.889573 2.487743 4.305131 5.377344 14 H 4.316438 2.977324 5.875652 5.118106 3.247953 15 S 5.131052 2.427771 5.890393 4.217026 1.837431 16 O 4.987158 3.578900 5.614730 4.196187 2.658511 17 O 4.859858 2.829921 6.169973 4.982725 2.642674 18 H 4.827165 1.768977 4.720128 2.406218 1.103801 19 H 4.045534 4.139489 5.894923 5.535878 3.937393 11 12 13 14 15 11 C 0.000000 12 H 2.702870 0.000000 13 H 4.659951 2.479467 0.000000 14 H 1.110978 3.201767 5.152338 0.000000 15 S 2.741466 4.930533 6.161105 3.360613 0.000000 16 O 3.431809 4.988223 5.929979 4.327939 1.458454 17 O 1.435050 4.000921 5.801361 2.023073 1.672307 18 H 4.000580 5.544993 5.895576 4.342712 2.442098 19 H 1.110358 2.440517 4.733204 1.811926 3.460105 16 17 18 19 16 O 0.000000 17 O 2.613531 0.000000 18 H 2.961512 3.630077 0.000000 19 H 3.879164 2.011794 4.993425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615290 0.7921903 0.6623382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6353126946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000372 -0.000219 -0.000509 Rot= 1.000000 0.000275 -0.000064 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771279095541E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084627 0.000045822 0.000131422 2 6 -0.000059777 0.000032460 0.000046763 3 6 -0.000028913 -0.000055301 -0.000060861 4 6 0.000024533 -0.000025310 -0.000093600 5 6 -0.000036796 -0.000051791 -0.000033802 6 6 -0.000049092 0.000039229 0.000080661 7 1 -0.000005764 -0.000025960 -0.000015956 8 1 0.000002066 0.000018317 0.000019547 9 1 -0.000005004 0.000006932 0.000006395 10 6 -0.000019739 -0.000105100 -0.000085249 11 6 0.000119972 0.000011018 -0.000221512 12 1 -0.000002311 -0.000008100 -0.000004870 13 1 -0.000000365 0.000006137 0.000013443 14 1 0.000008836 -0.000073108 -0.000196419 15 16 0.000102526 -0.000020831 0.000071730 16 8 0.000147742 0.000237318 -0.000043820 17 8 -0.000167024 0.000107427 0.000316389 18 1 -0.000002805 0.000003926 -0.000021402 19 1 0.000056542 -0.000143085 0.000091141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316389 RMS 0.000090140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.220694679 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 11.68734 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812024 -1.073648 0.056558 2 6 0 -1.582112 -1.392415 0.633085 3 6 0 -0.535028 -0.456566 0.627678 4 6 0 -0.729037 0.804259 0.031508 5 6 0 -1.967352 1.111210 -0.552152 6 6 0 -3.006112 0.179337 -0.536256 7 1 0 0.964541 -0.256299 2.158051 8 1 0 -3.620466 -1.803419 0.062435 9 1 0 -1.431545 -2.372331 1.082195 10 6 0 0.789681 -0.794724 1.208110 11 6 0 0.357124 1.839471 0.018282 12 1 0 -2.119961 2.080608 -1.025480 13 1 0 -3.964136 0.424086 -0.991085 14 1 0 0.342210 2.441060 0.952370 15 16 0 2.082279 -0.290431 0.004585 16 8 0 1.800935 -0.991150 -1.243333 17 8 0 1.698326 1.335727 -0.058835 18 1 0 0.892284 -1.869881 1.436321 19 1 0 0.278008 2.518197 -0.857105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395234 0.000000 3 C 2.427278 1.404360 0.000000 4 C 2.804638 2.432078 1.408097 0.000000 5 C 2.420249 2.796665 2.429295 1.402961 0.000000 6 C 1.399668 2.421887 2.804527 2.428570 1.395588 7 H 4.398497 3.178321 2.151942 2.918077 4.220341 8 H 1.089119 2.156259 3.413714 3.893752 3.406695 9 H 2.155048 1.088396 2.163442 3.418798 3.885002 10 C 3.791589 2.512626 1.485296 2.499529 3.785807 11 C 4.304791 3.818861 2.537535 1.500528 2.501788 12 H 3.405743 3.886129 3.417923 2.163552 1.089523 13 H 2.160584 3.407586 3.892907 3.414102 2.156838 14 H 4.806750 4.301219 3.044866 2.162100 3.060419 15 S 4.956847 3.877775 2.695579 3.017047 4.321350 16 O 4.793320 3.889340 3.040261 3.354024 4.370084 17 O 5.114847 4.322358 2.944738 2.486506 3.705531 18 H 4.032323 2.644957 2.165314 3.428295 4.584588 19 H 4.825394 4.579694 3.422693 2.177466 2.667255 6 7 8 9 10 6 C 0.000000 7 H 4.818211 0.000000 8 H 2.160366 5.273280 0.000000 9 H 3.407294 3.372875 2.480916 0.000000 10 C 4.289482 1.105832 4.666844 2.727369 0.000000 11 C 3.791426 3.056112 5.393869 4.697927 2.922632 12 H 2.153935 5.011003 4.303573 4.974421 4.660737 13 H 1.088385 5.888280 2.487929 4.304934 5.377800 14 H 4.306119 3.019389 5.874555 5.131451 3.276573 15 S 5.138572 2.426504 5.900321 4.224040 1.836735 16 O 4.997770 3.578963 5.635282 4.214816 2.659096 17 O 4.867947 2.826228 6.177256 4.984750 2.640001 18 H 4.825749 1.769113 4.717721 2.403756 1.103889 19 H 4.044584 4.154554 5.892370 5.531791 3.937304 11 12 13 14 15 11 C 0.000000 12 H 2.698802 0.000000 13 H 4.657834 2.479159 0.000000 14 H 1.111149 3.178695 5.137102 0.000000 15 S 2.740954 4.933729 6.169362 3.374489 0.000000 16 O 3.418871 4.985638 5.941597 4.327708 1.458582 17 O 1.434757 4.008562 5.810650 2.020729 1.672074 18 H 4.007059 5.544407 5.894014 4.372757 2.441438 19 H 1.110509 2.443377 4.732762 1.812255 3.447651 16 17 18 19 16 O 0.000000 17 O 2.613029 0.000000 18 H 2.962830 3.627825 0.000000 19 H 3.844996 2.013150 4.989225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668850 0.7900957 0.6608021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5722906624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771709456068E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069402 0.000038972 0.000112220 2 6 -0.000049327 0.000029050 0.000038788 3 6 -0.000024037 -0.000048154 -0.000051764 4 6 0.000025665 -0.000011400 -0.000079640 5 6 -0.000031734 -0.000044089 -0.000024618 6 6 -0.000040135 0.000036275 0.000070879 7 1 -0.000005214 -0.000023790 -0.000015796 8 1 0.000002511 0.000015793 0.000016473 9 1 -0.000003981 0.000006038 0.000005230 10 6 -0.000016535 -0.000092325 -0.000073741 11 6 0.000128410 0.000018830 -0.000200191 12 1 -0.000002099 -0.000006778 -0.000003615 13 1 0.000000483 0.000005462 0.000012019 14 1 0.000015327 -0.000086703 -0.000204756 15 16 0.000085533 -0.000020618 0.000059922 16 8 0.000124143 0.000214248 -0.000031505 17 8 -0.000195169 0.000113217 0.000279056 18 1 -0.000002326 0.000005329 -0.000019387 19 1 0.000057887 -0.000149357 0.000110426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279056 RMS 0.000084928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.263191342 at pt 272 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95316 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.817943 -1.070690 0.064938 2 6 0 -1.586347 -1.391442 0.636428 3 6 0 -0.535887 -0.459123 0.623601 4 6 0 -0.728484 0.800475 0.024892 5 6 0 -1.968890 1.109326 -0.554032 6 6 0 -3.010665 0.181198 -0.530703 7 1 0 0.961573 -0.270351 2.156631 8 1 0 -3.628730 -1.797743 0.076977 9 1 0 -1.436901 -2.370430 1.087987 10 6 0 0.788435 -0.802027 1.202374 11 6 0 0.357322 1.836227 0.001508 12 1 0 -2.120688 2.077892 -1.029376 13 1 0 -3.970006 0.427894 -0.981683 14 1 0 0.329448 2.459546 0.921127 15 16 0 2.085156 -0.290548 0.007417 16 8 0 1.807661 -0.980065 -1.247749 17 8 0 1.700931 1.335883 -0.043368 18 1 0 0.889543 -1.878907 1.423433 19 1 0 0.286865 2.494028 -0.890616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395103 0.000000 3 C 2.427736 1.404582 0.000000 4 C 2.805121 2.431955 1.407883 0.000000 5 C 2.420017 2.795956 2.429063 1.403264 0.000000 6 C 1.399698 2.421585 2.804809 2.429103 1.395442 7 H 4.393230 3.171713 2.151325 2.923572 4.223602 8 H 1.089094 2.156245 3.414144 3.894211 3.406507 9 H 2.154815 1.088420 2.163464 3.418577 3.884319 10 C 3.791029 2.511433 1.485392 2.501104 3.786961 11 C 4.305403 3.820840 2.540364 1.500767 2.499654 12 H 3.405475 3.885448 3.417657 2.163680 1.089549 13 H 2.160652 3.407359 3.893188 3.414597 2.156780 14 H 4.806422 4.310618 3.058750 2.162168 3.046563 15 S 4.965110 3.884271 2.697771 3.017815 4.325525 16 O 4.809113 3.903671 3.043936 3.349921 4.371399 17 O 5.120893 4.325115 2.944528 2.488649 3.712100 18 H 4.030406 2.643299 2.165033 3.428267 4.583725 19 H 4.822876 4.575770 3.419193 2.176514 2.668168 6 7 8 9 10 6 C 0.000000 7 H 4.817088 0.000000 8 H 2.160437 5.265812 0.000000 9 H 3.407007 3.362293 2.480771 0.000000 10 C 4.289924 1.106012 4.665760 2.724902 0.000000 11 C 3.790211 3.073653 5.394445 4.700599 2.930584 12 H 2.153644 5.016495 4.303343 4.973768 4.662365 13 H 1.088383 5.887022 2.488110 4.304738 5.378249 14 H 4.295932 3.062415 5.874034 5.145532 3.305696 15 S 5.145824 2.425277 5.909735 4.230654 1.836034 16 O 5.007889 3.579017 5.654895 4.232725 2.659628 17 O 4.875441 2.822522 6.183800 4.986252 2.637268 18 H 4.824344 1.769243 4.715328 2.401346 1.103975 19 H 4.043813 4.169261 5.889603 5.527133 3.936517 11 12 13 14 15 11 C 0.000000 12 H 2.694746 0.000000 13 H 4.655730 2.478859 0.000000 14 H 1.111306 3.154883 5.121874 0.000000 15 S 2.740186 4.936961 6.177335 3.388273 0.000000 16 O 3.405235 4.983043 5.952695 4.326668 1.458725 17 O 1.434449 4.015914 5.819313 2.018374 1.671971 18 H 4.013396 5.543828 5.892463 4.403203 2.440795 19 H 1.110655 2.447189 4.732668 1.812571 3.434266 16 17 18 19 16 O 0.000000 17 O 2.612574 0.000000 18 H 2.964131 3.625566 0.000000 19 H 3.809159 2.014625 4.984036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721873 0.7881274 0.6593524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5158003012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000321 -0.000240 -0.000570 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772096486315E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059006 0.000034344 0.000098865 2 6 -0.000042345 0.000026469 0.000033285 3 6 -0.000020374 -0.000043019 -0.000045438 4 6 0.000026774 -0.000000420 -0.000070358 5 6 -0.000027731 -0.000038167 -0.000017943 6 6 -0.000034204 0.000034320 0.000064066 7 1 -0.000004863 -0.000022281 -0.000015824 8 1 0.000002598 0.000013880 0.000014326 9 1 -0.000003324 0.000005349 0.000004428 10 6 -0.000014282 -0.000083605 -0.000065850 11 6 0.000134504 0.000024665 -0.000184625 12 1 -0.000001879 -0.000005765 -0.000002719 13 1 0.000001007 0.000004982 0.000011012 14 1 0.000021195 -0.000099483 -0.000211422 15 16 0.000073966 -0.000019877 0.000052180 16 8 0.000108839 0.000198114 -0.000022531 17 8 -0.000217395 0.000118168 0.000248804 18 1 -0.000001999 0.000006382 -0.000018016 19 1 0.000058518 -0.000154055 0.000127760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248804 RMS 0.000082184 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.301643355 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 12.21898 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001394 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556853 -1.162587 -0.211510 2 6 0 -1.470423 -1.393542 0.560603 3 6 0 -0.531365 -0.326155 0.904110 4 6 0 -0.805738 1.011767 0.374822 5 6 0 -1.979619 1.183400 -0.479269 6 6 0 -2.820092 0.158870 -0.748202 7 1 0 1.205187 0.140428 2.102487 8 1 0 -3.261364 -1.957066 -0.457894 9 1 0 -1.257145 -2.385431 0.958180 10 6 0 0.625246 -0.611255 1.579931 11 6 0 0.071205 2.039928 0.556697 12 1 0 -2.153344 2.181501 -0.882579 13 1 0 -3.702655 0.287077 -1.371218 14 1 0 0.847796 2.050910 1.313648 15 16 0 2.028511 -0.271150 -0.276290 16 8 0 1.777099 -1.375268 -1.140179 17 8 0 1.741631 1.136340 -0.436467 18 1 0 0.860083 -1.617046 1.903997 19 1 0 -0.005951 2.972281 0.011101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352712 0.000000 3 C 2.459030 1.462581 0.000000 4 C 2.852719 2.502366 1.464739 0.000000 5 C 2.430751 2.825110 2.507973 1.461823 0.000000 6 C 1.450373 2.438147 2.864202 2.458910 1.352177 7 H 4.604930 3.448096 2.160885 2.790677 4.230395 8 H 1.090063 2.135969 3.459454 3.941762 3.392029 9 H 2.133721 1.089678 2.184102 3.476354 3.914689 10 C 3.693100 2.458217 1.369587 2.476733 3.774442 11 C 4.213423 3.763688 2.466198 1.363533 2.452089 12 H 3.434542 3.915366 3.480145 2.182974 1.090433 13 H 2.181584 3.396950 3.950980 3.459185 2.137246 14 H 4.923850 4.219652 2.778532 2.166884 3.458525 15 S 4.671662 3.768647 2.819457 3.178489 4.268726 16 O 4.437432 3.665978 3.257110 3.829388 4.593094 17 O 4.879819 4.208532 3.017043 2.676340 3.721793 18 H 4.044423 2.699244 2.145298 3.467563 4.646112 19 H 4.863517 4.637569 3.457341 2.148387 2.708491 6 7 8 9 10 6 C 0.000000 7 H 4.932508 0.000000 8 H 2.180868 5.559237 0.000000 9 H 3.439188 3.708435 2.491115 0.000000 10 C 4.228907 1.083709 4.590172 2.660390 0.000000 11 C 3.687917 2.698793 5.302016 4.637835 2.895297 12 H 2.133928 4.935213 4.305323 5.004842 4.645860 13 H 1.087889 6.014570 2.462738 4.306845 5.314792 14 H 4.613506 2.097602 6.007281 4.923236 2.684689 15 S 4.890457 2.550655 5.555004 4.097516 2.351676 16 O 4.862241 3.624818 5.117628 3.824942 3.051144 17 O 4.675675 2.779550 5.882140 4.831208 2.892449 18 H 4.871522 1.802002 4.762402 2.442876 1.082489 19 H 4.051075 3.722921 5.925887 5.582789 3.962496 11 12 13 14 15 11 C 0.000000 12 H 2.653333 0.000000 13 H 4.585996 2.495591 0.000000 14 H 1.084523 3.721197 5.570118 0.000000 15 S 3.141019 4.885796 5.861463 3.051877 0.000000 16 O 4.177682 5.307104 5.731010 4.315503 1.424285 17 O 2.143168 4.057365 5.588851 2.167552 1.445332 18 H 3.976306 5.592380 5.930539 3.715180 2.816081 19 H 1.083010 2.456683 4.773547 1.809541 3.839463 16 17 18 19 16 O 0.000000 17 O 2.608571 0.000000 18 H 3.188476 3.719681 0.000000 19 H 4.837964 2.573916 5.039345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486938 0.8073955 0.6868138 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6992050486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= 0.012945 0.005893 0.008297 Rot= 0.999984 -0.005552 -0.000728 0.000336 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553381493489E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050267 -0.000012569 -0.000110846 2 6 0.000062714 -0.000032930 0.000015181 3 6 -0.000348819 0.000120116 0.000077837 4 6 -0.000477106 -0.000015842 0.000174741 5 6 -0.000111481 0.000092763 0.000050121 6 6 -0.000067321 -0.000149053 -0.000079706 7 1 -0.000071456 -0.000055975 -0.000007579 8 1 0.000004585 -0.000005075 -0.000013040 9 1 0.000002522 -0.000007972 -0.000011549 10 6 -0.000617279 0.000093843 0.001211732 11 6 -0.000842550 0.000836932 0.000954230 12 1 -0.000020114 -0.000000835 -0.000010554 13 1 0.000004324 -0.000016153 -0.000018162 14 1 -0.000152119 0.000058825 -0.000105644 15 16 0.001134737 -0.000583844 -0.001525606 16 8 0.000205214 -0.000366375 -0.000118916 17 8 0.001654202 -0.000069192 -0.000833447 18 1 -0.000088086 0.000015281 0.000132499 19 1 -0.000221700 0.000098055 0.000218706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654202 RMS 0.000466764 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 = 0.000003966 at pt 19 Maximum DWI gradient std dev = 0.083766423 at pt 23 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556502 -1.163834 -0.212187 2 6 0 -1.471062 -1.394315 0.559850 3 6 0 -0.532378 -0.325838 0.907264 4 6 0 -0.808378 1.015289 0.377438 5 6 0 -1.982691 1.183753 -0.479386 6 6 0 -2.820537 0.158609 -0.749353 7 1 0 1.204645 0.142949 2.101616 8 1 0 -3.260681 -1.958145 -0.459855 9 1 0 -1.256838 -2.386269 0.956920 10 6 0 0.613934 -0.610009 1.593845 11 6 0 0.055410 2.048374 0.568274 12 1 0 -2.156667 2.181655 -0.883199 13 1 0 -3.702392 0.284864 -1.373883 14 1 0 0.847878 2.052403 1.307990 15 16 0 2.033633 -0.272395 -0.283550 16 8 0 1.779041 -1.378672 -1.141366 17 8 0 1.757746 1.132497 -0.443797 18 1 0 0.850213 -1.614778 1.919300 19 1 0 -0.031051 2.986346 0.034201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351792 0.000000 3 C 2.460180 1.464058 0.000000 4 C 2.855201 2.505717 1.468166 0.000000 5 C 2.431424 2.826342 2.510990 1.463400 0.000000 6 C 1.451592 2.438579 2.866137 2.460151 1.351217 7 H 4.605170 3.449584 2.159511 2.790345 4.231306 8 H 1.090016 2.135518 3.460791 3.944129 3.391926 9 H 2.133140 1.089738 2.184647 3.479585 3.915979 10 C 3.690547 2.455909 1.366081 2.478752 3.776020 11 C 4.213015 3.765939 2.469270 1.360079 2.449290 12 H 3.435465 3.916632 3.483043 2.183460 1.090477 13 H 2.182047 3.396734 3.952920 3.460631 2.136703 14 H 4.923913 4.221026 2.778798 2.164420 3.458524 15 S 4.676441 3.775304 2.829366 3.189368 4.276632 16 O 4.439197 3.668454 3.263128 3.838301 4.599442 17 O 4.892802 4.221052 3.032618 2.696879 3.740957 18 H 4.043797 2.699079 2.144094 3.470664 4.648743 19 H 4.864422 4.641134 3.461810 2.146419 2.705921 6 7 8 9 10 6 C 0.000000 7 H 4.932581 0.000000 8 H 2.181326 5.560113 0.000000 9 H 3.439902 3.710279 2.491170 0.000000 10 C 4.228113 1.083382 4.587787 2.657171 0.000000 11 C 3.684892 2.702318 5.301481 4.641024 2.903575 12 H 2.133390 4.935976 4.305346 5.006162 4.648157 13 H 1.087955 6.014835 2.462041 4.306777 5.314027 14 H 4.612633 2.098365 6.007497 4.924925 2.687913 15 S 4.895479 2.559052 5.559010 4.102978 2.377844 16 O 4.865494 3.627973 5.118500 3.825522 3.070781 17 O 4.690682 2.786440 5.893804 4.840603 2.914895 18 H 4.872475 1.802350 4.762113 2.441523 1.082270 19 H 4.048615 3.726399 5.926431 5.587392 3.972690 11 12 13 14 15 11 C 0.000000 12 H 2.649118 0.000000 13 H 4.582906 2.495567 0.000000 14 H 1.084067 3.720928 5.569703 0.000000 15 S 3.166219 4.892909 5.865267 3.056747 0.000000 16 O 4.199812 5.313415 5.733021 4.317254 1.422854 17 O 2.181987 4.076326 5.603271 2.177807 1.440664 18 H 3.984428 5.595375 5.931265 3.717784 2.838137 19 H 1.082820 2.450998 4.770686 1.807569 3.870824 16 17 18 19 16 O 0.000000 17 O 2.606343 0.000000 18 H 3.207201 3.735687 0.000000 19 H 4.869474 2.620121 5.049808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395671 0.8037739 0.6844964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3066188884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000393 0.000185 0.000272 Rot= 1.000000 -0.000032 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585016720061E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010172 -0.000095405 -0.000142193 2 6 -0.000000087 -0.000062365 -0.000035045 3 6 -0.000346043 0.000139603 0.000270623 4 6 -0.000532670 0.000216186 0.000314980 5 6 -0.000306911 0.000087600 0.000049446 6 6 -0.000084522 -0.000130987 -0.000137468 7 1 -0.000063471 -0.000022959 0.000003929 8 1 0.000008906 -0.000010985 -0.000022823 9 1 0.000003682 -0.000008993 -0.000014495 10 6 -0.001193899 0.000186803 0.001781261 11 6 -0.001665690 0.001155803 0.001447695 12 1 -0.000035964 0.000000304 -0.000007721 13 1 0.000005580 -0.000024849 -0.000028660 14 1 -0.000112200 0.000059330 -0.000098755 15 16 0.001768054 -0.000642515 -0.002441740 16 8 0.000329460 -0.000592399 -0.000201125 17 8 0.002649685 -0.000392879 -0.001228455 18 1 -0.000125750 0.000025289 0.000191417 19 1 -0.000287987 0.000113417 0.000299127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649685 RMS 0.000732951 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 = 0.000001795 at pt 14 Maximum DWI gradient std dev = 0.040116877 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 0.53153 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556164 -1.165078 -0.213069 2 6 0 -1.471697 -1.394920 0.559180 3 6 0 -0.533802 -0.325245 0.910401 4 6 0 -0.811437 1.018626 0.380211 5 6 0 -1.985952 1.184123 -0.479215 6 6 0 -2.821083 0.158174 -0.750553 7 1 0 1.203051 0.145633 2.101887 8 1 0 -3.259717 -1.959430 -0.462175 9 1 0 -1.256431 -2.386946 0.955650 10 6 0 0.602764 -0.608343 1.607669 11 6 0 0.040084 2.056517 0.579766 12 1 0 -2.160323 2.181810 -0.883484 13 1 0 -3.702070 0.282539 -1.376789 14 1 0 0.846766 2.054655 1.303436 15 16 0 2.038960 -0.273832 -0.290985 16 8 0 1.781053 -1.382360 -1.142666 17 8 0 1.773965 1.129098 -0.450926 18 1 0 0.839564 -1.612012 1.935479 19 1 0 -0.056324 3.000026 0.057660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351024 0.000000 3 C 2.461189 1.465335 0.000000 4 C 2.857379 2.508620 1.471113 0.000000 5 C 2.432020 2.827399 2.513556 1.464748 0.000000 6 C 1.452606 2.438922 2.867771 2.461235 1.350422 7 H 4.605288 3.450728 2.158246 2.790062 4.232055 8 H 1.089971 2.135147 3.461956 3.946202 3.391858 9 H 2.132645 1.089791 2.185143 3.482394 3.917087 10 C 3.688342 2.453858 1.363125 2.480654 3.777495 11 C 4.212809 3.768066 2.472136 1.357250 2.446903 12 H 3.436249 3.917714 3.485530 2.183899 1.090513 13 H 2.182416 3.396529 3.954562 3.461883 2.136248 14 H 4.924063 4.222411 2.779275 2.162253 3.458318 15 S 4.681406 3.782107 2.839908 3.200893 4.284972 16 O 4.441038 3.671079 3.269729 3.847713 4.606227 17 O 4.906102 4.233828 3.048625 2.717958 3.760426 18 H 4.043140 2.698751 2.143056 3.473460 4.651093 19 H 4.865242 4.644389 3.465916 2.144803 2.703553 6 7 8 9 10 6 C 0.000000 7 H 4.932567 0.000000 8 H 2.181699 5.560756 0.000000 9 H 3.440479 3.711720 2.491215 0.000000 10 C 4.227468 1.083086 4.585679 2.654272 0.000000 11 C 3.682354 2.705701 5.301147 4.643985 2.911129 12 H 2.132927 4.936673 4.305351 5.007291 4.650317 13 H 1.088015 6.014993 2.461427 4.306689 5.313404 14 H 4.611792 2.099721 6.007784 4.926684 2.691404 15 S 4.900801 2.569150 5.562961 4.108400 2.404047 16 O 4.868948 3.632626 5.119125 