Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9180. 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 16-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_ exo_xyleneSO2_N300.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=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=300,44=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=300,44=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 2.7186 -1.13969 -0.45114 C 1.56546 -1.55531 0.12467 C 0.58459 -0.60635 0.64641 C 0.88543 0.81553 0.51374 C 2.13049 1.19732 -0.14343 C 3.01055 0.27146 -0.59295 H -1.24718 -0.46849 1.78926 H 3.4576 -1.84911 -0.82403 H 1.33677 -2.61443 0.23616 C -0.63161 -1.04418 1.10587 C -0.04277 1.76583 0.851 H 2.32801 2.26481 -0.24806 H 3.94756 0.55275 -1.06826 H 0.0668 2.80531 0.56456 S -1.98392 -0.16858 -0.60381 O -3.25489 -0.65139 -0.16752 O -1.45941 1.18655 -0.55408 H -0.86719 1.59287 1.53313 H -0.8897 -2.09537 1.12587 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 = 300 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 2.718596 -1.139694 -0.451136 2 6 0 1.565460 -1.555307 0.124672 3 6 0 0.584594 -0.606347 0.646408 4 6 0 0.885425 0.815527 0.513742 5 6 0 2.130493 1.197323 -0.143430 6 6 0 3.010548 0.271463 -0.592952 7 1 0 -1.247182 -0.468486 1.789262 8 1 0 3.457603 -1.849111 -0.824028 9 1 0 1.336772 -2.614434 0.236157 10 6 0 -0.631611 -1.044184 1.105870 11 6 0 -0.042767 1.765829 0.851000 12 1 0 2.328007 2.264813 -0.248062 13 1 0 3.947555 0.552754 -1.068262 14 1 0 0.066795 2.805314 0.564564 15 16 0 -1.983922 -0.168576 -0.603806 16 8 0 -3.254885 -0.651393 -0.167521 17 8 0 -1.459406 1.186546 -0.554075 18 1 0 -0.867187 1.592869 1.533127 19 1 0 -0.889703 -2.095373 1.125866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458257 1.461106 0.000000 4 C 2.848578 2.496934 1.459392 0.000000 5 C 2.429444 2.822785 2.503372 1.458711 0.000000 6 C 1.448003 2.437284 2.862135 2.457015 1.354173 7 H 4.604052 3.444270 2.163452 2.797079 4.233073 8 H 1.090162 2.136951 3.458443 3.937769 3.391931 9 H 2.134635 1.089255 2.183229 3.470648 3.911978 10 C 3.695575 2.459902 1.371846 2.471950 3.770189 11 C 4.214587 3.760836 2.462247 1.370532 2.456654 12 H 3.432851 3.913276 3.476079 2.182159 1.090640 13 H 2.180726 3.397262 3.948812 3.456650 2.138340 14 H 4.860739 4.631902 3.451702 2.152206 2.710303 15 S 4.804170 3.879667 2.889975 3.232727 4.359591 16 O 6.000113 4.913060 3.925062 4.445013 5.693911 17 O 4.783063 4.138631 2.972131 2.603098 3.613325 18 H 4.925651 4.220489 2.780376 2.171418 3.457367 19 H 4.052170 2.705898 2.149565 3.463974 4.644840 6 7 8 9 10 6 C 0.000000 7 H 4.934646 0.000000 8 H 2.179470 5.556115 0.000000 9 H 3.437637 3.700547 2.491513 0.000000 10 C 4.228740 1.085072 4.592830 2.663948 0.000000 11 C 3.693353 2.706125 5.303405 4.633343 2.882337 12 H 2.135007 4.939999 4.304892 5.002406 4.641329 13 H 1.087670 6.016117 2.463465 4.306829 5.314680 14 H 4.052891 3.734192 5.923634 5.576232 3.949610 15 S 5.013829 2.521806 5.699376 4.208892 2.349133 16 O 6.347307 2.809506 6.850038 5.009970 2.942342 17 O 4.562826 2.876699 5.784900 4.784405 2.901175 18 H 4.615534 2.111678 6.008928 4.923511 2.681808 19 H 4.875265 1.792944 4.770933 2.453201 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660356 0.000000 13 H 4.591055 2.495358 0.000000 14 H 1.083780 2.462840 4.774981 0.000000 15 S 3.102655 4.963937 5.993201 3.796650 0.000000 16 O 4.147053 6.299161 7.357747 4.849570 1.427867 17 O 2.077660 3.949785 5.468209 2.490191 1.453941 18 H 1.083919 3.719329 5.570530 1.811204 2.986012 19 H 3.962541 5.590399 5.935136 5.024608 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598305 0.000000 18 H 3.691885 2.207314 0.000000 19 H 3.058106 3.730651 3.710727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112116 0.6908629 0.5919497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3146206026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778017322E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10167 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259787 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142505 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 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 0.821420 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543415 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856675 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801866 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633165 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638813 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852398 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 0.823308 Mulliken charges: 1 1 C -0.055108 2 C -0.259787 3 C 0.204484 4 C -0.142505 5 C -0.069793 6 C -0.221128 7 H 0.178580 8 H 0.141274 9 H 0.160587 10 C -0.543415 11 C -0.089217 12 H 0.143325 13 H 0.154486 14 H 0.147765 15 S 1.198134 16 O -0.633165 17 O -0.638813 18 H 0.147602 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099200 3 C 0.204484 4 C -0.142505 5 C 0.073532 6 C -0.066642 10 C -0.188142 11 C 0.206150 15 S 1.198134 16 O -0.633165 17 O -0.638813 APT charges: 1 1 C -0.055108 2 C -0.259787 3 C 0.204484 4 C -0.142505 5 C -0.069793 6 C -0.221128 7 H 0.178580 8 H 0.141274 9 H 0.160587 10 C -0.543415 11 C -0.089217 12 H 0.143325 13 H 0.154486 14 H 0.147765 15 S 1.198134 16 O -0.633165 17 O -0.638813 18 H 0.147602 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099200 3 C 0.204484 4 C -0.142505 5 C 0.073532 6 C -0.