3.826020 3.090600 17 O 4.706053 2.794637 5.905683 4.850188 2.937384 18 H 4.873260 1.802535 4.761675 2.440037 1.082075 19 H 4.046383 3.729939 5.926901 5.591610 3.982116 11 12 13 14 15 11 C 0.000000 12 H 2.645485 0.000000 13 H 4.580264 2.495509 0.000000 14 H 1.083715 3.720399 5.569193 0.000000 15 S 3.191275 4.900531 5.869237 3.063554 0.000000 16 O 4.221803 5.320237 5.735097 4.320808 1.421517 17 O 2.220084 4.095599 5.617904 2.189552 1.436669 18 H 3.991896 5.598122 5.931853 3.720750 2.861192 19 H 1.082635 2.445820 4.768002 1.805894 3.902552 16 17 18 19 16 O 0.000000 17 O 2.604991 0.000000 18 H 3.227091 3.752562 0.000000 19 H 4.901229 2.666269 5.059616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304403 0.8000506 0.6821046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9067755018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627575504052E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008446 -0.000141071 -0.000188271 2 6 -0.000032639 -0.000057475 -0.000051872 3 6 -0.000399995 0.000183163 0.000372257 4 6 -0.000631807 0.000320895 0.000415082 5 6 -0.000443324 0.000090475 0.000093816 6 6 -0.000110446 -0.000149125 -0.000176995 7 1 -0.000070877 -0.000003491 0.000018795 8 1 0.000014692 -0.000016813 -0.000032540 9 1 0.000006069 -0.000007888 -0.000017284 10 6 -0.001491184 0.000302994 0.002084800 11 6 -0.002029904 0.001286190 0.001704241 12 1 -0.000049203 0.000001031 -0.000002069 13 1 0.000006861 -0.000031044 -0.000037403 14 1 -0.000110516 0.000065079 -0.000081928 15 16 0.002188432 -0.000767644 -0.003003545 16 8 0.000410733 -0.000772189 -0.000266933 17 8 0.003220625 -0.000469606 -0.001406390 18 1 -0.000153021 0.000040088 0.000229763 19 1 -0.000332941 0.000126433 0.000346475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220625 RMS 0.000887104 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 = 0.000001226 at pt 14 Maximum DWI gradient std dev = 0.022633692 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79731 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555813 -1.166353 -0.214205 2 6 0 -1.472337 -1.395346 0.558584 3 6 0 -0.535672 -0.324343 0.913553 4 6 0 -0.814986 1.021826 0.383183 5 6 0 -1.989520 1.184526 -0.478673 6 6 0 -2.821763 0.157552 -0.751809 7 1 0 1.200400 0.148739 2.103177 8 1 0 -3.258392 -1.960988 -0.464964 9 1 0 -1.255887 -2.387443 0.954354 10 6 0 0.591741 -0.606105 1.621320 11 6 0 0.025291 2.064256 0.591121 12 1 0 -2.164504 2.182012 -0.883250 13 1 0 -3.701722 0.280070 -1.379947 14 1 0 0.844434 2.057460 1.300149 15 16 0 2.044500 -0.275478 -0.298614 16 8 0 1.783154 -1.386361 -1.144090 17 8 0 1.790359 1.126122 -0.457758 18 1 0 0.828335 -1.608562 1.952366 19 1 0 -0.081500 3.013166 0.081292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350393 0.000000 3 C 2.462070 1.466422 0.000000 4 C 2.859279 2.511095 1.473594 0.000000 5 C 2.432543 2.828272 2.515681 1.465877 0.000000 6 C 1.453434 2.439174 2.869122 2.462180 1.349781 7 H 4.605309 3.451593 2.157073 2.789703 4.232541 8 H 1.089928 2.134852 3.462964 3.948008 3.391826 9 H 2.132229 1.089836 2.185579 3.484788 3.918004 10 C 3.686479 2.452087 1.360656 2.482343 3.778788 11 C 4.212776 3.769986 2.474680 1.354977 2.444963 12 H 3.436901 3.918606 3.487607 2.184280 1.090541 13 H 2.182705 3.396333 3.955923 3.462957 2.135877 14 H 4.924218 4.223650 2.779772 2.160334 3.457965 15 S 4.686541 3.789069 2.851145 3.213178 4.293874 16 O 4.442940 3.673881 3.277000 3.857753 4.613601 17 O 4.919754 4.246875 3.065088 2.739687 3.780389 18 H 4.042529 2.698367 2.142165 3.475886 4.653128 19 H 4.865996 4.647280 3.469567 2.143495 2.701485 6 7 8 9 10 6 C 0.000000 7 H 4.932425 0.000000 8 H 2.182003 5.561216 0.000000 9 H 3.440924 3.712864 2.491256 0.000000 10 C 4.226928 1.082794 4.583864 2.651742 0.000000 11 C 3.680312 2.708579 5.300988 4.646609 2.917705 12 H 2.132535 4.937158 4.305346 5.008223 4.652242 13 H 1.088070 6.014998 2.460909 4.306588 5.312883 14 H 4.610985 2.101138 6.008056 4.928294 2.694733 15 S 4.906467 2.580904 5.566802 4.113743 2.430220 16 O 4.872659 3.638802 5.119433 3.826408 3.110587 17 O 4.721892 2.803875 5.917786 4.859920 2.959706 18 H 4.873903 1.802578 4.761200 2.438578 1.081891 19 H 4.044456 3.733126 5.927330 5.595355 3.990496 11 12 13 14 15 11 C 0.000000 12 H 2.642506 0.000000 13 H 4.578106 2.495422 0.000000 14 H 1.083404 3.719739 5.568624 0.000000 15 S 3.216083 4.908847 5.873413 3.072263 0.000000 16 O 4.243559 5.327788 5.737288 4.326130 1.420280 17 O 2.257368 4.115445 5.632867 2.202816 1.433317 18 H 3.998432 5.600559 5.932340 3.723623 2.884976 19 H 1.082479 2.441324 4.765610 1.804534 3.934385 16 17 18 19 16 O 0.000000 17 O 2.604549 0.000000 18 H 3.247937 3.769972 0.000000 19 H 4.932984 2.712078 5.068440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213783 0.7962177 0.6796296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5007609797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675673492100E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026041 -0.000170657 -0.000232875 2 6 -0.000053633 -0.000038334 -0.000055749 3 6 -0.000451100 0.000226179 0.000433808 4 6 -0.000711238 0.000375463 0.000482549 5 6 -0.000546785 0.000091791 0.000148985 6 6 -0.000134103 -0.000166359 -0.000199930 7 1 -0.000078474 0.000013641 0.000033457 8 1 0.000020924 -0.000021738 -0.000041160 9 1 0.000008284 -0.000005486 -0.000018293 10 6 -0.001621556 0.000414525 0.002182697 11 6 -0.002163019 0.001291419 0.001794169 12 1 -0.000060273 0.000002071 0.000005992 13 1 0.000007350 -0.000034788 -0.000042817 14 1 -0.000110164 0.000068543 -0.000058735 15 16 0.002421182 -0.000856337 -0.003291602 16 8 0.000459037 -0.000884331 -0.000313363 17 8 0.003499779 -0.000481769 -0.001437303 18 1 -0.000167008 0.000053526 0.000247662 19 1 -0.000345245 0.000122644 0.000362509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499779 RMS 0.000959009 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 = 0.000000840 at pt 33 Maximum DWI gradient std dev = 0.015901119 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06311 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555412 -1.167677 -0.215608 2 6 0 -1.472987 -1.395603 0.558057 3 6 0 -0.537965 -0.323140 0.916768 4 6 0 -0.819022 1.024939 0.386367 5 6 0 -1.993439 1.184972 -0.477758 6 6 0 -2.822584 0.156768 -0.753113 7 1 0 1.196811 0.152348 2.105326 8 1 0 -3.256665 -1.962824 -0.468265 9 1 0 -1.255215 -2.387757 0.953066 10 6 0 0.580871 -0.603288 1.634720 11 6 0 0.010970 2.071582 0.602308 12 1 0 -2.169284 2.182294 -0.882420 13 1 0 -3.701390 0.277463 -1.383300 14 1 0 0.841008 2.060657 1.298083 15 16 0 2.050234 -0.277313 -0.306396 16 8 0 1.785347 -1.390610 -1.145643 17 8 0 1.806953 1.123442 -0.464279 18 1 0 0.816763 -1.604432 1.969656 19 1 0 -0.106210 3.025588 0.104717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349871 0.000000 3 C 2.462846 1.467351 0.000000 4 C 2.860942 2.513200 1.475681 0.000000 5 C 2.433000 2.828984 2.517440 1.466826 0.000000 6 C 1.454114 2.439352 2.870243 2.463006 1.349261 7 H 4.605256 3.452248 2.155970 2.789233 4.232769 8 H 1.089886 2.134615 3.463843 3.949586 3.391821 9 H 2.131879 1.089874 2.185958 3.486819 3.918753 10 C 3.684904 2.450572 1.358578 2.483789 3.779882 11 C 4.212850 3.771666 2.476874 1.353137 2.443415 12 H 3.437447 3.919331 3.489338 2.184605 1.090562 13 H 2.182933 3.396145 3.957056 3.463883 2.135574 14 H 4.924334 4.224683 2.780190 2.158619 3.457532 15 S 4.691797 3.796174 2.863041 3.226207 4.303363 16 O 4.444867 3.676868 3.284936 3.868420 4.621571 17 O 4.933689 4.260138 3.081969 2.762073 3.800914 18 H 4.041992 2.697995 2.141395 3.477958 4.654873 19 H 4.866690 4.649789 3.472725 2.142435 2.699774 6 7 8 9 10 6 C 0.000000 7 H 4.932163 0.000000 8 H 2.182255 5.561544 0.000000 9 H 3.441265 3.713795 2.491295 0.000000 10 C 4.226457 1.082514 4.582310 2.649565 0.000000 11 C 3.678683 2.710856 5.300943 4.648867 2.923284 12 H 2.132200 4.937399 4.305337 5.008982 4.653904 13 H 1.088119 6.014860 2.460479 4.306481 5.312432 14 H 4.610218 2.102351 6.008270 4.929663 2.697702 15 S 4.912468 2.594098 5.570487 4.119006 2.456261 16 O 4.876627 3.646353 5.119390 3.826734 3.130664 17 O 4.738196 2.813924 5.930033 4.869729 2.981723 18 H 4.874438 1.802531 4.760748 2.437242 1.081719 19 H 4.042857 3.735748 5.927726 5.598591 3.997716 11 12 13 14 15 11 C 0.000000 12 H 2.640111 0.000000 13 H 4.576366 2.495318 0.000000 14 H 1.083136 3.719039 5.568032 0.000000 15 S 3.240625 4.917907 5.877812 3.082643 0.000000 16 O 4.265035 5.336107 5.739619 4.332992 1.419130 17 O 2.293934 4.135998 5.648197 2.217508 1.430464 18 H 4.004001 5.602688 5.932752 3.726188 2.909142 19 H 1.082339 2.437593 4.763582 1.803452 3.965908 16 17 18 19 16 O 0.000000 17 O 2.604838 0.000000 18 H 3.269398 3.787587 0.000000 19 H 4.964292 2.757192 5.076117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124501 0.7922866 0.6770788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0911715463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725683926947E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044177 -0.000188818 -0.000272952 2 6 -0.000065958 -0.000014243 -0.000051672 3 6 -0.000495247 0.000264148 0.000468747 4 6 -0.000771668 0.000397487 0.000524971 5 6 -0.000623728 0.000093279 0.000204764 6 6 -0.000154734 -0.000179546 -0.000209620 7 1 -0.000084651 0.000028004 0.000045415 8 1 0.000027111 -0.000025607 -0.000048545 9 1 0.000010088 -0.000002649 -0.000017991 10 6 -0.001639410 0.000510020 0.002146460 11 6 -0.002151362 0.001223901 0.001776066 12 1 -0.000069492 0.000003381 0.000015034 13 1 0.000006982 -0.000036675 -0.000045264 14 1 -0.000110645 0.000069306 -0.000034873 15 16 0.002517874 -0.000914270 -0.003379339 16 8 0.000483053 -0.000937877 -0.000345581 17 8 0.003583212 -0.000465641 -0.001380381 18 1 -0.000170050 0.000064433 0.000249718 19 1 -0.000335553 0.000111367 0.000355045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583212 RMS 0.000975451 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= -0.0002786886 Current lowest Hessian eigenvalue = 0.0000109280 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000565 at pt 67 Maximum DWI gradient std dev = 0.012458349 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.32892 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554927 -1.169062 -0.217290 2 6 0 -1.473649 -1.395701 0.557601 3 6 0 -0.540669 -0.321644 0.920088 4 6 0 -0.823549 1.028006 0.389775 5 6 0 -1.997751 1.185471 -0.476464 6 6 0 -2.823555 0.155843 -0.754454 7 1 0 1.192384 0.156515 2.108193 8 1 0 -3.254493 -1.964947 -0.472122 9 1 0 -1.254423 -2.387889 0.951809 10 6 0 0.570169 -0.599896 1.647804 11 6 0 -0.002925 2.078502 0.613288 12 1 0 -2.174738 2.182689 -0.880927 13 1 0 -3.701119 0.274723 -1.386790 14 1 0 0.836585 2.064126 1.297179 15 16 0 2.056146 -0.279331 -0.314288 16 8 0 1.787632 -1.395046 -1.147337 17 8 0 1.823769 1.120957 -0.470486 18 1 0 0.805071 -1.599641 1.987064 19 1 0 -0.130171 3.037195 0.127599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349438 0.000000 3 C 2.463531 1.468144 0.000000 4 C 2.862396 2.514985 1.477432 0.000000 5 C 2.433402 2.829562 2.518896 1.467622 0.000000 6 C 1.454676 2.439472 2.871177 2.463728 1.348839 7 H 4.605146 3.452744 2.154926 2.788627 4.232749 8 H 1.089846 2.134427 3.464612 3.950965 3.391837 9 H 2.131582 1.089908 2.186281 3.488535 3.919363 10 C 3.683579 2.449294 1.356818 2.484985 3.780775 11 C 4.212986 3.773091 2.478708 1.351638 2.442211 12 H 3.437906 3.919919 3.490776 2.184878 1.090577 13 H 2.183117 3.395967 3.958002 3.464683 2.135326 14 H 4.924376 4.225465 2.780454 2.157075 3.457066 15 S 4.697129 3.803409 2.875573 3.239980 4.313470 16 O 4.446783 3.680050 3.293542 3.879711 4.630147 17 O 4.947856 4.273581 3.099251 2.785135 3.822069 18 H 4.041555 2.697688 2.140732 3.479693 4.656354 19 H 4.867339 4.651924 3.475391 2.141576 2.698449 6 7 8 9 10 6 C 0.000000 7 H 4.931787 0.000000 8 H 2.182469 5.561776 0.000000 9 H 3.441524 3.714578 2.491333 0.000000 10 C 4.226033 1.082251 4.580992 2.647728 0.000000 11 C 3.677403 2.712479 5.300971 4.650753 2.927879 12 H 2.131916 4.937381 4.305331 5.009600 4.655295 13 H 1.088163 6.014587 2.460125 4.306375 5.312026 14 H 4.609487 2.103168 6.008392 4.930724 2.700172 15 S 4.918801 2.608536 5.573966 4.124184 2.482075 16 O 4.880846 3.655152 5.118958 3.827042 3.150761 17 O 4.754966 2.824603 5.942352 4.879569 3.003332 18 H 4.874892 1.802435 4.760368 2.436104 1.081558 19 H 4.041599 3.737676 5.928109 5.601321 4.003739 11 12 13 14 15 11 C 0.000000 12 H 2.638239 0.000000 13 H 4.574994 2.495209 0.000000 14 H 1.082908 3.718370 5.567442 0.000000 15 S 3.264896 4.927778 5.882459 3.094502 0.000000 16 O 4.286191 5.345235 5.742112 4.341200 1.418058 17 O 2.329865 4.157379 5.663930 2.233549 1.428006 18 H 4.008598 5.604521 5.933117 3.728287 2.933365 19 H 1.082209 2.434658 4.761963 1.802609 3.996822 16 17 18 19 16 O 0.000000 17 O 2.605705 0.000000 18 H 3.291162 3.805122 0.000000 19 H 4.994815 2.801348 5.082572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037058 0.7882664 0.6744556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6798192821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775249758476E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063134 -0.000198918 -0.000306095 2 6 -0.000072268 0.000009268 -0.000043608 3 6 -0.000528666 0.000293861 0.000486176 4 6 -0.000812697 0.000400338 0.000547937 5 6 -0.000679309 0.000094993 0.000254886 6 6 -0.000171679 -0.000186767 -0.000208699 7 1 -0.000088390 0.000039620 0.000053839 8 1 0.000032905 -0.000028336 -0.000054565 9 1 0.000011425 0.000000139 -0.000016834 10 6 -0.001585640 0.000583111 0.002026792 11 6 -0.002056082 0.001119646 0.001688963 12 1 -0.000076967 0.000004787 0.000024020 13 1 0.000005876 -0.000037151 -0.000045228 14 1 -0.000110026 0.000067647 -0.000013162 15 16 0.002518618 -0.000945492 -0.003322671 16 8 0.000488893 -0.000943233 -0.000368010 17 8 0.003537853 -0.000442942 -0.001275530 18 1 -0.000164673 0.000072161 0.000240091 19 1 -0.000312306 0.000097271 0.000331699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537853 RMS 0.000955496 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010559218 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59472 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554330 -1.170519 -0.219259 2 6 0 -1.474321 -1.395650 0.557213 3 6 0 -0.543773 -0.319865 0.923545 4 6 0 -0.828568 1.031061 0.393412 5 6 0 -2.002491 1.186036 -0.474787 6 6 0 -2.824686 0.154795 -0.755814 7 1 0 1.187215 0.161266 2.111656 8 1 0 -3.251839 -1.967358 -0.476572 9 1 0 -1.253515 -2.387846 0.950600 10 6 0 0.559652 -0.595953 1.660514 11 6 0 -0.016441 2.085042 0.624013 12 1 0 -2.180931 2.183221 -0.878720 13 1 0 -3.700951 0.271857 -1.390354 14 1 0 0.831264 2.067785 1.297344 15 16 0 2.062227 -0.281528 -0.322235 16 8 0 1.790006 -1.399601 -1.149193 17 8 0 1.840823 1.118579 -0.476382 18 1 0 0.793462 -1.594235 2.004322 19 1 0 -0.153194 3.047949 0.149651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349078 0.000000 3 C 2.464133 1.468820 0.000000 4 C 2.863664 2.516496 1.478902 0.000000 5 C 2.433757 2.830034 2.520105 1.468292 0.000000 6 C 1.455143 2.439551 2.871954 2.464357 1.348496 7 H 4.604994 3.453122 2.153929 2.787881 4.232501 8 H 1.089808 2.134275 3.465283 3.952168 3.391868 9 H 2.131332 1.089936 2.186553 3.489980 3.919864 10 C 3.682466 2.448231 1.355321 2.485935 3.781478 11 C 4.213154 3.774268 2.480197 1.350409 2.441304 12 H 3.438297 3.920398 3.491974 2.185104 1.090587 13 H 2.183267 3.395803 3.958793 3.465371 2.135124 14 H 4.924322 4.225979 2.780526 2.155674 3.456602 15 S 4.702500 3.810757 2.888714 3.254494 4.324228 16 O 4.448653 3.683432 3.302816 3.891616 4.639329 17 O 4.962202 4.287173 3.116923 2.808887 3.843906 18 H 4.041233 2.697481 2.140162 3.481119 4.657601 19 H 4.867959 4.653715 3.477591 2.140885 2.697507 6 7 8 9 10 6 C 0.000000 7 H 4.931306 0.000000 8 H 2.182652 5.561939 0.000000 9 H 3.441722 3.715264 2.491371 0.000000 10 C 4.225638 1.082009 4.579886 2.646212 0.000000 11 C 3.676414 2.713445 5.301041 4.652283 2.931544 12 H 2.131676 4.937110 4.305331 5.010107 4.656427 13 H 1.088202 6.014189 2.459834 4.306278 5.311650 14 H 4.608792 2.103478 6.008401 4.931449 2.702067 15 S 4.925473 2.624031 5.577198 4.129265 2.507567 16 O 4.885313 3.665078 5.118102 3.827373 3.170816 17 O 4.772205 2.835770 5.954680 4.889399 3.024458 18 H 4.875291 1.802316 4.760097 2.435214 1.081406 19 H 4.040679 3.738863 5.928496 5.603579 4.008601 11 12 13 14 15 11 C 0.000000 12 H 2.636828 0.000000 13 H 4.573940 2.495104 0.000000 14 H 1.082717 3.717781 5.566871 0.000000 15 S 3.288906 4.938527 5.887387 3.107665 0.000000 16 O 4.307000 5.355195 5.744784 4.350574 1.417056 17 O 2.365237 4.179694 5.680100 2.250846 1.425862 18 H 4.012266 5.606079 5.933454 3.729831 2.957335 19 H 1.082086 2.432492 4.760765 1.801965 4.026933 16 17 18 19 16 O 0.000000 17 O 2.607007 0.000000 18 H 3.312950 3.822331 0.000000 19 H 5.024313 2.844378 5.087813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951833 0.7841658 0.6717619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2680582510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822899832968E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.87D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081910 -0.000203009 -0.000330915 2 6 -0.000074211 0.000029560 -0.000034368 3 6 -0.000550103 0.000314347 0.000490835 4 6 -0.000835422 0.000391943 0.000555497 5 6 -0.000717099 0.000096547 0.000296497 6 6 -0.000184894 -0.000187979 -0.000199393 7 1 -0.000089582 0.000048426 0.000058874 8 1 0.000038044 -0.000029923 -0.000059098 9 1 0.000012363 0.000002616 -0.000015260 10 6 -0.001488666 0.000631603 0.001860006 11 6 -0.001916498 0.001002414 0.001560300 12 1 -0.000082738 0.000006063 0.000032226 13 1 0.000004244 -0.000036577 -0.000043285 14 1 -0.000107830 0.000064398 0.000004721 15 16 0.002454860 -0.000956094 -0.003165074 16 8 0.000481093 -0.000911910 -0.000384219 17 8 0.003410286 -0.000422239 -0.001149144 18 1 -0.000153519 0.000076552 0.000222701 19 1 -0.000282238 0.000083265 0.000299101 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410286 RMS 0.000912630 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009176636 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86053 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553597 -1.172051 -0.221517 2 6 0 -1.475000 -1.395464 0.556889 3 6 0 -0.547261 -0.317816 0.927158 4 6 0 -0.834076 1.034132 0.397279 5 6 0 -2.007688 1.186677 -0.472723 6 6 0 -2.825988 0.153641 -0.757172 7 1 0 1.181391 0.166594 2.115610 8 1 0 -3.248676 -1.970053 -0.481637 9 1 0 -1.252489 -2.387637 0.949443 10 6 0 0.549342 -0.591497 1.672800 11 6 0 -0.029622 2.091242 0.634431 12 1 0 -2.187915 2.183907 -0.875763 13 1 0 -3.700929 0.268874 -1.393930 14 1 0 0.825140 2.071591 1.298452 15 16 0 2.068470 -0.283911 -0.330176 16 8 0 1.792462 -1.404209 -1.151236 17 8 0 1.858125 1.116235 -0.481977 18 1 0 0.782109 -1.588277 2.021195 19 1 0 -0.175184 3.057873 0.170648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348777 0.000000 3 C 2.464661 1.469396 0.000000 4 C 2.864770 2.517776 1.480134 0.000000 5 C 2.434074 2.830426 2.521113 1.468856 0.000000 6 C 1.455535 2.439600 2.872600 2.464900 1.348217 7 H 4.604809 3.453411 2.152977 2.787004 4.232052 8 H 1.089772 2.134154 3.465866 3.953215 3.391912 9 H 2.131121 1.089962 2.186779 3.491197 3.920281 10 C 3.681536 2.447362 1.354040 2.486659 3.782007 11 C 4.213333 3.775215 2.481370 1.349395 2.440650 12 H 3.438636 3.920796 3.492976 2.185291 1.090592 13 H 2.183389 3.395655 3.959453 3.465962 2.134958 14 H 4.924164 4.226232 2.780398 2.154399 3.456162 15 S 4.707877 3.818195 2.902428 3.269741 4.335668 16 O 4.450450 3.687014 3.312745 3.904115 4.649109 17 O 4.976684 4.300883 3.134972 2.833334 3.866466 18 H 4.041032 2.697390 2.139677 3.482268 4.658644 19 H 4.868562 4.655203 3.479371 2.140333 2.696920 6 7 8 9 10 6 C 0.000000 7 H 4.930733 0.000000 8 H 2.182810 5.562054 0.000000 9 H 3.441878 3.715887 2.491410 0.000000 10 C 4.225263 1.081789 4.578969 2.644988 0.000000 11 C 3.675665 2.713800 5.301134 4.653492 2.934365 12 H 2.131475 4.936607 4.305338 5.010530 4.657319 13 H 1.088238 6.013683 2.459594 4.306193 5.311297 14 H 4.608130 2.103254 6.008293 4.931842 2.703376 15 S 4.932494 2.640403 5.580149 4.134230 2.532641 16 O 4.890017 3.676019 5.116797 3.827755 3.190772 17 O 4.789910 2.847322 5.966958 4.899184 3.045050 18 H 4.875650 1.802196 4.759953 2.434588 1.081263 19 H 4.040071 3.739340 5.928901 5.605415 4.012393 11 12 13 14 15 11 C 0.000000 12 H 2.635811 0.000000 13 H 4.573157 2.495008 0.000000 14 H 1.082557 3.717301 5.566329 0.000000 15 S 3.312674 4.950213 5.892632 3.121968 0.000000 16 O 4.327444 5.365992 5.747647 4.360949 1.416118 17 O 2.400124 4.203026 5.696732 2.269293 1.423972 18 H 4.015081 5.607386 5.933778 3.730797 2.980778 19 H 1.081969 2.431024 4.759968 1.801483 4.056147 16 17 18 19 16 O 0.000000 17 O 2.608612 0.000000 18 H 3.334519 3.839019 0.000000 19 H 5.052641 2.886212 5.091919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869114 0.7799941 0.6689984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8568935242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867778858435E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099066 -0.000202308 -0.000346716 2 6 -0.000072717 0.000045705 -0.000026017 3 6 -0.000559394 0.000325945 0.000485007 4 6 -0.000841568 0.000377037 0.000550631 5 6 -0.000739794 0.000097390 0.000328655 6 6 -0.000194719 -0.000184041 -0.000183638 7 1 -0.000088512 0.000054503 0.000061074 8 1 0.000042322 -0.000030421 -0.000062035 9 1 0.000013023 0.000004671 -0.000013628 10 6 -0.001368367 0.000656292 0.001671509 11 6 -0.001758022 0.000886948 0.001409622 12 1 -0.000086854 0.000007011 0.000039219 13 1 0.000002279 -0.000035255 -0.000039984 14 1 -0.000104100 0.000060416 0.000018093 15 16 0.002350130 -0.000951609 -0.002940951 16 8 0.000463287 -0.000854710 -0.000396430 17 8 0.003233100 -0.000406209 -0.001017730 18 1 -0.000138955 0.000077827 0.000200875 19 1 -0.000250204 0.000070807 0.000262447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233100 RMS 0.000856381 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008105176 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12634 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552714 -1.173659 -0.224055 2 6 0 -1.475676 -1.395154 0.556617 3 6 0 -0.551112 -0.315509 0.930927 4 6 0 -0.840062 1.037243 0.401365 5 6 0 -2.013366 1.187398 -0.470271 6 6 0 -2.827474 0.152396 -0.758499 7 1 0 1.174999 0.172467 2.119967 8 1 0 -3.244992 -1.973021 -0.487312 9 1 0 -1.251336 -2.387273 0.948327 10 6 0 0.539261 -0.586582 1.684619 11 6 0 -0.042515 2.097153 0.644485 12 1 0 -2.195731 2.184755 -0.872037 13 1 0 -3.701094 0.265782 -1.397453 14 1 0 0.818313 2.075536 1.300347 15 16 0 2.074871 -0.286485 -0.338041 16 8 0 1.794988 -1.408807 -1.153496 17 8 0 1.875680 1.113861 -0.487286 18 1 0 0.771150 -1.581847 2.037483 19 1 0 -0.196134 3.067025 0.190430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348525 0.000000 3 C 2.465120 1.469885 0.000000 4 C 2.865731 2.518862 1.481170 0.000000 5 C 2.434360 2.830757 2.521957 1.469332 0.000000 6 C 1.455866 2.439631 2.873137 2.465369 1.347989 7 H 4.604599 3.453632 2.152068 2.786019 4.231440 8 H 1.089740 2.134057 3.466372 3.954127 3.391967 9 H 2.130944 1.089983 2.186966 3.492223 3.920635 10 C 3.680762 2.446661 1.352940 2.487184 3.782388 11 C 4.213510 3.775961 2.482268 1.348554 2.440202 12 H 3.438933 3.921133 3.493819 2.185446 1.090594 13 H 2.183491 3.395525 3.960005 3.466469 2.134823 14 H 4.923910 4.226253 2.780088 2.153237 3.455761 15 S 4.713239 3.825695 2.916661 3.285699 4.347815 16 O 4.452153 3.690787 3.323297 3.917173 4.659466 17 O 4.991264 4.314681 3.153370 2.858466 3.889778 18 H 4.040946 2.697414 2.139265 3.483177 4.659514 19 H 4.869155 4.656433 3.480787 2.139895 2.696638 6 7 8 9 10 6 C 0.000000 7 H 4.930087 0.000000 8 H 2.182948 5.562134 0.000000 9 H 3.442003 3.716464 2.491451 0.000000 10 C 4.224905 1.081593 4.578217 2.644022 0.000000 11 C 3.675110 2.713633 5.301239 4.654421 2.936456 12 H 2.131308 4.935911 4.305353 5.010893 4.658002 13 H 1.088270 6.013089 2.459395 4.306123 5.310961 14 H 4.607502 2.102540 6.008077 4.931939 2.704146 15 S 4.939878 2.657482 5.582798 4.139047 2.557208 16 O 4.894949 3.687868 5.115030 3.828203 3.210577 17 O 4.808080 2.859186 5.979141 4.908885 3.065076 18 H 4.875983 1.802086 4.759937 2.434219 1.081128 19 H 4.039737 3.739196 5.929328 5.606891 4.015252 11 12 13 14 15 11 C 0.000000 12 H 2.635119 0.000000 13 H 4.572596 2.494923 0.000000 14 H 1.082427 3.716940 5.565822 0.000000 15 S 3.336227 4.962885 5.898231 3.137260 0.000000 16 O 4.347517 5.377615 5.750711 4.372172 1.415242 17 O 2.434593 4.227439 5.713848 2.288772 1.422294 18 H 4.017155 5.608474 5.934095 3.731225 3.003459 19 H 1.081858 2.430149 4.759526 1.801130 4.084455 16 17 18 19 16 O 0.000000 17 O 2.610402 0.000000 18 H 3.355672 3.855034 0.000000 19 H 5.079741 2.926869 5.095022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789127 0.7757606 0.6661650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4470975556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909454037588E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.81D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113247 -0.000197695 -0.000353346 2 6 -0.000068297 0.000057710 -0.000020073 3 6 -0.000557026 0.000329623 0.000469980 4 6 -0.000833237 0.000358527 0.000535610 5 6 -0.000749690 0.000097025 0.000351374 6 6 -0.000201772 -0.000176093 -0.000163081 7 1 -0.000085651 0.000058061 0.000061093 8 1 0.000045588 -0.000029928 -0.000063316 9 1 0.000013540 0.000006288 -0.000012226 10 6 -0.001238475 0.000660112 0.001478504 11 6 -0.001596658 0.000781396 0.001250933 12 1 -0.000089397 0.000007497 0.000044778 13 1 0.000000131 -0.000033423 -0.000035783 14 1 -0.000099184 0.000056363 0.000026981 15 16 0.002221506 -0.000936380 -0.002677577 16 8 0.000438490 -0.000781267 -0.000405771 17 8 0.003029127 -0.000394700 -0.000890831 18 1 -0.000122912 0.000076499 0.000177227 19 1 -0.000219331 0.000060385 0.000225524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029127 RMS 0.000793446 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007252015 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.39215 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551677 -1.175337 -0.226853 2 6 0 -1.476333 -1.394731 0.556377 3 6 0 -0.555291 -0.312959 0.934836 4 6 0 -0.846505 1.040410 0.405652 5 6 0 -2.019536 1.188202 -0.467433 6 6 0 -2.829160 0.151077 -0.759764 7 1 0 1.168120 0.178833 2.124653 8 1 0 -3.240795 -1.976241 -0.493566 9 1 0 -1.250035 -2.386766 0.947224 10 6 0 0.529429 -0.581264 1.695939 11 6 0 -0.055168 2.102837 0.654123 12 1 0 -2.204404 2.185764 -0.867540 13 1 0 -3.701491 0.262595 -1.400856 14 1 0 0.810874 2.079639 1.302855 15 16 0 2.081426 -0.289259 -0.345763 16 8 0 1.797570 -1.413333 -1.156002 17 8 0 1.893487 1.111404 -0.492321 18 1 0 0.760684 -1.575031 2.053030 19 1 0 -0.216107 3.075494 0.208899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348313 0.000000 3 C 2.465517 1.470299 0.000000 4 C 2.866568 2.519785 1.482043 0.000000 5 C 2.434619 2.831042 2.522669 1.469736 0.000000 6 C 1.456148 2.439650 2.873583 2.465771 1.347803 7 H 4.604372 3.453799 2.151202 2.784958 4.230708 8 H 1.089710 2.133978 3.466810 3.954921 3.392028 9 H 2.130795 1.090002 2.187121 3.493090 3.920941 10 C 3.680117 2.446101 1.351992 2.487541 3.782646 11 C 4.213680 3.776539 2.482940 1.347851 2.439916 12 H 3.439197 3.921425 3.494532 2.185576 1.090593 13 H 2.183575 3.395411 3.960466 3.466902 2.134712 14 H 4.923578 4.226085 2.779635 2.152179 3.455402 15 S 4.718571 3.833220 2.931343 3.302336 4.360686 16 O 4.453752 3.694730 3.334423 3.930744 4.670376 17 O 5.005911 4.328530 3.172082 2.884259 3.913856 18 H 4.040960 2.697540 2.138919 3.483883 4.660237 19 H 4.869736 4.657448 3.481903 2.139551 2.696601 6 7 8 9 10 6 C 0.000000 7 H 4.929389 0.000000 8 H 2.183069 5.562189 0.000000 9 H 3.442106 3.717003 2.491492 0.000000 10 C 4.224561 1.081420 4.577606 2.643275 0.000000 11 C 3.674707 2.713057 5.301348 4.655121 2.937947 12 H 2.131170 4.935069 4.305374 5.011209 4.658510 13 H 1.088300 6.012431 2.459228 4.306068 5.310641 14 H 4.606907 2.101437 6.007771 4.931794 2.704465 15 S 4.947640 2.675107 5.585140 4.143668 2.581184 16 O 4.900103 3.700527 5.112809 3.828711 3.230184 17 O 4.826712 2.871306 5.991195 4.918457 3.084520 18 H 4.876293 1.801991 4.760037 2.434074 1.081002 19 H 4.039624 3.738561 5.929774 5.608067 4.017337 11 12 13 14 15 11 C 0.000000 12 H 2.634683 0.000000 13 H 4.572209 2.494849 0.000000 14 H 1.082322 3.716690 5.565352 0.000000 15 S 3.359603 4.976578 5.904226 3.153399 0.000000 16 O 4.367223 5.390038 5.753986 4.384108 1.414426 17 O 2.468711 4.252970 5.731465 2.309153 1.420795 18 H 4.018615 5.609372 5.934408 3.731205 3.025190 19 H 1.081752 2.429746 4.759371 1.800877 4.111918 16 17 18 19 16 O 0.000000 17 O 2.612273 0.000000 18 H 3.376265 3.870270 0.000000 19 H 5.105626 2.966437 5.097286 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712059 0.7714754 0.6632619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0392915167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947776398584E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123427 -0.000189860 -0.000351197 2 6 -0.000061227 0.000065999 -0.000017489 3 6 -0.000544062 0.000326680 0.000446796 4 6 -0.000812801 0.000338215 0.000512356 5 6 -0.000748815 0.000095148 0.000365120 6 6 -0.000206826 -0.000165298 -0.000139094 7 1 -0.000081525 0.000059462 0.000059540 8 1 0.000047755 -0.000028587 -0.000062971 9 1 0.000014061 0.000007493 -0.000011249 10 6 -0.001108238 0.000647229 0.001292062 11 6 -0.001441975 0.000689202 0.001094127 12 1 -0.000090480 0.000007455 0.000048834 13 1 -0.000002110 -0.000031275 -0.000031036 14 1 -0.000093509 0.000052626 0.000031927 15 16 0.002080902 -0.000913599 -0.002396510 16 8 0.000409303 -0.000699536 -0.000412444 17 8 0.002814275 -0.000386511 -0.000773239 18 1 -0.000106813 0.000073232 0.000153655 19 1 -0.000191341 0.000051926 0.000190813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814275 RMS 0.000728472 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006580419 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.65796 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550491 -1.177077 -0.229879 2 6 0 -1.476951 -1.394206 0.556142 3 6 0 -0.559753 -0.310185 0.938849 4 6 0 -0.853373 1.043644 0.410107 5 6 0 -2.026205 1.189086 -0.464219 6 6 0 -2.831066 0.149699 -0.760929 7 1 0 1.160827 0.185633 2.129608 8 1 0 -3.236113 -1.979687 -0.500335 9 1 0 -1.248554 -2.386132 0.946088 10 6 0 0.519862 -0.575606 1.706735 11 6 0 -0.067630 2.108356 0.663304 12 1 0 -2.213943 2.186922 -0.862291 13 1 0 -3.702165 0.259325 -1.404064 14 1 0 0.802908 2.083936 1.305803 15 16 0 2.088129 -0.292242 -0.353275 16 8 0 1.800196 -1.417733 -1.158777 17 8 0 1.911543 1.108822 -0.497093 18 1 0 0.750778 -1.567913 2.067724 19 1 0 -0.235218 3.083380 0.226023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348133 0.000000 3 C 2.465860 1.470652 0.000000 4 C 2.867297 2.520573 1.482779 0.000000 5 C 2.434854 2.831291 2.523270 1.470079 0.000000 6 C 1.456389 2.439660 2.873951 2.466116 1.347651 7 H 4.604133 3.453919 2.150382 2.783859 4.229897 8 H 1.089682 2.133913 3.467188 3.955615 3.392094 9 H 2.130669 1.090019 2.187248 3.493824 3.921210 10 C 3.679580 2.445655 1.351172 2.487768 3.782808 11 C 4.213840 3.776984 2.483435 1.347261 2.439751 12 H 3.439433 3.921681 3.495138 2.185687 1.090589 13 H 2.183647 3.395313 3.960850 3.467274 2.134621 14 H 4.923191 4.225780 2.779085 2.151219 3.455085 15 S 4.723871 3.840723 2.946385 3.319605 4.374287 16 O 4.455249 3.698809 3.346051 3.944770 4.681801 17 O 5.020606 4.342389 3.191052 2.910674 3.938703 18 H 4.041053 2.697745 2.138628 3.484426 4.660838 19 H 4.870301 4.658289 3.482776 2.139281 2.696742 6 7 8 9 10 6 C 0.000000 7 H 4.928661 0.000000 8 H 2.183176 5.562221 0.000000 9 H 3.442192 3.717501 2.491531 0.000000 10 C 4.224233 1.081269 4.577112 2.642704 0.000000 11 C 3.674419 2.712198 5.301456 4.655639 2.938970 12 H 2.131055 4.934135 4.305401 5.011490 4.658878 13 H 1.088327 6.011736 2.459086 4.306026 5.310338 14 H 4.606345 2.100075 6.007400 4.931470 2.704445 15 S 4.955801 2.693133 5.587187 4.148033 2.604496 16 O 4.905478 3.713900 5.110162 3.829247 3.249553 17 O 4.845809 2.883645 6.003104 4.927848 3.103374 18 H 4.876584 1.801915 4.760230 2.434107 1.080884 19 H 4.039676 3.737582 5.930229 5.609002 4.018810 11 12 13 14 15 11 C 0.000000 12 H 2.634439 0.000000 13 H 4.571955 2.494785 0.000000 14 H 1.082237 3.716534 5.564914 0.000000 15 S 3.382838 4.991309 5.910659 3.170260 0.000000 16 O 4.386577 5.403217 5.757488 4.396638 1.413673 17 O 2.502542 4.279638 5.749605 2.330312 1.419452 18 H 4.019595 5.610111 5.934712 3.730850 3.045831 19 H 1.081653 2.429694 4.759432 1.800700 4.138641 16 17 18 19 16 O 0.000000 17 O 2.614135 0.000000 18 H 3.396195 3.884659 0.000000 19 H 5.130361 3.005056 5.098881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638078 0.7671483 0.6602891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6340186481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982781223348E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129048 -0.000179446 -0.000341189 2 6 -0.000051721 0.000071113 -0.000018661 3 6 -0.000522100 0.000318485 0.000416699 4 6 -0.000782786 0.000317175 0.000482599 5 6 -0.000738999 0.000091721 0.000370631 6 6 -0.000210675 -0.000152736 -0.000112821 7 1 -0.000076589 0.000059163 0.000056924 8 1 0.000048795 -0.000026575 -0.000061137 9 1 0.000014679 0.000008343 -0.000010817 10 6 -0.000983601 0.000622274 0.001118708 11 6 -0.001299050 0.000610797 0.000945901 12 1 -0.000090246 0.000006893 0.000051423 13 1 -0.000004406 -0.000028962 -0.000025997 14 1 -0.000087484 0.000049344 0.000033756 15 16 0.001936367 -0.000885396 -0.002114240 16 8 0.000377899 -0.000615843 -0.000416195 17 8 0.002599403 -0.000380179 -0.000666710 18 1 -0.000091590 0.000068718 0.000131412 19 1 -0.000166942 0.000045112 0.000159714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599403 RMS 0.000664580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006079878 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92377 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549173 -1.178865 -0.233092 2 6 0 -1.477500 -1.393588 0.555871 3 6 0 -0.564446 -0.307205 0.942916 4 6 0 -0.860631 1.046951 0.414689 5 6 0 -2.033370 1.190043 -0.460645 6 6 0 -2.833217 0.148275 -0.761951 7 1 0 1.153189 0.192806 2.134778 8 1 0 -3.230996 -1.983324 -0.507531 9 1 0 -1.246848 -2.385387 0.944852 10 6 0 0.510574 -0.569663 1.716990 11 6 0 -0.079949 2.113769 0.671995 12 1 0 -2.224336 2.188211 -0.856329 13 1 0 -3.703173 0.255990 -1.406997 14 1 0 0.794489 2.088466 1.309026 15 16 0 2.094973 -0.295439 -0.360519 16 8 0 1.802852 -1.421965 -1.161842 17 8 0 1.929841 1.106080 -0.501607 18 1 0 0.741466 -1.560571 2.081494 19 1 0 -0.253608 3.090786 0.241818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347980 0.000000 3 C 2.466156 1.470951 0.000000 4 C 2.867936 2.521248 1.483404 0.000000 5 C 2.435069 2.831509 2.523781 1.470375 0.000000 6 C 1.456597 2.439664 2.874257 2.466414 1.347524 7 H 4.603887 3.454001 2.149610 2.782758 4.229050 8 H 1.089657 2.133861 3.467515 3.956221 3.392162 9 H 2.130562 1.090033 2.187354 3.494450 3.921446 10 C 3.679130 2.445300 1.350461 2.487897 3.782897 11 C 4.213987 3.777325 2.483797 1.346763 2.439671 12 H 3.439644 3.921907 3.495657 2.185784 1.090584 13 H 2.183708 3.395229 3.961172 3.467594 2.134544 14 H 4.922769 4.225384 2.778485 2.150352 3.454806 15 S 4.729141 3.848151 2.961687 3.337447 4.388609 16 O 4.456657 3.702979 3.358094 3.959184 4.693704 17 O 5.035340 4.356211 3.210217 2.937657 3.964312 18 H 4.041202 2.698003 2.138386 3.484842 4.661337 19 H 4.870840 4.658986 3.483461 2.139071 2.697003 6 7 8 9 10 6 C 0.000000 7 H 4.927926 0.000000 8 H 2.183271 5.562232 0.000000 9 H 3.442265 3.717955 2.491569 0.000000 10 C 4.223923 1.081138 4.576711 2.642269 0.000000 11 C 3.674214 2.711174 5.301561 4.656018 2.939649 12 H 2.130959 4.933157 4.305430 5.011740 4.659139 13 H 1.088352 6.011025 2.458967 4.305996 5.310053 14 H 4.605816 2.098585 6.006986 4.931028 2.704198 15 S 4.964382 2.711429 5.588964 4.152065 2.627082 16 O 4.911080 3.727902 5.107139 3.829754 3.268650 17 O 4.865377 2.896167 6.014873 4.936997 3.121635 18 H 4.876852 1.801856 4.760486 2.434270 1.080774 19 H 4.039840 3.736398 5.930679 5.609747 4.019825 11 12 13 14 15 11 C 0.000000 12 H 2.634333 0.000000 13 H 4.571794 2.494729 0.000000 14 H 1.082170 3.716452 5.564505 0.000000 15 S 3.405973 5.007072 5.917574 3.187733 0.000000 16 O 4.405600 5.417098 5.761245 4.409661 1.412981 17 O 2.536146 4.307438 5.768295 2.352127 1.418249 18 H 4.020221 5.610717 5.935004 3.730279 3.065284 19 H 1.081561 2.429883 4.759638 1.800580 4.164752 16 17 18 19 16 O 0.000000 17 O 2.615922 0.000000 18 H 3.415403 3.898162 0.000000 19 H 5.154048 3.042892 5.099971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567346 0.7627894 0.6572473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2317913702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101461716428E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130012 -0.000167094 -0.000324649 2 6 -0.000040084 0.000073607 -0.000023445 3 6 -0.000493094 0.000306349 0.000381248 4 6 -0.000745685 0.000296113 0.000448031 5 6 -0.000721914 0.000086906 0.000368835 6 6 -0.000213990 -0.000139316 -0.000085241 7 1 -0.000071272 0.000057629 0.000053634 8 1 0.000048754 -0.000024092 -0.000058062 9 1 0.000015454 0.000008906 -0.000010962 10 6 -0.000868009 0.000589658 0.000961716 11 6 -0.001169985 0.000544820 0.000810378 12 1 -0.000088860 0.000005875 0.000052653 13 1 -0.000006737 -0.000026606 -0.000020855 14 1 -0.000081430 0.000046498 0.000033353 15 16 0.001793093 -0.000853189 -0.001842871 16 8 0.000346063 -0.000534751 -0.000416551 17 8 0.002391620 -0.000374462 -0.000571227 18 1 -0.000077772 0.000063577 0.000111209 19 1 -0.000146164 0.000039572 0.000132805 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391620 RMS 0.000603760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005748934 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.18958 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547748 -1.180687 -0.236438 2 6 0 -1.477950 -1.392888 0.555520 3 6 0 -0.569312 -0.304039 0.946974 4 6 0 -0.868235 1.050332 0.419349 5 6 0 -2.041018 1.191065 -0.456739 6 6 0 -2.835643 0.146820 -0.762783 7 1 0 1.145264 0.200299 2.140117 8 1 0 -3.225510 -1.987113 -0.515043 9 1 0 -1.244862 -2.384549 0.943437 10 6 0 0.501575 -0.563483 1.726696 11 6 0 -0.092171 2.119127 0.680180 12 1 0 -2.235556 2.189607 -0.849712 13 1 0 -3.704574 0.252606 -1.409568 14 1 0 0.785677 2.093264 1.312389 15 16 0 2.101949 -0.298854 -0.367444 16 8 0 1.805526 -1.425994 -1.165204 17 8 0 1.948376 1.103155 -0.505860 18 1 0 0.732763 -1.553062 2.094306 19 1 0 -0.271426 3.097809 0.256343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347849 0.000000 3 C 2.466412 1.471207 0.000000 4 C 2.868496 2.521828 1.483935 0.000000 5 C 2.435265 2.831700 2.524216 1.470631 0.000000 6 C 1.456777 2.439663 2.874509 2.466671 1.347419 7 H 4.603637 3.454047 2.148887 2.781686 4.228199 8 H 1.089634 2.133817 3.467797 3.956754 3.392231 9 H 2.130470 1.090047 2.187442 3.494986 3.921654 10 C 3.678751 2.445012 1.349842 2.487957 3.782935 11 C 4.214121 3.777588 2.484064 1.346340 2.439649 12 H 3.439833 3.922106 3.496101 2.185871 1.090578 13 H 2.183760 3.395155 3.961441 3.467870 2.134480 14 H 4.922332 4.224940 2.777875 2.149571 3.454560 15 S 4.734393 3.855444 2.977139 3.355791 4.403635 16 O 4.458002 3.707183 3.370451 3.973915 4.706041 17 O 5.050114 4.369950 3.229500 2.965147 3.990664 18 H 4.041385 2.698290 2.138183 3.485160 4.661751 19 H 4.871345 4.659567 3.484003 2.138905 2.697334 6 7 8 9 10 6 C 0.000000 7 H 4.927201 0.000000 8 H 2.183355 5.562221 0.000000 9 H 3.442326 3.718358 2.491603 0.000000 10 C 4.223631 1.081025 4.576382 2.641935 0.000000 11 C 3.674068 2.710085 5.301657 4.656297 2.940089 12 H 2.130877 4.932177 4.305461 5.011962 4.659320 13 H 1.088376 6.010318 2.458865 4.305973 5.309787 14 H 4.605317 2.097082 6.006547 4.930520 2.703825 15 S 4.973402 2.729883 5.590511 4.155680 2.648895 16 O 4.916924 3.742450 5.103811 3.830152 3.287446 17 O 4.885430 2.908837 6.026519 4.945837 3.139302 18 H 4.877098 1.801814 4.760780 2.434517 1.080673 19 H 4.040069 3.735128 5.931110 5.610341 4.020513 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571695 2.494678 0.000000 14 H 1.082116 3.716425 5.564120 0.000000 15 S 3.429038 5.023840 5.925017 3.205719 0.000000 16 O 4.424317 5.431616 5.765294 4.423092 1.412350 17 O 2.569575 4.336346 5.787569 2.374492 1.417170 18 H 4.020602 5.611215 5.935279 3.729597 3.083492 19 H 1.081476 2.430225 4.759930 1.800503 4.190386 16 17 18 19 16 O 0.000000 17 O 2.617582 0.000000 18 H 3.433857 3.910763 0.000000 19 H 5.176806 3.080117 5.100697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500027 0.7584084 0.6541377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8331244433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104349657327E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126690 -0.000153455 -0.000303205 2 6 -0.000026844 0.000073989 -0.000031239 3 6 -0.000459107 0.000291481 0.000342224 4 6 -0.000703844 0.000275462 0.000410295 5 6 -0.000699089 0.000081040 0.000360895 6 6 -0.000217195 -0.000125795 -0.000057280 7 1 -0.000065900 0.000055276 0.000049955 8 1 0.000047731 -0.000021335 -0.000054046 9 1 0.000016385 0.000009252 -0.000011636 10 6 -0.000763159 0.000553075 0.000822136 11 6 -0.001054964 0.000489184 0.000689582 12 1 -0.000086507 0.000004508 0.000052709 13 1 -0.000009097 -0.000024296 -0.000015744 14 1 -0.000075552 0.000043974 0.000031508 15 16 0.001654324 -0.000817897 -0.001590566 16 8 0.000315142 -0.000459310 -0.000413109 17 8 0.002195233 -0.000368435 -0.000485925 18 1 -0.000065567 0.000058301 0.000093343 19 1 -0.000128682 0.000034981 0.000110102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195233 RMS 0.000547156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005579213 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.45539 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546248 -1.182526 -0.239865 2 6 0 -1.478265 -1.392117 0.555039 3 6 0 -0.574290 -0.300709 0.950958 4 6 0 -0.876141 1.053783 0.424031 5 6 0 -2.049132 1.192138 -0.452532 6 6 0 -2.838377 0.145349 -0.763378 7 1 0 1.137098 0.208072 2.145581 8 1 0 -3.219733 -1.991013 -0.522750 9 1 0 -1.242532 -2.383639 0.941749 10 6 0 0.492869 -0.557104 1.735847 11 6 0 -0.104334 2.124470 0.687853 12 1 0 -2.247562 2.191079 -0.842515 13 1 0 -3.706435 0.249191 -1.411685 14 1 0 0.776523 2.098356 1.315778 15 16 0 2.109044 -0.302485 -0.374014 16 8 0 1.808211 -1.429799 -1.168865 17 8 0 1.967140 1.100032 -0.509839 18 1 0 0.724668 -1.545432 2.106155 19 1 0 -0.288812 3.104533 0.269683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347735 0.000000 3 C 2.466634 1.471426 0.000000 4 C 2.868988 2.522329 1.484390 0.000000 5 C 2.435442 2.831866 2.524586 1.470855 0.000000 6 C 1.456933 2.439658 2.874719 2.466894 1.347331 7 H 4.603385 3.454063 2.148215 2.780664 4.227368 8 H 1.089613 2.133780 3.468042 3.957221 3.392298 9 H 2.130390 1.090059 2.187517 3.495446 3.921836 10 C 3.678427 2.444775 1.349302 2.487972 3.782938 11 C 4.214241 3.777792 2.484265 1.345979 2.439664 12 H 3.440001 3.922279 3.496483 2.185950 1.090571 13 H 2.183806 3.395090 3.961667 3.468109 2.134426 14 H 4.921892 4.224475 2.777282 2.148870 3.454342 15 S 4.739643 3.862541 2.992630 3.374561 4.419331 16 O 4.459316 3.711359 3.383017 3.988889 4.718769 17 O 5.064941 4.383558 3.248825 2.993074 4.017736 18 H 4.041584 2.698588 2.138015 3.485405 4.662096 19 H 4.871810 4.660052 3.484437 2.138774 2.697699 6 7 8 9 10 6 C 0.000000 7 H 4.926497 0.000000 8 H 2.183432 5.562188 0.000000 9 H 3.442376 3.718711 2.491633 0.000000 10 C 4.223360 1.080928 4.576109 2.641674 0.000000 11 C 3.673960 2.709005 5.301742 4.656501 2.940371 12 H 2.130807 4.931223 4.305492 5.012157 4.659444 13 H 1.088398 6.009629 2.458780 4.305956 5.309541 14 H 4.604848 2.095653 6.006095 4.929985 2.703402 15 S 4.982884 2.748401 5.591879 4.158786 2.669900 16 O 4.923037 3.757468 5.100259 3.830344 3.305914 17 O 4.905985 2.921612 6.038077 4.954298 3.156371 18 H 4.877320 1.801785 4.761090 2.434811 1.080579 19 H 4.040331 3.733858 5.931512 5.610818 4.020975 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571636 2.494632 0.000000 14 H 1.082073 3.716439 5.563755 0.000000 15 S 3.452059 5.041564 5.933034 3.224135 0.000000 16 O 4.442753 5.446701 5.769687 4.436858 1.411781 17 O 2.602872 4.366322 5.807469 2.397311 1.416205 18 H 4.020822 5.611624 5.935532 3.728884 3.100429 19 H 1.081397 2.430656 4.760265 1.800457 4.215664 16 17 18 19 16 O 0.000000 17 O 2.619087 0.000000 18 H 3.451549 3.922454 0.000000 19 H 5.198758 3.116889 5.101171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436286 0.7540144 0.6509621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4385488433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000507 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106966153071E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119723 -0.000139138 -0.000278551 2 6 -0.000012634 0.000072767 -0.000041145 3 6 -0.000422216 0.000274864 0.000301474 4 6 -0.000659319 0.000255506 0.000371022 5 6 -0.000671947 0.000074523 0.000348138 6 6 -0.000220447 -0.000112783 -0.000029802 7 1 -0.000060692 0.000052432 0.000046083 8 1 0.000045885 -0.000018489 -0.000049442 9 1 0.000017421 0.000009471 -0.000012731 10 6 -0.000669484 0.000515248 0.000699590 11 6 -0.000953052 0.000441778 0.000583904 12 1 -0.000083383 0.000002926 0.000051798 13 1 -0.000011431 -0.000022105 -0.000010803 14 1 -0.000069977 0.000041654 0.000028846 15 16 0.001522009 -0.000780223 -0.001362137 16 8 0.000286082 -0.000391152 -0.000405686 17 8 0.002012463 -0.000361577 -0.000409690 18 1 -0.000054996 0.000053218 0.000077854 19 1 -0.000114004 0.000031078 0.000091281 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012463 RMS 0.000495303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005560481 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.72120 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544710 -1.184365 -0.243316 2 6 0 -1.478412 -1.391287 0.554378 3 6 0 -0.579323 -0.297234 0.954800 4 6 0 -0.884302 1.057297 0.428679 5 6 0 -2.057688 1.193250 -0.448063 6 6 0 -2.841452 0.143871 -0.763687 7 1 0 1.128733 0.216091 2.151127 8 1 0 -3.213748 -1.994987 -0.530535 9 1 0 -1.239799 -2.382673 0.939698 10 6 0 0.484461 -0.550556 1.744442 11 6 0 -0.116469 2.129827 0.695019 12 1 0 -2.260300 2.192598 -0.834818 13 1 0 -3.708821 0.245761 -1.413259 14 1 0 0.767068 2.103749 1.319109 15 16 0 2.116245 -0.306326 -0.380207 16 8 0 1.810901 -1.433368 -1.172812 17 8 0 1.986124 1.096703 -0.513528 18 1 0 0.717169 -1.537710 2.117054 19 1 0 -0.305885 3.111027 0.281940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347637 0.000000 3 C 2.466826 1.471615 0.000000 4 C 2.869421 2.522763 1.484780 0.000000 5 C 2.435603 2.832010 2.524902 1.471052 0.000000 6 C 1.457070 2.439649 2.874891 2.467087 1.347256 7 H 4.603131 3.454052 2.147593 2.779706 4.226572 8 H 1.089594 2.133749 3.468254 3.957632 3.392363 9 H 2.130319 1.090071 2.187581 3.495842 3.921995 10 C 3.678148 2.444576 1.348830 2.487958 3.782917 11 C 4.214344 3.777951 2.484421 1.345669 2.439702 12 H 3.440151 3.922428 3.496810 2.186024 1.090563 13 H 2.183845 3.395032 3.961856 3.468318 2.134380 14 H 4.921457 4.224011 2.776726 2.148244 3.454150 15 S 4.744912 3.869385 3.008058 3.393678 4.435656 16 O 4.460640 3.715445 3.395689 4.004036 4.731845 17 O 5.079837 4.396991 3.268114 3.021366 4.045495 18 H 4.041788 2.698883 2.137874 3.485597 4.662381 19 H 4.872230 4.660459 3.484789 2.138669 2.698072 6 7 8 9 10 6 C 0.000000 7 H 4.925822 0.000000 8 H 2.183501 5.562133 0.000000 9 H 3.442418 3.719016 2.491659 0.000000 10 C 4.223107 1.080846 4.575877 2.641465 0.000000 11 C 3.673878 2.707982 5.301812 4.656651 2.940554 12 H 2.130746 4.930314 4.305522 5.012328 4.659526 13 H 1.088418 6.008965 2.458709 4.305943 5.309313 14 H 4.604408 2.094351 6.005640 4.929447 2.702981 15 S 4.992844 2.766903 5.593121 4.161297 2.690074 16 O 4.929447 3.772882 5.096570 3.830228 3.324029 17 O 4.927064 2.934448 6.049588 4.962308 3.172835 18 H 4.877516 1.801768 4.761401 2.435128 1.080494 19 H 4.040600 3.732646 5.931877 5.611201 4.021287 11 12 13 14 15 11 C 0.000000 12 H 2.634455 0.000000 13 H 4.571601 2.494590 0.000000 14 H 1.082038 3.716484 5.563410 0.000000 15 S 3.475049 5.060181 5.941665 3.242902 0.000000 16 O 4.460931 5.462284 5.774480 4.450894 1.411269 17 O 2.636063 4.397310 5.828037 2.420496 1.415343 18 H 4.020941 5.611958 5.935761 3.728194 3.116093 19 H 1.081326 2.431131 4.760612 1.800433 4.240690 16 17 18 19 16 O 0.000000 17 O 2.620423 0.000000 18 H 3.468480 3.933236 0.000000 19 H 5.220020 3.153343 5.101475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376282 0.7496163 0.6477231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0486089938 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109336134349E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109989 -0.000124686 -0.000252336 2 6 0.000001763 0.000070408 -0.000052108 3 6 -0.000384243 0.000257350 0.000260710 4 6 -0.000613833 0.000236403 0.000331674 5 6 -0.000641784 0.000067767 0.000331993 6 6 -0.000223618 -0.000100726 -0.000003640 7 1 -0.000055785 0.000049326 0.000042153 8 1 0.000043399 -0.000015698 -0.000044564 9 1 0.000018480 0.000009638 -0.000014108 10 6 -0.000586652 0.000477959 0.000592915 11 6 -0.000862786 0.000400738 0.000492602 12 1 -0.000079687 0.000001257 0.000050167 13 1 -0.000013675 -0.000020083 -0.000006141 14 1 -0.000064744 0.000039437 0.000025787 15 16 0.001397302 -0.000740659 -0.001159621 16 8 0.000259421 -0.000330962 -0.000394459 17 8 0.001844031 -0.000353659 -0.000341462 18 1 -0.000045952 0.000048510 0.000064594 19 1 -0.000101627 0.000027681 0.000075843 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844031 RMS 0.000448310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005672309 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 3.98701 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543169 -1.186190 -0.246742 2 6 0 -1.478363 -1.390406 0.553492 3 6 0 -0.584359 -0.293635 0.958438 4 6 0 -0.892676 1.060867 0.433242 5 6 0 -2.066661 1.194388 -0.443368 6 6 0 -2.844898 0.142400 -0.763669 7 1 0 1.120205 0.224334 2.156713 8 1 0 -3.207640 -1.998996 -0.538288 9 1 0 -1.236606 -2.381668 0.937198 10 6 0 0.476350 -0.543862 1.752482 11 6 0 -0.128595 2.135216 0.701687 12 1 0 -2.273712 2.194136 -0.826699 13 1 0 -3.711794 0.242331 -1.414207 14 1 0 0.757353 2.109440 1.322314 15 16 0 2.123536 -0.310368 -0.386010 16 8 0 1.813593 -1.436698 -1.177026 17 8 0 2.005320 1.093168 -0.516901 18 1 0 0.710250 -1.529916 2.127028 19 1 0 -0.322742 3.117347 0.293213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466992 1.471778 0.000000 4 C 2.869803 2.523139 1.485115 0.000000 5 C 2.435749 2.832134 2.525171 1.471228 0.000000 6 C 1.457190 2.439636 2.875033 2.467255 1.347192 7 H 4.602878 3.454021 2.147020 2.778819 4.225818 8 H 1.089576 2.133722 3.468437 3.957991 3.392425 9 H 2.130256 1.090082 2.187638 3.496185 3.922134 10 C 3.677904 2.444405 1.348415 2.487927 3.782879 11 C 4.214430 3.778074 2.484544 1.345403 2.439755 12 H 3.440285 3.922557 3.497089 2.186094 1.090555 13 H 2.183880 3.394980 3.962014 3.468500 2.134340 14 H 4.921032 4.223557 2.776214 2.147685 3.453984 15 S 4.750220 3.875928 3.023328 3.413062 4.452564 16 O 4.462012 3.719382 3.408368 4.019289 4.745233 17 O 5.094822 4.410207 3.287291 3.049950 4.073902 18 H 4.041988 2.699168 2.137757 3.485749 4.662617 19 H 4.872604 4.660798 3.485077 2.138584 2.698439 6 7 8 9 10 6 C 0.000000 7 H 4.925179 0.000000 8 H 2.183565 5.562057 0.000000 9 H 3.442451 3.719277 2.491681 0.000000 10 C 4.222873 1.080776 4.575678 2.641295 0.000000 11 C 3.673811 2.707042 5.301865 4.656759 2.940678 12 H 2.130692 4.929457 4.305550 5.012475 4.659576 13 H 1.088437 6.008329 2.458649 4.305931 5.309103 14 H 4.603996 2.093205 6.005186 4.928919 2.702594 15 S 5.003295 2.785322 5.594291 4.163138 2.709407 16 O 4.936187 3.788619 5.092833 3.829703 3.341765 17 O 4.948683 2.947289 6.061097 4.969806 3.188685 18 H 4.877689 1.801760 4.761703 2.435452 1.080416 19 H 4.040864 3.731521 5.932200 5.611509 4.021500 11 12 13 14 15 11 C 0.000000 12 H 2.634571 0.000000 13 H 4.571580 2.494552 0.000000 14 H 1.082010 3.716555 5.563085 0.000000 15 S 3.498007 5.079620 5.950945 3.261946 0.000000 16 O 4.478864 5.478298 5.779731 4.465136 1.410812 17 O 2.669160 4.429246 5.849314 2.443960 1.414574 18 H 4.021002 5.612228 5.935966 3.727559 3.130500 19 H 1.081260 2.431626 4.760953 1.800425 4.265541 16 17 18 19 16 O 0.000000 17 O 2.621592 0.000000 18 H 3.484656 3.943113 0.000000 19 H 5.240692 3.189585 5.101666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320161 0.7452219 0.6444238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6638516670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111483823974E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098441 -0.000110550 -0.000225959 2 6 0.000015567 0.000067336 -0.000063121 3 6 -0.000346689 0.000239578 0.000221387 4 6 -0.000568739 0.000218282 0.000293504 5 6 -0.000609777 0.000061114 0.000313848 6 6 -0.000226404 -0.000089910 0.000020481 7 1 -0.000051237 0.000046100 0.000038252 8 1 0.000040475 -0.000013061 -0.000039692 9 1 0.000019448 0.000009830 -0.000015604 10 6 -0.000513871 0.000442185 0.000500559 11 6 -0.000782526 0.000364603 0.000414233 12 1 -0.000075614 -0.000000392 0.000048061 13 1 -0.000015736 -0.000018263 -0.000001849 14 1 -0.000059842 0.000037255 0.000022576 15 16 0.001280830 -0.000699742 -0.000983025 16 8 0.000235405 -0.000278611 -0.000379836 17 8 0.001689630 -0.000344666 -0.000280384 18 1 -0.000038275 0.000044252 0.000053335 19 1 -0.000091085 0.000024662 0.000063234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689630 RMS 0.000406009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005892938 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.25282 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541661 -1.187988 -0.250100 2 6 0 -1.478097 -1.389482 0.552345 3 6 0 -0.589355 -0.289931 0.961820 4 6 0 -0.901222 1.064483 0.437674 5 6 0 -2.076023 1.195542 -0.438477 6 6 0 -2.848741 0.140941 -0.763288 7 1 0 1.111546 0.232779 2.162297 8 1 0 -3.201486 -2.003011 -0.545918 9 1 0 -1.232913 -2.380637 0.934181 10 6 0 0.468537 -0.537040 1.759968 11 6 0 -0.140721 2.140644 0.707866 12 1 0 -2.287741 2.195670 -0.818227 13 1 0 -3.715404 0.238914 -1.414465 14 1 0 0.747421 2.115413 1.325331 15 16 0 2.130902 -0.314595 -0.391422 16 8 0 1.816287 -1.439792 -1.181482 17 8 0 2.024712 1.089430 -0.519933 18 1 0 0.703894 -1.522062 2.136108 19 1 0 -0.339453 3.123530 0.303596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467136 1.471919 0.000000 4 C 2.870139 2.523466 1.485405 0.000000 5 C 2.435881 2.832242 2.525400 1.471385 0.000000 6 C 1.457296 2.439621 2.875148 2.467401 1.347137 7 H 4.602625 3.453972 2.146493 2.778002 4.225107 8 H 1.089560 2.133699 3.468595 3.958306 3.392484 9 H 2.130200 1.090092 2.187689 3.496483 3.922254 10 C 3.677689 2.444257 1.348050 2.487887 3.782828 11 C 4.214499 3.778168 2.484645 1.345172 2.439819 12 H 3.440404 3.922666 3.497327 2.186162 1.090546 13 H 2.183911 3.394932 3.962145 3.468660 2.134306 14 H 4.920620 4.223118 2.775750 2.147188 3.453841 15 S 4.755589 3.882132 3.038366 3.432642 4.470004 16 O 4.463473 3.723124 3.420970 4.034590 4.758898 17 O 5.109912 4.423172 3.306293 3.078754 4.102916 18 H 4.042181 2.699438 2.137660 3.485871 4.662810 19 H 4.872934 4.661080 3.485316 2.138513 2.698794 6 7 8 9 10 6 C 0.000000 7 H 4.924566 0.000000 8 H 2.183623 5.561963 0.000000 9 H 3.442478 3.719503 2.491701 0.000000 10 C 4.222655 1.080717 4.575505 2.641156 0.000000 11 C 3.673756 2.706195 5.301899 4.656832 2.940766 12 H 2.130646 4.928652 4.305578 5.012602 4.659599 13 H 1.088456 6.007721 2.458600 4.305920 5.308907 14 H 4.603613 2.092226 6.004736 4.928406 2.702257 15 S 5.014243 2.803602 5.595442 4.164252 2.727896 16 O 4.943287 3.804604 5.089126 3.828686 3.359096 17 O 4.970854 2.960081 6.072644 4.976739 3.203909 18 H 4.877837 1.801758 4.761992 2.435775 1.080344 19 H 4.041115 3.730498 5.932481 5.611753 4.021647 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571568 2.494518 0.000000 14 H 1.081987 3.716650 5.562782 0.000000 15 S 3.520923 5.099803 5.960896 3.281188 0.000000 16 O 4.496558 5.494687 5.785494 4.479516 1.410406 17 O 2.702154 4.462061 5.871328 2.467612 1.413888 18 H 4.021028 5.612442 5.936144 3.726993 3.143681 19 H 1.081201 2.432126 4.761281 1.800428 4.290269 16 17 18 19 16 O 0.000000 17 O 2.622604 0.000000 18 H 3.500084 3.952089 0.000000 19 H 5.260854 3.225684 5.101785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268048 0.7408384 0.6410681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2848093468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113431876589E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.98D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086005 -0.000097068 -0.000200511 2 6 0.000028072 0.000063904 -0.000073356 3 6 -0.000310711 0.000222034 0.000184620 4 6 -0.000525036 0.000201180 0.000257458 5 6 -0.000576957 0.000054804 0.000294933 6 6 -0.000228400 -0.000080444 0.000041989 7 1 -0.000047063 0.000042835 0.000034443 8 1 0.000037301 -0.000010640 -0.000035026 9 1 0.000020227 0.000010104 -0.000017081 10 6 -0.000450137 0.000408361 0.000420866 11 6 -0.000710657 0.000332285 0.000347032 12 1 -0.000071338 -0.000001952 0.000045706 13 1 -0.000017531 -0.000016656 0.000002011 14 1 -0.000055237 0.000035076 0.000019344 15 16 0.001172875 -0.000657969 -0.000830932 16 8 0.000214040 -0.000233514 -0.000362446 17 8 0.001548322 -0.000334716 -0.000225787 18 1 -0.000031789 0.000040444 0.000043817 19 1 -0.000081986 0.000021933 0.000052921 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548322 RMS 0.000368069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006214264 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51863 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540216 -1.189749 -0.253358 2 6 0 -1.477602 -1.388522 0.550911 3 6 0 -0.594275 -0.286139 0.964907 4 6 0 -0.909905 1.068135 0.441940 5 6 0 -2.085750 1.196701 -0.433417 6 6 0 -2.852998 0.139501 -0.762520 7 1 0 1.102788 0.241404 2.167835 8 1 0 -3.195350 -2.007005 -0.553355 9 1 0 -1.228696 -2.379585 0.930597 10 6 0 0.461018 -0.530109 1.766906 11 6 0 -0.152843 2.146110 0.713562 12 1 0 -2.302335 2.197181 -0.809452 13 1 0 -3.719688 0.235517 -1.413982 14 1 0 0.737323 2.121640 1.328102 15 16 0 2.138329 -0.318992 -0.396450 16 8 0 1.818987 -1.442657 -1.186149 17 8 0 2.044281 1.085497 -0.522595 18 1 0 0.698080 -1.514160 2.144326 19 1 0 -0.356063 3.129604 0.313166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467259 1.472042 0.000000 4 C 2.870434 2.523750 1.485656 0.000000 5 C 2.436002 2.832335 2.525593 1.471526 0.000000 6 C 1.457390 2.439604 2.875240 2.467528 1.347089 7 H 4.602374 3.453913 2.146010 2.777252 4.224438 8 H 1.089544 2.133679 3.468731 3.958580 3.392541 9 H 2.130151 1.090102 2.187735 3.496740 3.922359 10 C 3.677499 2.444128 1.347727 2.487841 3.782766 11 C 4.214550 3.778235 2.484728 1.344973 2.439890 12 H 3.440512 3.922758 3.497527 2.186227 1.090537 13 H 2.183939 3.394887 3.962253 3.468801 2.134277 14 H 4.920221 4.222695 2.775331 2.146746 3.453723 15 S 4.761037 3.887974 3.053112 3.452354 4.487932 16 O 4.465055 3.726635 3.433425 4.049889 4.772818 17 O 5.125119 4.435859 3.325060 3.107707 4.132490 18 H 4.042362 2.699694 2.137580 3.485969 4.662964 19 H 4.873222 4.661313 3.485515 2.138453 2.699133 6 7 8 9 10 6 C 0.000000 7 H 4.923982 0.000000 8 H 2.183677 5.561853 0.000000 9 H 3.442499 3.719699 2.491718 0.000000 10 C 4.222449 1.080669 4.575354 2.641043 0.000000 11 C 3.673708 2.705443 5.301914 4.656875 2.940835 12 H 2.130605 4.927896 4.305605 5.012710 4.659598 13 H 1.088473 6.007139 2.458560 4.305909 5.308723 14 H 4.603257 2.091412 6.004291 4.927908 2.701975 15 S 5.025691 2.821692 5.596619 4.164608 2.745551 16 O 4.950771 3.820760 5.085518 3.827117 3.375997 17 O 4.993578 2.972762 6.084263 4.983066 3.218496 18 H 4.877961 1.801762 4.762266 2.436097 1.080278 19 H 4.041349 3.729577 5.932720 5.611941 4.021752 11 12 13 14 15 11 C 0.000000 12 H 2.634861 0.000000 13 H 4.571563 2.494488 0.000000 14 H 1.081968 3.716768 5.562502 0.000000 15 S 3.543773 5.120663 5.971534 3.300543 0.000000 16 O 4.514007 5.511407 5.791813 4.493959 1.410044 17 O 2.735021 4.495687 5.894097 2.491347 1.413276 18 H 4.021037 5.612606 5.936296 3.726500 3.155675 19 H 1.081146 2.432624 4.761592 1.800439 4.314900 16 17 18 19 16 O 0.000000 17 O 2.623476 0.000000 18 H 3.514770 3.960170 0.000000 19 H 5.280565 3.261675 5.101854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220042 0.7364721 0.6376606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9119829483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000521 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115200912059E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073466 -0.000084462 -0.000176739 2 6 0.000038739 0.000060372 -0.000082229 3 6 -0.000277084 0.000205053 0.000151139 4 6 -0.000483395 0.000185103 0.000224162 5 6 -0.000544153 0.000048977 0.000276206 6 6 -0.000229265 -0.000072303 0.000060569 7 1 -0.000043248 0.000039581 0.000030772 8 1 0.000034050 -0.000008454 -0.000030709 9 1 0.000020737 0.000010490 -0.000018429 10 6 -0.000394408 0.000376586 0.000352261 11 6 -0.000645742 0.000302993 0.000289223 12 1 -0.000066998 -0.000003388 0.000043285 13 1 -0.000018978 -0.000015263 0.000005397 14 1 -0.000050878 0.000032881 0.000016126 15 16 0.001073456 -0.000615840 -0.000701081 16 8 0.000195194 -0.000194842 -0.000343025 17 8 0.001418838 -0.000323969 -0.000177136 18 1 -0.000026324 0.000037048 0.000035782 19 1 -0.000074008 0.000019439 0.000044424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418838 RMS 0.000334073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006628178 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78444 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538859 -1.191466 -0.256493 2 6 0 -1.476877 -1.387528 0.549175 3 6 0 -0.599094 -0.282275 0.967669 4 6 0 -0.918694 1.071812 0.446012 5 6 0 -2.095821 1.197860 -0.428200 6 6 0 -2.857681 0.138085 -0.761348 7 1 0 1.093960 0.250187 2.173286 8 1 0 -3.189287 -2.010957 -0.560553 9 1 0 -1.223950 -2.378516 0.926419 10 6 0 0.453791 -0.523087 1.773298 11 6 0 -0.164950 2.151606 0.718772 12 1 0 -2.317452 2.198655 -0.800408 13 1 0 -3.724667 0.232148 -1.412729 14 1 0 0.727117 2.128088 1.330561 15 16 0 2.145807 -0.323539 -0.401107 16 8 0 1.821697 -1.445300 -1.190996 17 8 0 2.064005 1.081380 -0.524860 18 1 0 0.692786 -1.506221 2.151714 19 1 0 -0.372594 3.135583 0.321984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472149 0.000000 4 C 2.870693 2.523998 1.485874 0.000000 5 C 2.436112 2.832416 2.525756 1.471654 0.000000 6 C 1.457474 2.439587 2.875311 2.467637 1.347048 7 H 4.602126 3.453845 2.145567 2.776566 4.223804 8 H 1.089530 2.133661 3.468848 3.958818 3.392594 9 H 2.130107 1.090112 2.187778 3.496962 3.922451 10 C 3.677327 2.444016 1.347440 2.487791 3.782694 11 C 4.214584 3.778278 2.484796 1.344798 2.439968 12 H 3.440609 3.922837 3.497695 2.186290 1.090528 13 H 2.183964 3.394845 3.962339 3.468925 2.134252 14 H 4.919835 4.222287 2.774955 2.146354 3.453628 15 S 4.766582 3.893449 3.067529 3.472144 4.506307 16 O 4.466786 3.729896 3.445677 4.065144 4.786972 17 O 5.140448 4.448246 3.343545 3.136746 4.162579 18 H 4.042532 2.699937 2.137513 3.486050 4.663083 19 H 4.873469 4.661501 3.485680 2.138401 2.699456 6 7 8 9 10 6 C 0.000000 7 H 4.923424 0.000000 8 H 2.183727 5.561731 0.000000 9 H 3.442516 3.719874 2.491734 0.000000 10 C 4.222253 1.080629 4.575220 2.640953 0.000000 11 C 3.673666 2.704785 5.301908 4.656888 2.940893 12 H 2.130569 4.927181 4.305632 5.012802 4.659574 13 H 1.088490 6.006579 2.458528 4.305899 5.308546 14 H 4.602930 2.090759 6.003851 4.927421 2.701750 15 S 5.037634 2.839550 5.597860 4.164195 2.762386 16 O 4.958658 3.837013 5.082066 3.824958 3.392445 17 O 5.016844 2.985274 6.095974 4.988761 3.232434 18 H 4.878062 1.801770 4.762525 2.436416 1.080217 19 H 4.041567 3.728755 5.932918 5.612080 4.021827 11 12 13 14 15 11 C 0.000000 12 H 2.635030 0.000000 13 H 4.571564 2.494462 0.000000 14 H 1.081953 3.716908 5.562248 0.000000 15 S 3.566521 5.142138 5.982861 3.319915 0.000000 16 O 4.531194 5.528429 5.798720 4.508377 1.409723 17 O 2.767715 4.530054 5.917620 2.515045 1.412729 18 H 4.021037 5.612724 5.936419 3.726080 3.166529 19 H 1.081095 2.433119 4.761886 1.800455 4.339439 16 17 18 19 16 O 0.000000 17 O 2.624226 0.000000 18 H 3.528720 3.967363 0.000000 19 H 5.299860 3.297561 5.101891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176218 0.7321280 0.6342059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5458262477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000524 0.000276 0.000248 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116809324099E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061406 -0.000072825 -0.000155080 2 6 0.000047264 0.000056915 -0.000089410 3 6 -0.000246277 0.000188817 0.000121317 4 6 -0.000444189 0.000170008 0.000193925 5 6 -0.000511986 0.000043686 0.000258334 6 6 -0.000228754 -0.000065380 0.000076126 7 1 -0.000039759 0.000036374 0.000027279 8 1 0.000030852 -0.000006500 -0.000026812 9 1 0.000020931 0.000010999 -0.000019577 10 6 -0.000345697 0.000346795 0.000293300 11 6 -0.000586553 0.000276151 0.000239138 12 1 -0.000062697 -0.000004698 0.000040939 13 1 -0.000020036 -0.000014066 0.000008310 14 1 -0.000046726 0.000030673 0.000012939 15 16 0.000982390 -0.000573832 -0.000590834 16 8 0.000178649 -0.000161686 -0.000322301 17 8 0.001299817 -0.000312584 -0.000133958 18 1 -0.000021729 0.000034011 0.000029009 19 1 -0.000066904 0.000017141 0.000037357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299817 RMS 0.000303575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007148289 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.05024 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537610 -1.193133 -0.259494 2 6 0 -1.475926 -1.386502 0.547130 3 6 0 -0.603797 -0.278353 0.970091 4 6 0 -0.927563 1.075506 0.449873 5 6 0 -2.106221 1.199013 -0.422834 6 6 0 -2.862793 0.136693 -0.759763 7 1 0 1.085092 0.259102 2.178611 8 1 0 -3.183338 -2.014853 -0.567485 9 1 0 -1.218684 -2.377428 0.921638 10 6 0 0.446850 -0.515991 1.779152 11 6 0 -0.177018 2.157121 0.723487 12 1 0 -2.333060 2.200087 -0.791105 13 1 0 -3.730350 0.228810 -1.410689 14 1 0 0.716871 2.134717 1.332630 15 16 0 2.153329 -0.328216 -0.405410 16 8 0 1.824423 -1.447730 -1.195994 17 8 0 2.083853 1.077089 -0.526704 18 1 0 0.687988 -1.498256 2.158305 19 1 0 -0.389048 3.141472 0.330087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870919 2.524212 1.486064 0.000000 5 C 2.436214 2.832488 2.525892 1.471770 0.000000 6 C 1.457550 2.439568 2.875365 2.467733 1.347013 7 H 4.601881 3.453774 2.145162 2.775938 4.223201 8 H 1.089517 2.133647 3.468949 3.959022 3.392644 9 H 2.130069 1.090121 2.187818 3.497152 3.922532 10 C 3.677172 2.443917 1.347185 2.487741 3.782611 11 C 4.214599 3.778297 2.484852 1.344646 2.440051 12 H 3.440697 3.922904 3.497832 2.186351 1.090518 13 H 2.183987 3.394807 3.962406 3.469034 2.134232 14 H 4.919460 4.221889 2.774618 2.146008 3.453556 15 S 4.772241 3.898563 3.081596 3.491968 4.525096 16 O 4.468689 3.732899 3.457690 4.080322 4.801353 17 O 5.155892 4.460317 3.361708 3.165806 4.193134 18 H 4.042689 2.700166 2.137457 3.486115 4.663169 19 H 4.873677 4.661647 3.485818 2.138355 2.699763 6 7 8 9 10 6 C 0.000000 7 H 4.922887 0.000000 8 H 2.183774 5.561601 0.000000 9 H 3.442529 3.720034 2.491749 0.000000 10 C 4.222063 1.080597 4.575101 2.640886 0.000000 11 C 3.673629 2.704216 5.301880 4.656873 2.940946 12 H 2.130538 4.926500 4.305659 5.012880 4.659528 13 H 1.088506 6.006036 2.458502 4.305890 5.308371 14 H 4.602630 2.090264 6.003415 4.926940 2.701582 15 S 5.050068 2.857138 5.599198 4.163027 2.778424 16 O 4.966960 3.853290 5.078811 3.822198 3.408421 17 O 5.040632 2.997558 6.107787 4.993809 3.245713 18 H 4.878137 1.801780 4.762769 2.436737 1.080162 19 H 4.041767 3.728027 5.933075 5.612173 4.021884 11 12 13 14 15 11 C 0.000000 12 H 2.635214 0.000000 13 H 4.571571 2.494441 0.000000 14 H 1.081940 3.717069 5.562019 0.000000 15 S 3.589126 5.164181 5.994876 3.339196 0.000000 16 O 4.548090 5.545735 5.806236 4.522669 1.409437 17 O 2.800176 4.565102 5.941882 2.538569 1.412240 18 H 4.021034 5.612797 5.936512 3.725730 3.176295 19 H 1.081049 2.433611 4.762163 1.800473 4.363871 16 17 18 19 16 O 0.000000 17 O 2.624874 0.000000 18 H 3.541942 3.973677 0.000000 19 H 5.318755 3.333317 5.101908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136627 0.7278100 0.6307092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1867366104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118273290158E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050193 -0.000062187 -0.000135696 2 6 0.000053552 0.000053625 -0.000094820 3 6 -0.000218470 0.000173421 0.000095222 4 6 -0.000407584 0.000155834 0.000166795 5 6 -0.000480863 0.000038929 0.000241718 6 6 -0.000226777 -0.000059509 0.000088773 7 1 -0.000036567 0.000033236 0.000023977 8 1 0.000027800 -0.000004754 -0.000023359 9 1 0.000020798 0.000011619 -0.000020496 10 6 -0.000303131 0.000318864 0.000242748 11 6 -0.000532087 0.000251351 0.000195347 12 1 -0.000058502 -0.000005899 0.000038756 13 1 -0.000020694 -0.000013047 0.000010777 14 1 -0.000042756 0.000028456 0.000009786 15 16 0.000899301 -0.000532394 -0.000497503 16 8 0.000164173 -0.000133173 -0.000300935 17 8 0.001189972 -0.000300668 -0.000095794 18 1 -0.000017878 0.000031283 0.000023299 19 1 -0.000060482 0.000015013 0.000031404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189972 RMS 0.000276146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007792300 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.31605 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536484 -1.194746 -0.262355 2 6 0 -1.474763 -1.385445 0.544777 3 6 0 -0.608375 -0.274385 0.972166 4 6 0 -0.936492 1.079208 0.453511 5 6 0 -2.116938 1.200157 -0.417314 6 6 0 -2.868335 0.135328 -0.757761 7 1 0 1.076209 0.268122 2.183775 8 1 0 -3.177532 -2.018679 -0.574145 9 1 0 -1.212921 -2.376317 0.916255 10 6 0 0.440185 -0.508840 1.784477 11 6 0 -0.189015 2.162637 0.727689 12 1 0 -2.349139 2.201473 -0.781536 13 1 0 -3.736737 0.225504 -1.407857 14 1 0 0.706666 2.141481 1.334220 15 16 0 2.160892 -0.333005 -0.409375 16 8 0 1.827173 -1.449952 -1.201115 17 8 0 2.103793 1.072637 -0.528103 18 1 0 0.683661 -1.490278 2.164129 19 1 0 -0.405409 3.147268 0.337496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467532 1.472325 0.000000 4 C 2.871116 2.524396 1.486229 0.000000 5 C 2.436307 2.832551 2.526003 1.471876 0.000000 6 C 1.457618 2.439549 2.875402 2.467814 1.346983 7 H 4.601640 3.453701 2.144792 2.775362 4.222622 8 H 1.089504 2.133634 3.469035 3.959197 3.392692 9 H 2.130035 1.090130 2.187857 3.497312 3.922603 10 C 3.677030 2.443832 1.346958 2.487690 3.782516 11 C 4.214596 3.778292 2.484896 1.344512 2.440140 12 H 3.440777 3.922960 3.497943 2.186411 1.090508 13 H 2.184008 3.394770 3.962455 3.469131 2.134215 14 H 4.919094 4.221499 2.774315 2.145702 3.453505 15 S 4.778028 3.903334 3.095307 3.511795 4.544279 16 O 4.470783 3.735650 3.469438 4.095398 4.815956 17 O 5.171443 4.472057 3.379516 3.194830 4.224110 18 H 4.042833 2.700385 2.137411 3.486168 4.663222 19 H 4.873847 4.661756 3.485931 2.138313 2.700057 6 7 8 9 10 6 C 0.000000 7 H 4.922367 0.000000 8 H 2.183819 5.561465 0.000000 9 H 3.442541 3.720185 2.491765 0.000000 10 C 4.221875 1.080571 4.574996 2.640840 0.000000 11 C 3.673595 2.703732 5.301830 4.656827 2.941000 12 H 2.130512 4.925842 4.305685 5.012947 4.659457 13 H 1.088521 6.005504 2.458484 4.305881 5.308195 14 H 4.602354 2.089923 6.002980 4.926459 2.701470 15 S 5.062986 2.874425 5.600662 4.161133 2.793696 16 O 4.975688 3.869523 5.075787 3.818845 3.423915 17 O 5.064913 3.009561 6.119701 4.998204 3.258326 18 H 4.878187 1.801791 4.762999 2.437063 1.080110 19 H 4.041952 3.727388 5.933191 5.612221 4.021928 11 12 13 14 15 11 C 0.000000 12 H 2.635413 0.000000 13 H 4.571583 2.494425 0.000000 14 H 1.081930 3.717252 5.561814 0.000000 15 S 3.611538 5.186758 6.007572 3.358270 0.000000 16 O 4.564658 5.563321 5.814378 4.536722 1.409181 17 O 2.832328 4.600772 5.966857 2.561764 1.411802 18 H 4.021034 5.612828 5.936573 3.725446 3.185030 19 H 1.081007 2.434101 4.762426 1.800494 4.388168 16 17 18 19 16 O 0.000000 17 O 2.625438 0.000000 18 H 3.554450 3.979123 0.000000 19 H 5.337245 3.368894 5.101911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101307 0.7235207 0.6271756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8350548726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119606924933E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-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 0.000040009 -0.000052499 -0.000118557 2 6 0.000057683 0.000050528 -0.000098561 3 6 -0.000193630 0.000158875 0.000072700 4 6 -0.000373555 0.000142506 0.000142619 5 6 -0.000451020 0.000034670 0.000226538 6 6 -0.000223407 -0.000054520 0.000098792 7 1 -0.000033644 0.000030188 0.000020899 8 1 0.000024947 -0.000003190 -0.000020337 9 1 0.000020355 0.000012332 -0.000021176 10 6 -0.000265953 0.000292647 0.000199509 11 6 -0.000481574 0.000228288 0.000156676 12 1 -0.000054447 -0.000007016 0.000036787 13 1 -0.000020965 -0.000012181 0.000012846 14 1 -0.000038951 0.000026246 0.000006657 15 16 0.000823699 -0.000491912 -0.000418538 16 8 0.000151540 -0.000108506 -0.000279482 17 8 0.001088177 -0.000288311 -0.000062189 18 1 -0.000014662 0.000028816 0.000018496 19 1 -0.000054603 0.000013040 0.000026320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088177 RMS 0.000251393 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008575699 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.58186 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535494 -1.196302 -0.265078 2 6 0 -1.473403 -1.384356 0.542121 3 6 0 -0.612825 -0.270384 0.973892 4 6 0 -0.945461 1.082907 0.456918 5 6 0 -2.127964 1.201291 -0.411630 6 6 0 -2.874305 0.133991 -0.755341 7 1 0 1.067332 0.277219 2.188750 8 1 0 -3.171892 -2.022425 -0.580535 9 1 0 -1.206692 -2.375177 0.910280 10 6 0 0.433785 -0.501651 1.789287 11 6 0 -0.200904 2.168135 0.731347 12 1 0 -2.365676 2.202812 -0.771679 13 1 0 -3.743824 0.222234 -1.404231 14 1 0 0.696587 2.148332 1.335230 15 16 0 2.168496 -0.337885 -0.413021 16 8 0 1.829957 -1.451970 -1.206337 17 8 0 2.123788 1.068037 -0.529033 18 1 0 0.679773 -1.482301 2.169221 19 1 0 -0.421649 3.152964 0.344212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871285 2.524554 1.486373 0.000000 5 C 2.436393 2.832607 2.526093 1.471972 0.000000 6 C 1.457680 2.439531 2.875423 2.467884 1.346956 7 H 4.601401 3.453629 2.144452 2.774835 4.222061 8 H 1.089493 2.133624 3.469109 3.959343 3.392737 9 H 2.130006 1.090139 2.187894 3.497446 3.922667 10 C 3.676897 2.443759 1.346754 2.487640 3.782407 11 C 4.214572 3.778261 2.484931 1.344395 2.440235 12 H 3.440852 3.923009 3.498029 2.186469 1.090499 13 H 2.184028 3.394735 3.962486 3.469217 2.134201 14 H 4.918730 4.221110 2.774042 2.145433 3.453475 15 S 4.783961 3.907791 3.108670 3.531597 4.563840 16 O 4.473085 3.738164 3.480909 4.110349 4.830786 17 O 5.187081 4.483458 3.396941 3.223757 4.255459 18 H 4.042963 2.700596 2.137373 3.486210 4.663244 19 H 4.873981 4.661827 3.486023 2.138274 2.700339 6 7 8 9 10 6 C 0.000000 7 H 4.921858 0.000000 8 H 2.183861 5.561324 0.000000 9 H 3.442550 3.720333 2.491781 0.000000 10 C 4.221686 1.080552 4.574901 2.640818 0.000000 11 C 3.673562 2.703333 5.301755 4.656750 2.941059 12 H 2.130491 4.925199 4.305712 5.013005 4.659362 13 H 1.088535 6.004977 2.458470 4.305873 5.308011 14 H 4.602100 2.089740 6.002541 4.925971 2.701415 15 S 5.076386 2.891389 5.602275 4.158555 2.808238 16 O 4.984852 3.885655 5.073021 3.814921 3.438919 17 O 5.089655 3.021231 6.131708 5.001945 3.270266 18 H 4.878210 1.801803 4.763215 2.437399 1.080062 19 H 4.042120 3.726834 5.933266 5.612225 4.021967 11 12 13 14 15 11 C 0.000000 12 H 2.635627 0.000000 13 H 4.571598 2.494415 0.000000 14 H 1.081922 3.717457 5.561631 0.000000 15 S 3.633700 5.209846 6.020944 3.377007 0.000000 16 O 4.580849 5.581191 5.823157 4.550414 1.408952 17 O 2.864082 4.637012 5.992514 2.584457 1.411409 18 H 4.021039 5.612817 5.936599 3.725228 3.192798 19 H 1.080967 2.434592 4.762675 1.800515 4.412288 16 17 18 19 16 O 0.000000 17 O 2.625932 0.000000 18 H 3.566264 3.983715 0.000000 19 H 5.355311 3.404222 5.101909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070291 0.7192616 0.6236099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4910741532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000533 0.000284 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120822528576E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030876 -0.000043689 -0.000103507 2 6 0.000059864 0.000047604 -0.000100837 3 6 -0.000171599 0.000145164 0.000053466 4 6 -0.000341993 0.000129960 0.000121109 5 6 -0.000422549 0.000030867 0.000212837 6 6 -0.000218810 -0.000050248 0.000106547 7 1 -0.000030964 0.000027252 0.000018065 8 1 0.000022311 -0.000001779 -0.000017712 9 1 0.000019638 0.000013109 -0.000021650 10 6 -0.000233517 0.000268018 0.000162634 11 6 -0.000434420 0.000206727 0.000122174 12 1 -0.000050541 -0.000008087 0.000035049 13 1 -0.000020893 -0.000011448 0.000014579 14 1 -0.000035321 0.000024059 0.000003560 15 16 0.000754992 -0.000452725 -0.000351677 16 8 0.000140555 -0.000086997 -0.000258348 17 8 0.000993531 -0.000275568 -0.000032679 18 1 -0.000011996 0.000026573 0.000014468 19 1 -0.000049164 0.000011210 0.000021923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993531 RMS 0.000228975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009525111 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 5.84767 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534650 -1.197799 -0.267666 2 6 0 -1.471868 -1.383237 0.539166 3 6 0 -0.617149 -0.266361 0.975272 4 6 0 -0.954454 1.086595 0.460087 5 6 0 -2.139296 1.202415 -0.405764 6 6 0 -2.880702 0.132684 -0.752498 7 1 0 1.058477 0.286365 2.193513 8 1 0 -3.166437 -2.026084 -0.586667 9 1 0 -1.200031 -2.374006 0.903723 10 6 0 0.427636 -0.494445 1.793595 11 6 0 -0.212637 2.173593 0.734423 12 1 0 -2.382665 2.204107 -0.761501 13 1 0 -3.751609 0.219003 -1.399806 14 1 0 0.686728 2.155221 1.335544 15 16 0 2.176146 -0.342839 -0.416363 16 8 0 1.832787 -1.453784 -1.211642 17 8 0 2.143799 1.063304 -0.529471 18 1 0 0.676292 -1.474338 2.173616 19 1 0 -0.437727 3.158546 0.350219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467648 1.472463 0.000000 4 C 2.871428 2.524686 1.486499 0.000000 5 C 2.436473 2.832658 2.526162 1.472061 0.000000 6 C 1.457737 2.439513 2.875430 2.467943 1.346934 7 H 4.601164 3.453561 2.144141 2.774351 4.221510 8 H 1.089482 2.133616 3.469171 3.959461 3.392779 9 H 2.129982 1.090146 2.187930 3.497553 3.922723 10 C 3.676771 2.443698 1.346570 2.487590 3.782282 11 C 4.214524 3.778205 2.484958 1.344291 2.440334 12 H 3.440921 3.923051 3.498091 2.186527 1.090488 13 H 2.184046 3.394703 3.962501 3.469293 2.134190 14 H 4.918364 4.220716 2.773797 2.145196 3.453464 15 S 4.790060 3.911966 3.121698 3.551353 4.583772 16 O 4.475614 3.740461 3.492099 4.125156 4.845851 17 O 5.202789 4.494507 3.413956 3.252528 4.287139 18 H 4.043079 2.700800 2.137341 3.486243 4.663234 19 H 4.874075 4.661861 3.486097 2.138238 2.700611 6 7 8 9 10 6 C 0.000000 7 H 4.921354 0.000000 8 H 2.183901 5.561180 0.000000 9 H 3.442559 3.720483 2.491799 0.000000 10 C 4.221490 1.080536 4.574815 2.640819 0.000000 11 C 3.673529 2.703018 5.301651 4.656637 2.941126 12 H 2.130474 4.924561 4.305738 5.013054 4.659237 13 H 1.088548 6.004449 2.458463 4.305867 5.307816 14 H 4.601862 2.089720 6.002090 4.925467 2.701420 15 S 5.090267 2.908012 5.604062 4.155339 2.822090 16 O 4.994463 3.901634 5.070538 3.810455 3.453438 17 O 5.114822 3.032523 6.143793 5.005032 3.281529 18 H 4.878204 1.801815 4.763418 2.437749 1.080017 19 H 4.042271 3.726363 5.933296 5.612184 4.022006 11 12 13 14 15 11 C 0.000000 12 H 2.635857 0.000000 13 H 4.571616 2.494409 0.000000 14 H 1.081916 3.717683 5.561467 0.000000 15 S 3.655547 5.233433 6.034990 3.395269 0.000000 16 O 4.596606 5.599360 5.832589 4.563609 1.408745 17 O 2.895334 4.673772 6.018817 2.606458 1.411055 18 H 4.021054 5.612762 5.936587 3.725074 3.199664 19 H 1.080930 2.435089 4.762910 1.800536 4.436178 16 17 18 19 16 O 0.000000 17 O 2.626369 0.000000 18 H 3.577412 3.987466 0.000000 19 H 5.372916 3.439211 5.101905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043623 0.7150334 0.6200170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1550602822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121930883315E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022714 -0.000035643 -0.000090312 2 6 0.000060377 0.000044817 -0.000101933 3 6 -0.000152119 0.000132219 0.000037135 4 6 -0.000312726 0.000118160 0.000101940 5 6 -0.000395446 0.000027481 0.000200543 6 6 -0.000213242 -0.000046589 0.000112456 7 1 -0.000028513 0.000024442 0.000015481 8 1 0.000019892 -0.000000498 -0.000015441 9 1 0.000018689 0.000013935 -0.000021947 10 6 -0.000205290 0.000244873 0.000131312 11 6 -0.000390212 0.000186488 0.000091100 12 1 -0.000046783 -0.000009133 0.000033551 13 1 -0.000020521 -0.000010829 0.000016046 14 1 -0.000031890 0.000021908 0.000000497 15 16 0.000692578 -0.000415069 -0.000294920 16 8 0.000131041 -0.000068103 -0.000237863 17 8 0.000905337 -0.000262488 -0.000006816 18 1 -0.000009798 0.000024518 0.000011101 19 1 -0.000044088 0.000009510 0.000018070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905337 RMS 0.000208611 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010665680 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.11348 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533966 -1.199234 -0.270123 2 6 0 -1.470176 -1.382089 0.535916 3 6 0 -0.621350 -0.262329 0.976310 4 6 0 -0.963452 1.090260 0.463010 5 6 0 -2.150934 1.203527 -0.399697 6 6 0 -2.887527 0.131408 -0.749225 7 1 0 1.049655 0.295530 2.198048 8 1 0 -3.161185 -2.029646 -0.592556 9 1 0 -1.192974 -2.372800 0.896590 10 6 0 0.421720 -0.487240 1.797420 11 6 0 -0.224163 2.178985 0.736864 12 1 0 -2.400106 2.205361 -0.750959 13 1 0 -3.760092 0.215817 -1.394571 14 1 0 0.677193 2.162094 1.335036 15 16 0 2.183848 -0.347848 -0.419415 16 8 0 1.835677 -1.455389 -1.217014 17 8 0 2.163782 1.058451 -0.529391 18 1 0 0.673181 -1.466406 2.177351 19 1 0 -0.453589 3.163997 0.355483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467689 1.472520 0.000000 4 C 2.871547 2.524796 1.486609 0.000000 5 C 2.436548 2.832704 2.526214 1.472144 0.000000 6 C 1.457791 2.439497 2.875423 2.467990 1.346914 7 H 4.600927 3.453497 2.143854 2.773906 4.220961 8 H 1.089472 2.133609 3.469223 3.959553 3.392817 9 H 2.129961 1.090153 2.187966 3.497635 3.922775 10 C 3.676650 2.443649 1.346404 2.487541 3.782138 11 C 4.214449 3.778119 2.484976 1.344198 2.440438 12 H 3.440987 3.923087 3.498131 2.186583 1.090478 13 H 2.184064 3.394672 3.962499 3.469359 2.134182 14 H 4.917988 4.220310 2.773576 2.144988 3.453470 15 S 4.796345 3.915892 3.134406 3.571040 4.604074 16 O 4.478393 3.742566 3.503005 4.139799 4.861164 17 O 5.218545 4.505194 3.430533 3.281077 4.319103 18 H 4.043180 2.701000 2.137314 3.486269 4.663191 19 H 4.874130 4.661856 3.486155 2.138203 2.700874 6 7 8 9 10 6 C 0.000000 7 H 4.920850 0.000000 8 H 2.183939 5.561033 0.000000 9 H 3.442568 3.720640 2.491819 0.000000 10 C 4.221285 1.080525 4.574736 2.640846 0.000000 11 C 3.673492 2.702790 5.301512 4.656485 2.941207 12 H 2.130461 4.923916 4.305766 5.013097 4.659082 13 H 1.088561 6.003910 2.458460 4.305862 5.307603 14 H 4.601636 2.089876 6.001620 4.924938 2.701488 15 S 5.104636 2.924285 5.606050 4.151533 2.835292 16 O 5.004539 3.917422 5.068367 3.805481 3.467477 17 O 5.140376 3.043395 6.155941 5.007466 3.292110 18 H 4.878166 1.801827 4.763610 2.438120 1.079975 19 H 4.042404 3.725976 5.933278 5.612095 4.022050 11 12 13 14 15 11 C 0.000000 12 H 2.636104 0.000000 13 H 4.571634 2.494410 0.000000 14 H 1.081913 3.717932 5.561317 0.000000 15 S 3.677007 5.257512 6.049717 3.412905 0.000000 16 O 4.611860 5.617843 5.842695 4.576159 1.408558 17 O 2.925967 4.711006 6.045730 2.627559 1.410736 18 H 4.021083 5.612661 5.936532 3.724986 3.205695 19 H 1.080896 2.435596 4.763131 1.800556 4.459776 16 17 18 19 16 O 0.000000 17 O 2.626761 0.000000 18 H 3.587929 3.990395 0.000000 19 H 5.390011 3.473753 5.101906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021364 0.7108362 0.6164016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8272786533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000535 0.000284 0.000167 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122941558398E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015420 -0.000028278 -0.000078732 2 6 0.000059494 0.000042124 -0.000102115 3 6 -0.000134921 0.000119993 0.000023316 4 6 -0.000285579 0.000107091 0.000084776 5 6 -0.000369673 0.000024486 0.000189587 6 6 -0.000206976 -0.000043448 0.000116912 7 1 -0.000026279 0.000021770 0.000013155 8 1 0.000017666 0.000000676 -0.000013473 9 1 0.000017555 0.000014798 -0.000022118 10 6 -0.000180793 0.000223118 0.000104812 11 6 -0.000348647 0.000167420 0.000062867 12 1 -0.000043156 -0.000010184 0.000032276 13 1 -0.000019892 -0.000010314 0.000017313 14 1 -0.000028691 0.000019804 -0.000002536 15 16 0.000635864 -0.000379120 -0.000246574 16 8 0.000122846 -0.000051371 -0.000218248 17 8 0.000823101 -0.000249132 0.000015816 18 1 -0.000008007 0.000022626 0.000008302 19 1 -0.000039332 0.000007942 0.000014663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823101 RMS 0.000190074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012029972 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37929 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533457 -1.200604 -0.272452 2 6 0 -1.468350 -1.380914 0.532371 3 6 0 -0.625433 -0.258302 0.977006 4 6 0 -0.972436 1.093889 0.465675 5 6 0 -2.162878 1.204629 -0.393404 6 6 0 -2.894787 0.130169 -0.745508 7 1 0 1.040870 0.304681 2.202348 8 1 0 -3.156157 -2.033102 -0.598214 9 1 0 -1.185554 -2.371558 0.888880 10 6 0 0.416018 -0.480060 1.800778 11 6 0 -0.235420 2.184283 0.738610 12 1 0 -2.417999 2.206577 -0.740006 13 1 0 -3.769282 0.212684 -1.388502 14 1 0 0.668089 2.168895 1.333564 15 16 0 2.191608 -0.352894 -0.422187 16 8 0 1.838643 -1.456780 -1.222441 17 8 0 2.183692 1.053498 -0.528764 18 1 0 0.670398 -1.458523 2.180462 19 1 0 -0.469171 3.169296 0.359957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467719 1.472572 0.000000 4 C 2.871640 2.524882 1.486704 0.000000 5 C 2.436617 2.832748 2.526247 1.472220 0.000000 6 C 1.457841 2.439482 2.875402 2.468027 1.346898 7 H 4.600688 3.453438 2.143589 2.773496 4.220406 8 H 1.089463 2.133604 3.469265 3.959618 3.392853 9 H 2.129945 1.090160 2.188003 3.497692 3.922821 10 C 3.676530 2.443611 1.346253 2.487493 3.781972 11 C 4.214343 3.778000 2.484987 1.344115 2.440548 12 H 3.441049 3.923119 3.498149 2.186640 1.090468 13 H 2.184082 3.394643 3.962480 3.469415 2.134176 14 H 4.917592 4.219885 2.773376 2.144806 3.453492 15 S 4.802840 3.919604 3.146809 3.590635 4.624744 16 O 4.481447 3.744506 3.513629 4.154253 4.876737 17 O 5.234326 4.515504 3.446642 3.309333 4.351302 18 H 4.043266 2.701198 2.137292 3.486288 4.663112 19 H 4.874141 4.661812 3.486200 2.138169 2.701132 6 7 8 9 10 6 C 0.000000 7 H 4.920336 0.000000 8 H 2.183976 5.560882 0.000000 9 H 3.442578 3.720809 2.491842 0.000000 10 C 4.221064 1.080517 4.574663 2.640901 0.000000 11 C 3.673449 2.702655 5.301334 4.656289 2.941308 12 H 2.130452 4.923253 4.305794 5.013134 4.658889 13 H 1.088573 6.003351 2.458462 4.305860 5.307366 14 H 4.601417 2.090226 6.001117 4.924374 2.701627 15 S 5.119503 2.940201 5.608269 4.147183 2.847887 16 O 5.015101 3.932984 5.066541 3.800035 3.481048 17 O 5.166282 3.053807 6.168137 5.009246 3.302005 18 H 4.878093 1.801837 4.763791 2.438519 1.079935 19 H 4.042519 3.725673 5.933206 5.611954 4.022104 11 12 13 14 15 11 C 0.000000 12 H 2.636372 0.000000 13 H 4.571651 2.494418 0.000000 14 H 1.081913 3.718206 5.561175 0.000000 15 S 3.697997 5.282081 6.065135 3.429751 0.000000 16 O 4.626532 5.636660 5.853505 4.587905 1.408387 17 O 2.955844 4.748661 6.073221 2.647533 1.410447 18 H 4.021129 5.612512 5.936430 3.724970 3.210962 19 H 1.080864 2.436119 4.763339 1.800576 4.483003 16 17 18 19 16 O 0.000000 17 O 2.627116 0.000000 18 H 3.597853 3.992520 0.000000 19 H 5.406529 3.507721 5.101918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003607 0.7066698 0.6127685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5080275815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123863195126E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008857 -0.000021492 -0.000068512 2 6 0.000057481 0.000039487 -0.000101662 3 6 -0.000119744 0.000108431 0.000011652 4 6 -0.000260370 0.000096772 0.000069303 5 6 -0.000345164 0.000021869 0.000179873 6 6 -0.000200287 -0.000040783 0.000120278 7 1 -0.000024250 0.000019238 0.000011075 8 1 0.000015619 0.000001748 -0.000011772 9 1 0.000016272 0.000015696 -0.000022204 10 6 -0.000159604 0.000202687 0.000082478 11 6 -0.000309531 0.000149382 0.000037016 12 1 -0.000039649 -0.000011250 0.000031218 13 1 -0.000019047 -0.000009893 0.000018452 14 1 -0.000025777 0.000017754 -0.000005540 15 16 0.000584305 -0.000345041 -0.000205235 16 8 0.000115848 -0.000036430 -0.000199640 17 8 0.000746472 -0.000235546 0.000035607 18 1 -0.000006571 0.000020873 0.000005997 19 1 -0.000034858 0.000006499 0.000011619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746472 RMS 0.000173191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013651927 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.64509 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533140 -1.201906 -0.274655 2 6 0 -1.466409 -1.379717 0.528529 3 6 0 -0.629401 -0.254296 0.977361 4 6 0 -0.981382 1.097468 0.468066 5 6 0 -2.175126 1.205719 -0.386859 6 6 0 -2.902491 0.128971 -0.741328 7 1 0 1.032122 0.313785 2.206407 8 1 0 -3.151380 -2.036441 -0.603654 9 1 0 -1.177806 -2.370284 0.880586 10 6 0 0.410507 -0.472928 1.803688 11 6 0 -0.246339 2.189454 0.739586 12 1 0 -2.436343 2.207758 -0.728589 13 1 0 -3.779195 0.209616 -1.381564 14 1 0 0.659536 2.175564 1.330975 15 16 0 2.199433 -0.357958 -0.424684 16 8 0 1.841705 -1.457943 -1.227913 17 8 0 2.203477 1.048463 -0.527558 18 1 0 0.667898 -1.450711 2.182988 19 1 0 -0.484394 3.174415 0.363573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467739 1.472619 0.000000 4 C 2.871708 2.524946 1.486788 0.000000 5 C 2.436683 2.832789 2.526264 1.472291 0.000000 6 C 1.457888 2.439468 2.875366 2.468052 1.346883 7 H 4.600444 3.453387 2.143345 2.773119 4.219836 8 H 1.089453 2.133600 3.469298 3.959654 3.392885 9 H 2.129934 1.090165 2.188040 3.497722 3.922864 10 C 3.676408 2.443586 1.346115 2.487446 3.781779 11 C 4.214199 3.777843 2.484993 1.344041 2.440663 12 H 3.441109 3.923148 3.498145 2.186696 1.090457 13 H 2.184100 3.394615 3.962442 3.469462 2.134173 14 H 4.917167 4.219430 2.773197 2.144648 3.453529 15 S 4.809575 3.923137 3.158920 3.610104 4.645782 16 O 4.484811 3.746309 3.523970 4.168488 4.892586 17 O 5.250111 4.525422 3.462247 3.337214 4.383685 18 H 4.043335 2.701397 2.137272 3.486302 4.662995 19 H 4.874103 4.661725 3.486233 2.138136 2.701386 6 7 8 9 10 6 C 0.000000 7 H 4.919805 0.000000 8 H 2.184012 5.560727 0.000000 9 H 3.442589 3.720995 2.491869 0.000000 10 C 4.220823 1.080511 4.574594 2.640988 0.000000 11 C 3.673397 2.702621 5.301108 4.656042 2.941435 12 H 2.130449 4.922559 4.305823 5.013165 4.658654 13 H 1.088584 6.002762 2.458469 4.305860 5.307099 14 H 4.601198 2.090795 6.000571 4.923760 2.701848 15 S 5.134881 2.955756 5.610752 4.142333 2.859915 16 O 5.026178 3.948290 5.065102 3.794150 3.494164 17 O 5.192502 3.063722 6.180365 5.010367 3.311205 18 H 4.877981 1.801847 4.763963 2.438953 1.079897 19 H 4.042614 3.725461 5.933073 5.611756 4.022174 11 12 13 14 15 11 C 0.000000 12 H 2.636663 0.000000 13 H 4.571664 2.494433 0.000000 14 H 1.081916 3.718509 5.561038 0.000000 15 S 3.718418 5.307135 6.081263 3.445629 0.000000 16 O 4.640526 5.655828 5.865056 4.598674 1.408230 17 O 2.984813 4.786680 6.101258 2.666131 1.410185 18 H 4.021199 5.612307 5.936274 3.725032 3.215534 19 H 1.080834 2.436668 4.763533 1.800595 4.505767 16 17 18 19 16 O 0.000000 17 O 2.627441 0.000000 18 H 3.607231 3.993862 0.000000 19 H 5.422389 3.540965 5.101944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990480 0.7025346 0.6091229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1976749217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124703754416E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002908 -0.000015216 -0.000059430 2 6 0.000054553 0.000036877 -0.000100814 3 6 -0.000106331 0.000097492 0.000001789 4 6 -0.000236951 0.000087268 0.000055260 5 6 -0.000321851 0.000019627 0.000171338 6 6 -0.000193410 -0.000038560 0.000122855 7 1 -0.000022420 0.000016857 0.000009231 8 1 0.000013717 0.000002732 -0.000010293 9 1 0.000014872 0.000016630 -0.000022248 10 6 -0.000141361 0.000183524 0.000063744 11 6 -0.000272762 0.000132234 0.000013193 12 1 -0.000036241 -0.000012346 0.000030365 13 1 -0.000018008 -0.000009564 0.000019522 14 1 -0.000023206 0.000015757 -0.000008533 15 16 0.000537418 -0.000312937 -0.000169722 16 8 0.000109932 -0.000023004 -0.000182143 17 8 0.000675217 -0.000221780 0.000052901 18 1 -0.000005432 0.000019235 0.000004111 19 1 -0.000030643 0.000005176 0.000008874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675217 RMS 0.000157832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015581645 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 6.91089 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533038 -1.203135 -0.276729 2 6 0 -1.464377 -1.378504 0.524384 3 6 0 -0.633256 -0.250331 0.977371 4 6 0 -0.990261 1.100979 0.470162 5 6 0 -2.187677 1.206797 -0.380035 6 6 0 -2.910652 0.127822 -0.736658 7 1 0 1.023409 0.322802 2.210226 8 1 0 -3.146887 -2.039649 -0.608881 9 1 0 -1.169762 -2.368982 0.871692 10 6 0 0.405166 -0.465873 1.806167 11 6 0 -0.256840 2.194462 0.739704 12 1 0 -2.455132 2.208908 -0.716656 13 1 0 -3.789852 0.206628 -1.373708 14 1 0 0.651658 2.182036 1.327101 15 16 0 2.207328 -0.363019 -0.426908 16 8 0 1.844883 -1.458865 -1.233420 17 8 0 2.223080 1.043372 -0.525739 18 1 0 0.665635 -1.442995 2.184967 19 1 0 -0.499166 3.179323 0.366249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472662 0.000000 4 C 2.871750 2.524987 1.486861 0.000000 5 C 2.436744 2.832828 2.526262 1.472357 0.000000 6 C 1.457934 2.439457 2.875313 2.468066 1.346871 7 H 4.600190 3.453344 2.143117 2.772770 4.219238 8 H 1.089444 2.133598 3.469321 3.959660 3.392914 9 H 2.129928 1.090169 2.188079 3.497725 3.922903 10 C 3.676283 2.443574 1.345988 2.487400 3.781553 11 C 4.214010 3.777643 2.484993 1.343973 2.440784 12 H 3.441168 3.923174 3.498116 2.186752 1.090445 13 H 2.184119 3.394588 3.962384 3.469500 2.134172 14 H 4.916700 4.218933 2.773035 2.144511 3.453581 15 S 4.816577 3.926523 3.170743 3.629408 4.667182 16 O 4.488524 3.748004 3.534023 4.182467 4.908722 17 O 5.265876 4.534929 3.477306 3.364624 4.416187 18 H 4.043389 2.701601 2.137253 3.486310 4.662834 19 H 4.874012 4.661590 3.486256 2.138103 2.701641 6 7 8 9 10 6 C 0.000000 7 H 4.919245 0.000000 8 H 2.184047 5.560566 0.000000 9 H 3.442603 3.721206 2.491902 0.000000 10 C 4.220555 1.080507 4.574528 2.641111 0.000000 11 C 3.673331 2.702699 5.300824 4.655735 2.941595 12 H 2.130450 4.921816 4.305853 5.013192 4.658368 13 H 1.088594 6.002130 2.458480 4.305864 5.306792 14 H 4.600972 2.091617 5.999965 4.923082 2.702163 15 S 5.150785 2.970941 5.613538 4.137026 2.871409 16 O 5.037803 3.963313 5.064101 3.787861 3.506837 17 O 5.218996 3.073099 6.192614 5.010823 3.319701 18 H 4.877826 1.801854 4.764126 2.439432 1.079861 19 H 4.042688 3.725345 5.932872 5.611493 4.022268 11 12 13 14 15 11 C 0.000000 12 H 2.636983 0.000000 13 H 4.571670 2.494457 0.000000 14 H 1.081923 3.718844 5.560900 0.000000 15 S 3.738157 5.332663 6.098122 3.460341 0.000000 16 O 4.653735 5.675361 5.877396 4.608276 1.408086 17 O 3.012699 4.824996 6.129807 2.683084 1.409947 18 H 4.021298 5.612040 5.936058 3.725182 3.219481 19 H 1.080806 2.437251 4.763715 1.800614 4.527957 16 17 18 19 16 O 0.000000 17 O 2.627743 0.000000 18 H 3.616109 3.994444 0.000000 19 H 5.437490 3.573311 5.101992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982152 0.6984318 0.6054709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8966942840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125470719333E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002513 -0.000009382 -0.000051287 2 6 0.000050877 0.000034275 -0.000099779 3 6 -0.000094475 0.000087156 -0.000006549 4 6 -0.000215198 0.000078677 0.000042429 5 6 -0.000299647 0.000017774 0.000163918 6 6 -0.000186584 -0.000036770 0.000124918 7 1 -0.000020773 0.000014623 0.000007602 8 1 0.000011943 0.000003620 -0.000009011 9 1 0.000013381 0.000017604 -0.000022285 10 6 -0.000125724 0.000165588 0.000048082 11 6 -0.000238272 0.000115823 -0.000008897 12 1 -0.000032915 -0.000013478 0.000029707 13 1 -0.000016787 -0.000009327 0.000020583 14 1 -0.000021049 0.000013807 -0.000011536 15 16 0.000494795 -0.000282889 -0.000139096 16 8 0.000105005 -0.000010837 -0.000165789 17 8 0.000609165 -0.000207934 0.000068022 18 1 -0.000004550 0.000017696 0.000002586 19 1 -0.000026680 0.000003974 0.000006383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609165 RMS 0.000143904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017883136 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.17668 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533178 -1.204285 -0.278670 2 6 0 -1.462277 -1.377282 0.519929 3 6 0 -0.637000 -0.246431 0.977030 4 6 0 -0.999039 1.104402 0.471936 5 6 0 -2.200521 1.207864 -0.372906 6 6 0 -2.919283 0.126731 -0.731466 7 1 0 1.014728 0.331687 2.213807 8 1 0 -3.142719 -2.042708 -0.613895 9 1 0 -1.161460 -2.367661 0.862179 10 6 0 0.399972 -0.458931 1.808233 11 6 0 -0.266834 2.199263 0.738867 12 1 0 -2.474350 2.210030 -0.704152 13 1 0 -3.801279 0.203741 -1.364875 14 1 0 0.644589 2.188237 1.321764 15 16 0 2.215294 -0.368052 -0.428857 16 8 0 1.848198 -1.459526 -1.238952 17 8 0 2.242434 1.038252 -0.523268 18 1 0 0.663556 -1.435410 2.186436 19 1 0 -0.513381 3.183983 0.367889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472701 0.000000 4 C 2.871764 2.525005 1.486924 0.000000 5 C 2.436802 2.832867 2.526241 1.472420 0.000000 6 C 1.457979 2.439449 2.875243 2.468067 1.346861 7 H 4.599922 3.453310 2.142905 2.772446 4.218600 8 H 1.089436 2.133597 3.469335 3.959634 3.392938 9 H 2.129927 1.090172 2.188119 3.497698 3.922940 10 C 3.676151 2.443577 1.345870 2.487354 3.781287 11 C 4.213768 3.777393 2.484988 1.343911 2.440913 12 H 3.441227 3.923197 3.498061 2.186810 1.090433 13 H 2.184139 3.394563 3.962302 3.469527 2.134173 14 H 4.916177 4.218383 2.772891 2.144393 3.453648 15 S 4.823880 3.929792 3.182277 3.648490 4.688929 16 O 4.492631 3.749622 3.543781 4.196143 4.925152 17 O 5.281597 4.544002 3.491768 3.391453 4.448733 18 H 4.043424 2.701812 2.137236 3.486313 4.662624 19 H 4.873860 4.661401 3.486269 2.138070 2.701900 6 7 8 9 10 6 C 0.000000 7 H 4.918646 0.000000 8 H 2.184081 5.560397 0.000000 9 H 3.442620 3.721447 2.491942 0.000000 10 C 4.220252 1.080505 4.574463 2.641276 0.000000 11 C 3.673249 2.702904 5.300472 4.655358 2.941797 12 H 2.130457 4.921008 4.305885 5.013215 4.658021 13 H 1.088603 6.001438 2.458497 4.305871 5.306436 14 H 4.600733 2.092731 5.999282 4.922321 2.702589 15 S 5.167230 2.985743 5.616673 4.131304 2.882399 16 O 5.050012 3.978022 5.063600 3.781204 3.519074 17 O 5.245716 3.081895 6.204869 5.010609 3.327480 18 H 4.877619 1.801860 4.764283 2.439966 1.079826 19 H 4.042739 3.725335 5.932590 5.611157 4.022391 11 12 13 14 15 11 C 0.000000 12 H 2.637337 0.000000 13 H 4.571668 2.494492 0.000000 14 H 1.081934 3.719219 5.560756 0.000000 15 S 3.757079 5.358643 6.115737 3.473673 0.000000 16 O 4.666033 5.695267 5.890577 4.616505 1.407952 17 O 3.039302 4.863521 6.158830 2.698096 1.409731 18 H 4.021433 5.611701 5.935772 3.725431 3.222871 19 H 1.080779 2.437880 4.763884 1.800634 4.549442 16 17 18 19 16 O 0.000000 17 O 2.628026 0.000000 18 H 3.624533 3.994290 0.000000 19 H 5.451712 3.604558 5.102066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978832 0.6943639 0.6018201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6057044258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126171251871E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007476 -0.000003939 -0.000043907 2 6 0.000046581 0.000031659 -0.000098738 3 6 -0.000083986 0.000077419 -0.000013622 4 6 -0.000194983 0.000071128 0.000030638 5 6 -0.000278495 0.000016331 0.000157600 6 6 -0.000179963 -0.000035402 0.000126651 7 1 -0.000019303 0.000012545 0.000006171 8 1 0.000010271 0.000004416 -0.000007891 9 1 0.000011810 0.000018620 -0.000022338 10 6 -0.000112386 0.000148845 0.000035036 11 6 -0.000206070 0.000099978 -0.000029493 12 1 -0.000029658 -0.000014641 0.000029236 13 1 -0.000015384 -0.000009181 0.000021683 14 1 -0.000019383 0.000011889 -0.000014581 15 16 0.000456099 -0.000254966 -0.000112560 16 8 0.000100982 0.000000236 -0.000150616 17 8 0.000548183 -0.000194064 0.000081258 18 1 -0.000003880 0.000016237 0.000001367 19 1 -0.000022958 0.000002889 0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548183 RMS 0.000131340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020633162 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.44247 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.533589 -1.205350 -0.280468 2 6 0 -1.460134 -1.376065 0.515157 3 6 0 -0.640631 -0.242623 0.976329 4 6 0 -1.007672 1.107712 0.473357 5 6 0 -2.213642 1.208916 -0.365445 6 6 0 -2.928397 0.125708 -0.725717 7 1 0 1.006078 0.340387 2.217151 8 1 0 -3.138928 -2.045601 -0.618690 9 1 0 -1.152940 -2.366332 0.852026 10 6 0 0.394905 -0.452141 1.809899 11 6 0 -0.276220 2.203810 0.736969 12 1 0 -2.493970 2.211128 -0.691028 13 1 0 -3.813502 0.200978 -1.354999 14 1 0 0.638470 2.194089 1.314781 15 16 0 2.223329 -0.373030 -0.430524 16 8 0 1.851672 -1.459902 -1.244499 17 8 0 2.261462 1.033139 -0.520108 18 1 0 0.661611 -1.427994 2.187431 19 1 0 -0.526915 3.188352 0.368381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472738 0.000000 4 C 2.871747 2.524998 1.486978 0.000000 5 C 2.436857 2.832907 2.526200 1.472479 0.000000 6 C 1.458025 2.439444 2.875152 2.468054 1.346852 7 H 4.599635 3.453287 2.142706 2.772146 4.217907 8 H 1.089427 2.133597 3.469338 3.959571 3.392959 9 H 2.129933 1.090174 2.188162 3.497639 3.922974 10 C 3.676008 2.443596 1.345760 2.487310 3.780972 11 C 4.213462 3.777082 2.484979 1.343854 2.441051 12 H 3.441286 3.923219 3.497976 2.186870 1.090420 13 H 2.184160 3.394538 3.962195 3.469544 2.134176 14 H 4.915583 4.217764 2.772762 2.144292 3.453732 15 S 4.831515 3.932974 3.193510 3.667283 4.710998 16 O 4.497183 3.751196 3.553227 4.209456 4.941872 17 O 5.297242 4.552616 3.505572 3.417568 4.481225 18 H 4.043439 2.702036 2.137220 3.486311 4.662355 19 H 4.873639 4.661152 3.486275 2.138038 2.702168 6 7 8 9 10 6 C 0.000000 7 H 4.917992 0.000000 8 H 2.184116 5.560216 0.000000 9 H 3.442642 3.721727 2.491991 0.000000 10 C 4.219904 1.080504 4.574399 2.641490 0.000000 11 C 3.673145 2.703252 5.300037 4.654898 2.942051 12 H 2.130470 4.920112 4.305919 5.013234 4.657600 13 H 1.088611 6.000670 2.458520 4.305883 5.306019 14 H 4.600474 2.094186 5.998500 4.921456 2.703146 15 S 5.184222 3.000141 5.620204 4.125213 2.892902 16 O 5.062840 3.992379 5.063671 3.774219 3.530878 17 O 5.272603 3.090062 6.217119 5.009721 3.334520 18 H 4.877353 1.801864 4.764436 2.440570 1.079792 19 H 4.042765 3.725442 5.932215 5.610733 4.022551 11 12 13 14 15 11 C 0.000000 12 H 2.637734 0.000000 13 H 4.571655 2.494539 0.000000 14 H 1.081951 3.719642 5.560599 0.000000 15 S 3.775035 5.385038 6.134123 3.485393 0.000000 16 O 4.677277 5.715539 5.904653 4.623140 1.407826 17 O 3.064399 4.902143 6.188273 2.710854 1.409536 18 H 4.021613 5.611277 5.935402 3.725794 3.225771 19 H 1.080753 2.438569 4.764041 1.800654 4.570069 16 17 18 19 16 O 0.000000 17 O 2.628293 0.000000 18 H 3.632548 3.993428 0.000000 19 H 5.464917 3.634474 5.102175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980756 0.6903356 0.5981800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3254965311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126812305225E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012020 0.000001134 -0.000037139 2 6 0.000041732 0.000029034 -0.000097823 3 6 -0.000074699 0.000068297 -0.000019639 4 6 -0.000176204 0.000064793 0.000019750 5 6 -0.000258315 0.000015312 0.000152370 6 6 -0.000173695 -0.000034426 0.000128221 7 1 -0.000017992 0.000010625 0.000004915 8 1 0.000008688 0.000005108 -0.000006917 9 1 0.000010177 0.000019668 -0.000022426 10 6 -0.000101066 0.000133266 0.000024185 11 6 -0.000176192 0.000084503 -0.000048794 12 1 -0.000026451 -0.000015826 0.000028942 13 1 -0.000013790 -0.000009125 0.000022864 14 1 -0.000018287 0.000009979 -0.000017702 15 16 0.000421067 -0.000229181 -0.000089492 16 8 0.000097779 0.000010368 -0.000136628 17 8 0.000492131 -0.000180289 0.000092898 18 1 -0.000003384 0.000014842 0.000000410 19 1 -0.000019481 0.000001915 0.000002006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492131 RMS 0.000120094 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023925797 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70824 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.534305 -1.206322 -0.282112 2 6 0 -1.457977 -1.374862 0.510062 3 6 0 -0.644145 -0.238938 0.975260 4 6 0 -1.016111 1.110883 0.474390 5 6 0 -2.227012 1.209955 -0.357635 6 6 0 -2.938000 0.124768 -0.719375 7 1 0 0.997462 0.348843 2.220259 8 1 0 -3.135571 -2.048302 -0.623254 9 1 0 -1.144253 -2.365009 0.841218 10 6 0 0.389947 -0.445552 1.811178 11 6 0 -0.284890 2.208047 0.733897 12 1 0 -2.513942 2.212205 -0.677244 13 1 0 -3.826537 0.198368 -1.344014 14 1 0 0.633442 2.199502 1.305966 15 16 0 2.231424 -0.377920 -0.431899 16 8 0 1.855326 -1.459970 -1.250046 17 8 0 2.280074 1.028072 -0.516221 18 1 0 0.659747 -1.420798 2.187987 19 1 0 -0.539633 3.192380 0.367607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472772 0.000000 4 C 2.871697 2.524965 1.487025 0.000000 5 C 2.436909 2.832948 2.526137 1.472536 0.000000 6 C 1.458071 2.439442 2.875037 2.468026 1.346844 7 H 4.599323 3.453276 2.142518 2.771866 4.217141 8 H 1.089417 2.133599 3.469330 3.959467 3.392974 9 H 2.129946 1.090173 2.188209 3.497543 3.923007 10 C 3.675850 2.443633 1.345657 2.487265 3.780598 11 C 4.213081 3.776702 2.484966 1.343799 2.441202 12 H 3.441347 3.923240 3.497858 2.186931 1.090405 13 H 2.184183 3.394514 3.962056 3.469549 2.134182 14 H 4.914900 4.217057 2.772649 2.144209 3.453833 15 S 4.839510 3.936098 3.204420 3.685699 4.733340 16 O 4.502232 3.752759 3.562339 4.222335 4.958868 17 O 5.312773 4.560743 3.518648 3.442819 4.513541 18 H 4.043433 2.702276 2.137202 3.486304 4.662019 19 H 4.873339 4.660832 3.486274 2.138005 2.702450 6 7 8 9 10 6 C 0.000000 7 H 4.917267 0.000000 8 H 2.184150 5.560021 0.000000 9 H 3.442669 3.722055 2.492052 0.000000 10 C 4.219501 1.080503 4.574335 2.641762 0.000000 11 C 3.673015 2.703764 5.299504 4.654339 2.942367 12 H 2.130491 4.919105 4.305956 5.013249 4.657089 13 H 1.088618 5.999804 2.458548 4.305901 5.305525 14 H 4.600187 2.096039 5.997598 4.920463 2.703856 15 S 5.201757 3.014098 5.624182 4.118804 2.902930 16 O 5.076315 4.006339 5.064391 3.766956 3.542241 17 O 5.299577 3.097542 6.229345 5.008159 3.340798 18 H 4.877019 1.801866 4.764585 2.441258 1.079760 19 H 4.042764 3.725679 5.931733 5.610210 4.022756 11 12 13 14 15 11 C 0.000000 12 H 2.638183 0.000000 13 H 4.571628 2.494600 0.000000 14 H 1.081975 3.720122 5.560426 0.000000 15 S 3.791852 5.411787 6.153288 3.495257 0.000000 16 O 4.687313 5.736155 5.919669 4.627951 1.407709 17 O 3.087746 4.940717 6.218066 2.721031 1.409359 18 H 4.021844 5.610754 5.934936 3.726288 3.228245 19 H 1.080729 2.439335 4.764189 1.800675 4.589663 16 17 18 19 16 O 0.000000 17 O 2.628547 0.000000 18 H 3.640194 3.991887 0.000000 19 H 5.476951 3.662803 5.102324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988180 0.6863542 0.5945624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0570582814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000520 0.000250 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127400694716E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016190 0.000005855 -0.000030840 2 6 0.000036418 0.000026416 -0.000097136 3 6 -0.000066507 0.000059792 -0.000024791 4 6 -0.000158712 0.000059854 0.000009680 5 6 -0.000239041 0.000014724 0.000148212 6 6 -0.000167864 -0.000033798 0.000129725 7 1 -0.000016818 0.000008871 0.000003808 8 1 0.000007181 0.000005688 -0.000006068 9 1 0.000008495 0.000020732 -0.000022559 10 6 -0.000091486 0.000118826 0.000015161 11 6 -0.000148727 0.000069180 -0.000066975 12 1 -0.000023301 -0.000017007 0.000028814 13 1 -0.000011997 -0.000009146 0.000024155 14 1 -0.000017836 0.000008058 -0.000020931 15 16 0.000389498 -0.000205569 -0.000069337 16 8 0.000095318 0.000019645 -0.000123851 17 8 0.000440856 -0.000166660 0.000103202 18 1 -0.000003033 0.000013499 -0.000000328 19 1 -0.000016254 0.000001041 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440856 RMS 0.000110135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027856647 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97399 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.535360 -1.207192 -0.283583 2 6 0 -1.455841 -1.373691 0.504645 3 6 0 -0.647536 -0.235413 0.973813 4 6 0 -1.024298 1.113883 0.474999 5 6 0 -2.240587 1.210977 -0.349462 6 6 0 -2.948089 0.123925 -0.712410 7 1 0 0.988893 0.356986 2.223126 8 1 0 -3.132714 -2.050788 -0.627565 9 1 0 -1.135461 -2.363710 0.829748 10 6 0 0.385084 -0.439218 1.812079 11 6 0 -0.292733 2.211916 0.729545 12 1 0 -2.534194 2.213265 -0.662773 13 1 0 -3.840389 0.195941 -1.331859 14 1 0 0.629641 2.204381 1.295147 15 16 0 2.239563 -0.382687 -0.432972 16 8 0 1.859179 -1.459704 -1.255575 17 8 0 2.298162 1.023098 -0.511575 18 1 0 0.657912 -1.413875 2.188139 19 1 0 -0.551389 3.196016 0.365448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871610 2.524902 1.487066 0.000000 5 C 2.436959 2.832991 2.526047 1.472590 0.000000 6 C 1.458118 2.439443 2.874895 2.467981 1.346838 7 H 4.598978 3.453280 2.142339 2.771602 4.216284 8 H 1.089408 2.133603 3.469309 3.959318 3.392984 9 H 2.129967 1.090171 2.188258 3.497407 3.923038 10 C 3.675674 2.443691 1.345559 2.487220 3.780152 11 C 4.212613 3.776239 2.484949 1.343748 2.441367 12 H 3.441411 3.923259 3.497702 2.186996 1.090389 13 H 2.184208 3.394490 3.961881 3.469542 2.134190 14 H 4.914107 4.216246 2.772550 2.144142 3.453954 15 S 4.847888 3.939191 3.214977 3.703636 4.755890 16 O 4.507827 3.754348 3.571089 4.234698 4.976109 17 O 5.328143 4.568352 3.530916 3.467032 4.545528 18 H 4.043404 2.702538 2.137183 3.486293 4.661605 19 H 4.872948 4.660433 3.486267 2.137972 2.702752 6 7 8 9 10 6 C 0.000000 7 H 4.916454 0.000000 8 H 2.184184 5.559807 0.000000 9 H 3.442703 3.722441 2.492128 0.000000 10 C 4.219031 1.080502 4.574267 2.642102 0.000000 11 C 3.672855 2.704461 5.298857 4.653664 2.942758 12 H 2.130520 4.917959 4.305997 5.013260 4.656473 13 H 1.088624 5.998818 2.458582 4.305926 5.304941 14 H 4.599863 2.098351 5.996549 4.919313 2.704744 15 S 5.219816 3.027565 5.628658 4.112141 2.912481 16 O 5.090455 4.019841 5.065844 3.759477 3.553147 17 O 5.326538 3.104268 6.241525 5.005935 3.346282 18 H 4.876603 1.801867 4.764734 2.442048 1.079728 19 H 4.042734 3.726060 5.931127 5.609570 4.023015 11 12 13 14 15 11 C 0.000000 12 H 2.638693 0.000000 13 H 4.571587 2.494677 0.000000 14 H 1.082005 3.720669 5.560230 0.000000 15 S 3.807352 5.438799 6.173219 3.503023 0.000000 16 O 4.695979 5.757068 5.935660 4.630709 1.407598 17 O 3.109084 4.979059 6.248109 2.728304 1.409199 18 H 4.022137 5.610114 5.934358 3.726931 3.230355 19 H 1.080705 2.440196 4.764328 1.800697 4.608037 16 17 18 19 16 O 0.000000 17 O 2.628791 0.000000 18 H 3.647507 3.989701 0.000000 19 H 5.487648 3.689266 5.102520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001349 0.6824302 0.5909825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8015661674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127943125752E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019990 0.000010214 -0.000024905 2 6 0.000030671 0.000023811 -0.000096747 3 6 -0.000059275 0.000051946 -0.000029231 4 6 -0.000142387 0.000056487 0.000000365 5 6 -0.000220613 0.000014564 0.000145088 6 6 -0.000162553 -0.000033444 0.000131263 7 1 -0.000015762 0.000007292 0.000002833 8 1 0.000005742 0.000006139 -0.000005319 9 1 0.000006780 0.000021777 -0.000022730 10 6 -0.000083398 0.000105501 0.000007617 11 6 -0.000123769 0.000053792 -0.000084180 12 1 -0.000020203 -0.000018145 0.000028826 13 1 -0.000010002 -0.000009231 0.000025574 14 1 -0.000018086 0.000006091 -0.000024286 15 16 0.000361220 -0.000184109 -0.000051672 16 8 0.000093533 0.000028159 -0.000112273 17 8 0.000394166 -0.000153294 0.000112431 18 1 -0.000002792 0.000012196 -0.000000888 19 1 -0.000013281 0.000000255 -0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394166 RMS 0.000101438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032518366 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.23974 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.536789 -1.207950 -0.284864 2 6 0 -1.453761 -1.372566 0.498915 3 6 0 -0.650794 -0.232087 0.971984 4 6 0 -1.032169 1.116681 0.475148 5 6 0 -2.254306 1.211982 -0.340926 6 6 0 -2.958647 0.123194 -0.704800 7 1 0 0.980392 0.364743 2.225742 8 1 0 -3.130427 -2.053028 -0.631596 9 1 0 -1.126637 -2.362452 0.817628 10 6 0 0.380311 -0.433197 1.812611 11 6 0 -0.299637 2.215355 0.723818 12 1 0 -2.554625 2.214312 -0.647609 13 1 0 -3.855039 0.193733 -1.318492 14 1 0 0.627187 2.208630 1.282182 15 16 0 2.247724 -0.387290 -0.433731 16 8 0 1.863244 -1.459080 -1.261066 17 8 0 2.315609 1.018266 -0.506145 18 1 0 0.656061 -1.407289 2.187917 19 1 0 -0.562037 3.199205 0.361796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467580 1.472835 0.000000 4 C 2.871481 2.524808 1.487100 0.000000 5 C 2.437008 2.833037 2.525929 1.472643 0.000000 6 C 1.458168 2.439449 2.874720 2.467917 1.346834 7 H 4.598594 3.453300 2.142168 2.771352 4.215314 8 H 1.089397 2.133610 3.469276 3.959119 3.392988 9 H 2.129998 1.090166 2.188312 3.497225 3.923068 10 C 3.675475 2.443774 1.345465 2.487173 3.779622 11 C 4.212042 3.775681 2.484928 1.343698 2.441550 12 H 3.441478 3.923278 3.497502 2.187064 1.090372 13 H 2.184235 3.394466 3.961665 3.469521 2.134201 14 H 4.913185 4.215308 2.772464 2.144089 3.454097 15 S 4.856666 3.942282 3.225140 3.720979 4.778552 16 O 4.514015 3.756001 3.579443 4.246457 4.993541 17 O 5.343291 4.575410 3.542286 3.490019 4.577001 18 H 4.043349 2.702828 2.137163 3.486276 4.661101 19 H 4.872456 4.659943 3.486254 2.137938 2.703081 6 7 8 9 10 6 C 0.000000 7 H 4.915532 0.000000 8 H 2.184219 5.559571 0.000000 9 H 3.442744 3.722896 2.492220 0.000000 10 C 4.218480 1.080502 4.574197 2.642519 0.000000 11 C 3.672658 2.705368 5.298076 4.652854 2.943235 12 H 2.130558 4.916645 4.306042 5.013266 4.655732 13 H 1.088629 5.997686 2.458623 4.305957 5.304247 14 H 4.599494 2.101185 5.995326 4.917977 2.705837 15 S 5.238356 3.040474 5.633679 4.105299 2.921540 16 O 5.105258 4.032814 5.068112 3.751858 3.563568 17 O 5.353353 3.110162 6.253630 5.003068 3.350934 18 H 4.876095 1.801866 4.764884 2.442958 1.079698 19 H 4.042673 3.726601 5.930380 5.608795 4.023336 11 12 13 14 15 11 C 0.000000 12 H 2.639277 0.000000 13 H 4.571528 2.494775 0.000000 14 H 1.082044 3.721297 5.560006 0.000000 15 S 3.821352 5.465952 6.193876 3.508461 0.000000 16 O 4.703115 5.778209 5.952634 4.631203 1.407494 17 O 3.128154 5.016942 6.278268 2.732371 1.409056 18 H 4.022499 5.609341 5.933650 3.727742 3.232156 19 H 1.080682 2.441172 4.764462 1.800723 4.624994 16 17 18 19 16 O 0.000000 17 O 2.629026 0.000000 18 H 3.654512 3.986902 0.000000 19 H 5.496843 3.713578 5.102771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020470 0.6785771 0.5874577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5603480905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128446178365E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023443 0.000014160 -0.000019204 2 6 0.000024537 0.000021244 -0.000096690 3 6 -0.000052910 0.000044798 -0.000033107 4 6 -0.000127072 0.000054813 -0.000008263 5 6 -0.000202985 0.000014801 0.000142946 6 6 -0.000157799 -0.000033225 0.000132873 7 1 -0.000014798 0.000005897 0.000001971 8 1 0.000004368 0.000006450 -0.000004656 9 1 0.000005054 0.000022742 -0.000022923 10 6 -0.000076549 0.000093247 0.000001243 11 6 -0.000101419 0.000038158 -0.000100516 12 1 -0.000017181 -0.000019185 0.000028944 13 1 -0.000007809 -0.000009351 0.000027117 14 1 -0.000019059 0.000004058 -0.000027758 15 16 0.000336093 -0.000164745 -0.000036119 16 8 0.000092353 0.000035974 -0.000101891 17 8 0.000351838 -0.000140302 0.000120821 18 1 -0.000002638 0.000010929 -0.000001305 19 1 -0.000010581 -0.000000463 -0.000003484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351838 RMS 0.000093980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037955208 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50546 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538620 -1.208586 -0.285932 2 6 0 -1.451780 -1.371505 0.492893 3 6 0 -0.653908 -0.228998 0.969770 4 6 0 -1.039658 1.119246 0.474808 5 6 0 -2.268087 1.212969 -0.332042 6 6 0 -2.969637 0.122592 -0.696538 7 1 0 0.971997 0.372039 2.228087 8 1 0 -3.128778 -2.054997 -0.635312 9 1 0 -1.117872 -2.361255 0.804893 10 6 0 0.375629 -0.427552 1.812778 11 6 0 -0.305510 2.218305 0.716647 12 1 0 -2.575103 2.215349 -0.631777 13 1 0 -3.870440 0.191776 -1.303899 14 1 0 0.626169 2.212153 1.266975 15 16 0 2.255875 -0.391691 -0.434169 16 8 0 1.867530 -1.458079 -1.266493 17 8 0 2.332285 1.013629 -0.499923 18 1 0 0.654156 -1.401103 2.187351 19 1 0 -0.571445 3.201894 0.356569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467493 1.472866 0.000000 4 C 2.871309 2.524680 1.487128 0.000000 5 C 2.437056 2.833086 2.525779 1.472695 0.000000 6 C 1.458221 2.439459 2.874509 2.467831 1.346830 7 H 4.598163 3.453338 2.142003 2.771112 4.214211 8 H 1.089387 2.133619 3.469228 3.958864 3.392987 9 H 2.130040 1.090158 2.188371 3.496992 3.923097 10 C 3.675248 2.443884 1.345375 2.487124 3.778994 11 C 4.211357 3.775015 2.484903 1.343649 2.441754 12 H 3.441551 3.923297 3.497253 2.187136 1.090351 13 H 2.184265 3.394440 3.961401 3.469485 2.134216 14 H 4.912114 4.214223 2.772389 2.144050 3.454264 15 S 4.865848 3.945401 3.234865 3.737607 4.801208 16 O 4.520830 3.757759 3.587362 4.257519 5.011090 17 O 5.358147 4.581887 3.552670 3.511588 4.607748 18 H 4.043267 2.703151 2.137139 3.486254 4.660495 19 H 4.871850 4.659351 3.486235 2.137903 2.703443 6 7 8 9 10 6 C 0.000000 7 H 4.914483 0.000000 8 H 2.184254 5.559309 0.000000 9 H 3.442793 3.723430 2.492333 0.000000 10 C 4.217835 1.080501 4.574121 2.643026 0.000000 11 C 3.672422 2.706506 5.297145 4.651891 2.943809 12 H 2.130607 4.915133 4.306091 5.013267 4.654847 13 H 1.088632 5.996384 2.458670 4.305996 5.303428 14 H 4.599072 2.104602 5.993903 4.916427 2.707159 15 S 5.257309 3.052742 5.639285 4.098369 2.930082 16 O 5.120698 4.045171 5.071271 3.744194 3.573467 17 O 5.379868 3.115134 6.265620 4.999596 3.354711 18 H 4.875483 1.801865 4.765038 2.444005 1.079668 19 H 4.042581 3.727315 5.929475 5.607870 4.023726 11 12 13 14 15 11 C 0.000000 12 H 2.639945 0.000000 13 H 4.571450 2.494894 0.000000 14 H 1.082092 3.722017 5.559749 0.000000 15 S 3.833686 5.493091 6.215191 3.511386 0.000000 16 O 4.708582 5.799476 5.970571 4.629259 1.407395 17 O 3.144717 5.054104 6.308376 2.732987 1.408930 18 H 4.022940 5.608415 5.932795 3.728739 3.233695 19 H 1.080660 2.442282 4.764592 1.800752 4.640351 16 17 18 19 16 O 0.000000 17 O 2.629252 0.000000 18 H 3.661224 3.983527 0.000000 19 H 5.504387 3.735469 5.103082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045672 0.6748111 0.5840083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3347891242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128916243828E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026577 0.000017662 -0.000013660 2 6 0.000018066 0.000018731 -0.000096935 3 6 -0.000047308 0.000038375 -0.000036555 4 6 -0.000112625 0.000054854 -0.000016226 5 6 -0.000186172 0.000015382 0.000141655 6 6 -0.000153591 -0.000032997 0.000134568 7 1 -0.000013897 0.000004700 0.000001208 8 1 0.000003060 0.000006608 -0.000004050 9 1 0.000003350 0.000023555 -0.000023111 10 6 -0.000070699 0.000082021 -0.000004252 11 6 -0.000081756 0.000022178 -0.000116037 12 1 -0.000014268 -0.000020058 0.000029124 13 1 -0.000005459 -0.000009474 0.000028758 14 1 -0.000020714 0.000001951 -0.000031300 15 16 0.000313970 -0.000147365 -0.000022358 16 8 0.000091719 0.000043137 -0.000092688 17 8 0.000313607 -0.000127819 0.000128587 18 1 -0.000002546 0.000009697 -0.000001615 19 1 -0.000008161 -0.000001137 -0.000005112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313970 RMS 0.000087729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044318103 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.77117 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540876 -1.209093 -0.286764 2 6 0 -1.449940 -1.370521 0.486613 3 6 0 -0.656866 -0.226183 0.967179 4 6 0 -1.046702 1.121549 0.473958 5 6 0 -2.281836 1.213937 -0.322841 6 6 0 -2.981003 0.122133 -0.687637 7 1 0 0.963759 0.378805 2.230131 8 1 0 -3.127830 -2.056667 -0.638673 9 1 0 -1.109265 -2.360136 0.791607 10 6 0 0.371051 -0.422338 1.812580 11 6 0 -0.310280 2.220714 0.708002 12 1 0 -2.595471 2.216382 -0.615333 13 1 0 -3.886511 0.190102 -1.288101 14 1 0 0.626629 2.214866 1.249498 15 16 0 2.263982 -0.395850 -0.434280 16 8 0 1.872035 -1.456690 -1.271832 17 8 0 2.348063 1.009236 -0.492914 18 1 0 0.652172 -1.395377 2.186462 19 1 0 -0.579507 3.204040 0.349721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467383 1.472895 0.000000 4 C 2.871088 2.524515 1.487152 0.000000 5 C 2.437104 2.833141 2.525593 1.472745 0.000000 6 C 1.458277 2.439474 2.874256 2.467722 1.346828 7 H 4.597678 3.453396 2.141841 2.770878 4.212955 8 H 1.089375 2.133631 3.469164 3.958548 3.392979 9 H 2.130093 1.090146 2.188434 3.496705 3.923125 10 C 3.674989 2.444023 1.345286 2.487071 3.778257 11 C 4.210546 3.774230 2.484874 1.343599 2.441981 12 H 3.441630 3.923315 3.496950 2.187212 1.090328 13 H 2.184298 3.394412 3.961085 3.469433 2.134233 14 H 4.910874 4.212972 2.772324 2.144024 3.454457 15 S 4.875427 3.948575 3.244106 3.753402 4.823722 16 O 4.528294 3.759664 3.594810 4.267802 5.028665 17 O 5.372635 4.587760 3.561984 3.531556 4.637541 18 H 4.043155 2.703513 2.137112 3.486225 4.659777 19 H 4.871121 4.658648 3.486211 2.137866 2.703844 6 7 8 9 10 6 C 0.000000 7 H 4.913287 0.000000 8 H 2.184291 5.559016 0.000000 9 H 3.442851 3.724054 2.492469 0.000000 10 C 4.217084 1.080501 4.574040 2.643630 0.000000 11 C 3.672140 2.707892 5.296047 4.650759 2.944491 12 H 2.130667 4.913397 4.306147 5.013263 4.653801 13 H 1.088634 5.994889 2.458724 4.306042 5.302466 14 H 4.598590 2.108653 5.992257 4.914635 2.708732 15 S 5.276586 3.064271 5.645505 4.091456 2.938072 16 O 5.136725 4.056816 5.075384 3.736595 3.582797 17 O 5.405905 3.119089 6.277453 4.995576 3.357571 18 H 4.874755 1.801865 4.765198 2.445207 1.079640 19 H 4.042455 3.728212 5.928399 5.606778 4.024194 11 12 13 14 15 11 C 0.000000 12 H 2.640707 0.000000 13 H 4.571351 2.495038 0.000000 14 H 1.082150 3.722838 5.559453 0.000000 15 S 3.844221 5.520038 6.237060 3.511676 0.000000 16 O 4.712276 5.820744 5.989411 4.624767 1.407302 17 O 3.158586 5.090257 6.338235 2.729996 1.408820 18 H 4.023466 5.607321 5.931777 3.729934 3.235008 19 H 1.080638 2.443544 4.764721 1.800785 4.653955 16 17 18 19 16 O 0.000000 17 O 2.629469 0.000000 18 H 3.667646 3.979607 0.000000 19 H 5.510164 3.754712 5.103459 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076974 0.6711497 0.5806548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1261864888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129359412448E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029438 0.000020646 -0.000008203 2 6 0.000011354 0.000016315 -0.000097418 3 6 -0.000042410 0.000032682 -0.000039684 4 6 -0.000098940 0.000056462 -0.000023553 5 6 -0.000170209 0.000016203 0.000141032 6 6 -0.000149928 -0.000032561 0.000136367 7 1 -0.000013021 0.000003702 0.000000521 8 1 0.000001822 0.000006614 -0.000003479 9 1 0.000001707 0.000024136 -0.000023258 10 6 -0.000065603 0.000071753 -0.000009132 11 6 -0.000064798 0.000005908 -0.000130747 12 1 -0.000011507 -0.000020692 0.000029296 13 1 -0.000003011 -0.000009555 0.000030435 14 1 -0.000022939 -0.000000217 -0.000034813 15 16 0.000294701 -0.000131791 -0.000010134 16 8 0.000091571 0.000049710 -0.000084615 17 8 0.000279175 -0.000116032 0.000135900 18 1 -0.000002499 0.000008505 -0.000001850 19 1 -0.000006025 -0.000001792 -0.000006663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294701 RMS 0.000082639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051143081 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.03688 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543570 -1.209462 -0.287337 2 6 0 -1.448286 -1.369629 0.480122 3 6 0 -0.659657 -0.223671 0.964223 4 6 0 -1.053250 1.123571 0.472590 5 6 0 -2.295444 1.214886 -0.313372 6 6 0 -2.992671 0.121830 -0.678129 7 1 0 0.955740 0.384983 2.231832 8 1 0 -3.127638 -2.058019 -0.641635 9 1 0 -1.100922 -2.359111 0.777862 10 6 0 0.366598 -0.417603 1.812014 11 6 0 -0.313915 2.222543 0.697901 12 1 0 -2.615558 2.217415 -0.598367 13 1 0 -3.903145 0.188736 -1.271160 14 1 0 0.628552 2.216707 1.229804 15 16 0 2.272008 -0.399736 -0.434067 16 8 0 1.876754 -1.454911 -1.277057 17 8 0 2.362830 1.005132 -0.485146 18 1 0 0.650101 -1.390162 2.185268 19 1 0 -0.586161 3.205611 0.341260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467248 1.472924 0.000000 4 C 2.870817 2.524313 1.487172 0.000000 5 C 2.437151 2.833201 2.525370 1.472794 0.000000 6 C 1.458338 2.439492 2.873960 2.467589 1.346827 7 H 4.597134 3.453475 2.141682 2.770647 4.211532 8 H 1.089362 2.133645 3.469083 3.958169 3.392965 9 H 2.130158 1.090131 2.188503 3.496360 3.923152 10 C 3.674697 2.444196 1.345199 2.487015 3.777401 11 C 4.209598 3.773317 2.484840 1.343548 2.442234 12 H 3.441716 3.923333 3.496589 2.187293 1.090302 13 H 2.184332 3.394381 3.960710 3.469363 2.134254 14 H 4.909451 4.211542 2.772267 2.144010 3.454677 15 S 4.885384 3.951837 3.252825 3.768266 4.845945 16 O 4.536414 3.761760 3.601759 4.277236 5.046161 17 O 5.386680 4.593020 3.570162 3.549773 4.666157 18 H 4.043014 2.703917 2.137082 3.486190 4.658939 19 H 4.870262 4.657828 3.486182 2.137828 2.704289 6 7 8 9 10 6 C 0.000000 7 H 4.911932 0.000000 8 H 2.184328 5.558691 0.000000 9 H 3.442919 3.724774 2.492629 0.000000 10 C 4.216218 1.080500 4.573952 2.644341 0.000000 11 C 3.671810 2.709538 5.294772 4.649444 2.945288 12 H 2.130740 4.911415 4.306209 5.013253 4.652581 13 H 1.088634 5.993182 2.458785 4.306096 5.301350 14 H 4.598041 2.113368 5.990370 4.912580 2.710568 15 S 5.296078 3.074957 5.652359 4.084676 2.945468 16 O 5.153264 4.067649 5.080496 3.729185 3.591508 17 O 5.431285 3.121931 6.289087 4.991082 3.359473 18 H 4.873905 1.801866 4.765367 2.446576 1.079612 19 H 4.042295 3.729298 5.927140 5.605509 4.024742 11 12 13 14 15 11 C 0.000000 12 H 2.641571 0.000000 13 H 4.571230 2.495209 0.000000 14 H 1.082220 3.723769 5.559115 0.000000 15 S 3.852882 5.546600 6.259355 3.509300 0.000000 16 O 4.714145 5.841871 6.009063 4.617698 1.407214 17 O 3.169646 5.125114 6.367634 2.723360 1.408727 18 H 4.024081 5.606047 5.930586 3.731338 3.236115 19 H 1.080617 2.444970 4.764851 1.800825 4.665703 16 17 18 19 16 O 0.000000 17 O 2.629677 0.000000 18 H 3.673767 3.975171 0.000000 19 H 5.514106 3.771154 5.103904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114265 0.6676096 0.5774166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9355752152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781323438E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032090 0.000023058 -0.000002769 2 6 0.000004476 0.000014028 -0.000098006 3 6 -0.000038148 0.000027715 -0.000042614 4 6 -0.000085983 0.000059302 -0.000030272 5 6 -0.000155176 0.000017138 0.000140820 6 6 -0.000146739 -0.000031731 0.000138215 7 1 -0.000012144 0.000002907 -0.000000097 8 1 0.000000663 0.000006475 -0.000002922 9 1 0.000000165 0.000024409 -0.000023322 10 6 -0.000061026 0.000062361 -0.000013638 11 6 -0.000050471 -0.000010426 -0.000144573 12 1 -0.000008960 -0.000021019 0.000029401 13 1 -0.000000558 -0.000009551 0.000032075 14 1 -0.000025542 -0.000002402 -0.000038157 15 16 0.000278107 -0.000117799 0.000000830 16 8 0.000091838 0.000055689 -0.000077646 17 8 0.000248243 -0.000105077 0.000142853 18 1 -0.000002476 0.000007367 -0.000002046 19 1 -0.000004180 -0.000002443 -0.000008129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278107 RMS 0.000078633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058176713 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.30258 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546708 -1.209690 -0.287630 2 6 0 -1.446860 -1.368836 0.473480 3 6 0 -0.662274 -0.221483 0.960921 4 6 0 -1.059263 1.125298 0.470709 5 6 0 -2.308807 1.215817 -0.303700 6 6 0 -3.004559 0.121692 -0.668068 7 1 0 0.948016 0.390531 2.233135 8 1 0 -3.128239 -2.059040 -0.644152 9 1 0 -1.092952 -2.358191 0.763771 10 6 0 0.362300 -0.413382 1.811069 11 6 0 -0.316429 2.223772 0.686414 12 1 0 -2.635190 2.218452 -0.580997 13 1 0 -3.920208 0.187697 -1.253173 14 1 0 0.631861 2.217640 1.208029 15 16 0 2.279919 -0.403327 -0.433540 16 8 0 1.881674 -1.452750 -1.282145 17 8 0 2.376502 1.001346 -0.476663 18 1 0 0.647950 -1.385494 2.183773 19 1 0 -0.591400 3.206593 0.331248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467089 1.472953 0.000000 4 C 2.870494 2.524072 1.487188 0.000000 5 C 2.437200 2.833266 2.525109 1.472842 0.000000 6 C 1.458402 2.439514 2.873617 2.467431 1.346828 7 H 4.596528 3.453576 2.141524 2.770415 4.209932 8 H 1.089349 2.133664 3.468986 3.957725 3.392944 9 H 2.130236 1.090111 2.188577 3.495956 3.923179 10 C 3.674368 2.444401 1.345113 2.486954 3.776421 11 C 4.208511 3.772273 2.484801 1.343494 2.442512 12 H 3.441809 3.923351 3.496169 2.187377 1.090273 13 H 2.184369 3.394346 3.960276 3.469275 2.134278 14 H 4.907839 4.209923 2.772214 2.144004 3.454924 15 S 4.895696 3.955221 3.260995 3.782129 4.867740 16 O 4.545185 3.764093 3.608190 4.285783 5.063471 17 O 5.400223 4.597676 3.577166 3.566141 4.693403 18 H 4.042843 2.704368 2.137047 3.486149 4.657977 19 H 4.869271 4.656886 3.486147 2.137788 2.704780 6 7 8 9 10 6 C 0.000000 7 H 4.910408 0.000000 8 H 2.184367 5.558331 0.000000 9 H 3.442995 3.725595 2.492816 0.000000 10 C 4.215230 1.080499 4.573857 2.645161 0.000000 11 C 3.671431 2.711446 5.293313 4.647941 2.946201 12 H 2.130826 4.909175 4.306277 5.013238 4.651180 13 H 1.088632 5.991252 2.458852 4.306157 5.300072 14 H 4.597422 2.118755 5.988232 4.910252 2.712673 15 S 5.315670 3.084693 5.659851 4.078150 2.952225 16 O 5.170225 4.077573 5.086634 3.722096 3.599550 17 O 5.455845 3.123567 6.300491 4.986208 3.360384 18 H 4.872928 1.801872 4.765546 2.448119 1.079586 19 H 4.042102 3.730573 5.925695 5.604056 4.025373 11 12 13 14 15 11 C 0.000000 12 H 2.642538 0.000000 13 H 4.571085 2.495407 0.000000 14 H 1.082300 3.724813 5.558733 0.000000 15 S 3.859659 5.572590 6.281933 3.504328 0.000000 16 O 4.714201 5.862711 6.029406 4.608119 1.407131 17 O 3.177885 5.158419 6.396370 2.713178 1.408649 18 H 4.024787 5.604586 5.929216 3.732949 3.237021 19 H 1.080596 2.446568 4.764986 1.800871 4.675563 16 17 18 19 16 O 0.000000 17 O 2.629875 0.000000 18 H 3.679563 3.970241 0.000000 19 H 5.516213 3.784742 5.104419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157300 0.6642042 0.5743095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7635374585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130186992727E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034613 0.000024873 0.000002656 2 6 -0.000002462 0.000011901 -0.000098537 3 6 -0.000034481 0.000023426 -0.000045428 4 6 -0.000073781 0.000062881 -0.000036421 5 6 -0.000141181 0.000018045 0.000140722 6 6 -0.000143929 -0.000030371 0.000140042 7 1 -0.000011236 0.000002307 -0.000000663 8 1 -0.000000411 0.000006211 -0.000002351 9 1 -0.000001242 0.000024326 -0.000023267 10 6 -0.000056741 0.000053754 -0.000017978 11 6 -0.000038631 -0.000026418 -0.000157348 12 1 -0.000006685 -0.000021000 0.000029380 13 1 0.000001794 -0.000009427 0.000033595 14 1 -0.000028285 -0.000004533 -0.000041164 15 16 0.000263953 -0.000105133 0.000010690 16 8 0.000092481 0.000061140 -0.000071657 17 8 0.000220519 -0.000095170 0.000149464 18 1 -0.000002456 0.000006291 -0.000002235 19 1 -0.000002612 -0.000003104 -0.000009501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263953 RMS 0.000075596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064898288 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56828 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550287 -1.209776 -0.287622 2 6 0 -1.445700 -1.368147 0.466752 3 6 0 -0.664712 -0.219627 0.957299 4 6 0 -1.064729 1.126727 0.468337 5 6 0 -2.321829 1.216734 -0.293896 6 6 0 -3.016579 0.121722 -0.657521 7 1 0 0.940664 0.395433 2.233978 8 1 0 -3.129658 -2.059728 -0.646180 9 1 0 -1.085454 -2.357382 0.749465 10 6 0 0.358193 -0.409688 1.809731 11 6 0 -0.317882 2.224400 0.673655 12 1 0 -2.654211 2.219498 -0.563360 13 1 0 -3.937563 0.186993 -1.234268 14 1 0 0.636416 2.217664 1.184384 15 16 0 2.287690 -0.406612 -0.432715 16 8 0 1.886780 -1.450225 -1.287083 17 8 0 2.389034 0.997894 -0.467530 18 1 0 0.645745 -1.381390 2.181971 19 1 0 -0.595274 3.206992 0.319801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466904 1.472982 0.000000 4 C 2.870122 2.523794 1.487201 0.000000 5 C 2.437248 2.833337 2.524809 1.472889 0.000000 6 C 1.458471 2.439541 2.873228 2.467247 1.346830 7 H 4.595858 3.453700 2.141365 2.770178 4.208153 8 H 1.089335 2.133685 3.468871 3.957217 3.392918 9 H 2.130326 1.090087 2.188656 3.495494 3.923204 10 C 3.674002 2.444641 1.345027 2.486889 3.775317 11 C 4.207286 3.771098 2.484757 1.343437 2.442817 12 H 3.441910 3.923369 3.495689 2.187464 1.090240 13 H 2.184407 3.394306 3.959780 3.469169 2.134306 14 H 4.906039 4.208116 2.772163 2.144005 3.455197 15 S 4.906338 3.958762 3.268605 3.794962 4.888987 16 O 4.554592 3.766709 3.614102 4.293436 5.080501 17 O 5.413231 4.601763 3.582996 3.580632 4.719139 18 H 4.042643 2.704865 2.137009 3.486102 4.656893 19 H 4.868149 4.655826 3.486107 2.137745 2.705318 6 7 8 9 10 6 C 0.000000 7 H 4.908713 0.000000 8 H 2.184408 5.557935 0.000000 9 H 3.443081 3.726517 2.493028 0.000000 10 C 4.214121 1.080499 4.573754 2.646090 0.000000 11 C 3.671002 2.713608 5.291673 4.646251 2.947231 12 H 2.130925 4.906674 4.306353 5.013216 4.649598 13 H 1.088627 5.989097 2.458925 4.306224 5.298630 14 H 4.596733 2.124792 5.985845 4.907651 2.715041 15 S 5.335255 3.093381 5.667981 4.071997 2.958299 16 O 5.187514 4.086497 5.093810 3.715459 3.606876 17 O 5.479455 3.123921 6.311650 4.981067 3.360286 18 H 4.871824 1.801882 4.765736 2.449833 1.079561 19 H 4.041877 3.732030 5.924066 5.602423 4.026086 11 12 13 14 15 11 C 0.000000 12 H 2.643608 0.000000 13 H 4.570918 2.495633 0.000000 14 H 1.082392 3.725968 5.558307 0.000000 15 S 3.864619 5.597848 6.304651 3.496933 0.000000 16 O 4.712526 5.883132 6.050310 4.596191 1.407054 17 O 3.183396 5.189973 6.424273 2.699690 1.408588 18 H 4.025582 5.602940 5.927666 3.734762 3.237709 19 H 1.080576 2.448334 4.765125 1.800926 4.683577 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 3.685002 3.964833 0.000000 19 H 5.516552 3.795536 5.105002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205720 0.6609413 0.5713428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6100669313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\endoIRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130580640246E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037080 0.000026100 0.000008089 2 6 -0.000009372 0.000009977 -0.000098828 3 6 -0.000031380 0.000019733 -0.000048196 4 6 -0.000062465 0.000066595 -0.000042037 5 6 -0.000128315 0.000018786 0.000140430 6 6 -0.000141400 -0.000028400 0.000141779 7 1 -0.000010280 0.000001872 -0.000001194 8 1 -0.000001393 0.000005854 -0.000001753 9 1 -0.000002488 0.000023874 -0.000023068 10 6 -0.000052542 0.000045845 -0.000022328 11 6 -0.000029062 -0.000041533 -0.000168837 12 1 -0.000004711 -0.000020628 0.000029174 13 1 0.000003960 -0.000009162 0.000034905 14 1 -0.000030903 -0.000006526 -0.000043654 15 16 0.000251987 -0.000093548 0.000019604 16 8 0.000093437 0.000066063 -0.000066543 17 8 0.000195755 -0.000086440 0.000155653 18 1 -0.000002429 0.000005299 -0.000002440 19 1 -0.000001316 -0.000003760 -0.000010757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251987 RMS 0.000073375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070829045 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83400 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83400 2 -0.00761 -9.56828 3 -0.00757 -9.30258 4 -0.00753 -9.03688 5 -0.00748 -8.77117 6 -0.00744 -8.50546 7 -0.00739 -8.23974 8 -0.00733 -7.97399 9 -0.00727 -7.70824 10 -0.00721 -7.44247 11 -0.00714 -7.17668 12 -0.00706 -6.91089 13 -0.00698 -6.64509 14 -0.00689 -6.37929 15 -0.00678 -6.11348 16 -0.00667 -5.84767 17 -0.00655 -5.58186 18 -0.00642 -5.31605 19 -0.00627 -5.05024 20 -0.00611 -4.78444 21 -0.00593 -4.51863 22 -0.00574 -4.25282 23 -0.00553 -3.98701 24 -0.00529 -3.72120 25 -0.00503 -3.45539 26 -0.00474 -3.18958 27 -0.00442 -2.92377 28 -0.00407 -2.65796 29 -0.00369 -2.39215 30 -0.00327 -2.12634 31 -0.00282 -1.86053 32 -0.00234 -1.59472 33 -0.00185 -1.32892 34 -0.00135 -1.06311 35 -0.00087 -0.79731 36 -0.00044 -0.53153 37 -0.00013 -0.26577 38 0.00000 0.00000 39 -0.00017 0.26578 40 -0.00080 0.53149 41 -0.00207 0.79725 42 -0.00416 1.06304 43 -0.00722 1.32884 44 -0.01127 1.59465 45 -0.01623 1.86047 46 -0.02187 2.12629 47 -0.02795 2.39211 48 -0.03415 2.65793 49 -0.04017 2.92373 50 -0.04573 3.18949 51 -0.05055 3.45511 52 -0.05445 3.72037 53 -0.05742 3.98498 54 -0.05964 4.24939 55 -0.06132 4.51398 56 -0.06263 4.77860 57 -0.06370 5.04362 58 -0.06462 5.30900 59 -0.06543 5.57455 60 -0.06614 5.84017 61 -0.06677 6.10581 62 -0.06733 6.37147 63 -0.06783 6.63714 64 -0.06829 6.90283 65 -0.06870 7.16855 66 -0.06907 7.43429 67 -0.06941 7.70006 68 -0.06972 7.96584 69 -0.06999 8.23164 70 -0.07024 8.49744 71 -0.07047 8.76326 72 -0.07067 9.02909 73 -0.07085 9.29491 74 -0.07101 9.56075 75 -0.07115 9.82658 76 -0.07127 10.09242 77 -0.07138 10.35825 78 -0.07147 10.62408 79 -0.07155 10.88990 80 -0.07161 11.15572 81 -0.07167 11.42153 82 -0.07172 11.68734 83 -0.07176 11.95316 84 -0.07180 12.21898 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550287 -1.209776 -0.287622 2 6 0 -1.445700 -1.368147 0.466752 3 6 0 -0.664712 -0.219627 0.957299 4 6 0 -1.064729 1.126727 0.468337 5 6 0 -2.321829 1.216734 -0.293896 6 6 0 -3.016579 0.121722 -0.657521 7 1 0 0.940664 0.395433 2.233978 8 1 0 -3.129658 -2.059728 -0.646180 9 1 0 -1.085454 -2.357382 0.749465 10 6 0 0.358193 -0.409688 1.809731 11 6 0 -0.317882 2.224400 0.673655 12 1 0 -2.654211 2.219498 -0.563360 13 1 0 -3.937563 0.186993 -1.234268 14 1 0 0.636416 2.217664 1.184384 15 16 0 2.287690 -0.406612 -0.432715 16 8 0 1.886780 -1.450225 -1.287083 17 8 0 2.389034 0.997894 -0.467530 18 1 0 0.645745 -1.381390 2.181971 19 1 0 -0.595274 3.206992 0.319801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466904 1.472982 0.000000 4 C 2.870122 2.523794 1.487201 0.000000 5 C 2.437248 2.833337 2.524809 1.472889 0.000000 6 C 1.458471 2.439541 2.873228 2.467247 1.346830 7 H 4.595858 3.453700 2.141365 2.770178 4.208153 8 H 1.089335 2.133685 3.468871 3.957217 3.392918 9 H 2.130326 1.090087 2.188656 3.495494 3.923204 10 C 3.674002 2.444641 1.345027 2.486889 3.775317 11 C 4.207286 3.771098 2.484757 1.343437 2.442817 12 H 3.441910 3.923369 3.495689 2.187464 1.090240 13 H 2.184407 3.394306 3.959780 3.469169 2.134306 14 H 4.906039 4.208116 2.772163 2.144005 3.455197 15 S 4.906338 3.958762 3.268605 3.794962 4.888987 16 O 4.554592 3.766709 3.614102 4.293436 5.080501 17 O 5.413231 4.601763 3.582996 3.580632 4.719139 18 H 4.042643 2.704865 2.137009 3.486102 4.656893 19 H 4.868149 4.655826 3.486107 2.137745 2.705318 6 7 8 9 10 6 C 0.000000 7 H 4.908713 0.000000 8 H 2.184408 5.557935 0.000000 9 H 3.443081 3.726517 2.493028 0.000000 10 C 4.214121 1.080499 4.573754 2.646090 0.000000 11 C 3.671002 2.713608 5.291673 4.646251 2.947231 12 H 2.130925 4.906674 4.306353 5.013216 4.649598 13 H 1.088627 5.989097 2.458925 4.306224 5.298630 14 H 4.596733 2.124792 5.985845 4.907651 2.715041 15 S 5.335255 3.093381 5.667981 4.071997 2.958299 16 O 5.187514 4.086497 5.093810 3.715459 3.606876 17 O 5.479455 3.123921 6.311650 4.981067 3.360286 18 H 4.871824 1.801882 4.765736 2.449833 1.079561 19 H 4.041877 3.732030 5.924066 5.602423 4.026086 11 12 13 14 15 11 C 0.000000 12 H 2.643608 0.000000 13 H 4.570918 2.495633 0.000000 14 H 1.082392 3.725968 5.558307 0.000000 15 S 3.864619 5.597848 6.304651 3.496933 0.000000 16 O 4.712526 5.883132 6.050310 4.596191 1.407054 17 O 3.183396 5.189973 6.424273 2.699690 1.408588 18 H 4.025582 5.602940 5.927666 3.734762 3.237709 19 H 1.080576 2.448334 4.765125 1.800926 4.683577 16 17 18 19 16 O 0.000000 17 O 2.630060 0.000000 18 H 3.685002 3.964833 0.000000 19 H 5.516552 3.795536 5.105002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205720 0.6609413 0.5713428 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19574 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22792 0.23885 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110238 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901497 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984090 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155987 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834480 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843956 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428323 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317302 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834802 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.855099 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.571766 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582258 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839116 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843923 Mulliken charges: 1 1 C -0.110238 2 C -0.194928 3 C 0.098503 4 C 0.015910 5 C -0.148150 6 C -0.155987 7 H 0.165520 8 H 0.146370 9 H 0.156044 10 C -0.428323 11 C -0.317302 12 H 0.150431 13 H 0.149115 14 H 0.165198 15 S 1.144901 16 O -0.571766 17 O -0.582258 18 H 0.160884 19 H 0.156077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036132 2 C -0.038884 3 C 0.098503 4 C 0.015910 5 C 0.002281 6 C -0.006872 10 C -0.101919 11 C 0.003973 15 S 1.144901 16 O -0.571766 17 O -0.582258 APT charges: 1 1 C -0.110238 2 C -0.194928 3 C 0.098503 4 C 0.015910 5 C -0.148150 6 C -0.155987 7 H 0.165520 8 H 0.146370 9 H 0.156044 10 C -0.428323 11 C -0.317302 12 H 0.150431 13 H 0.149115 14 H 0.165198 15 S 1.144901 16 O -0.571766 17 O -0.582258 18 H 0.160884 19 H 0.156077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036132 2 C -0.038884 3 C 0.098503 4 C 0.015910 5 C 0.002281 6 C -0.006872 10 C -0.101919 11 C 0.003973 15 S 1.144901 16 O -0.571766 17 O -0.582258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1275 Y= 0.2627 Z= 1.4867 Tot= 1.5151 N-N= 3.286100669313D+02 E-N=-5.858604683765D+02 KE=-3.419240471484D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.865 120.032 34.999 10.034 44.931 This type of calculation cannot be archived. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 8 minutes 12.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 14:49:02 2017.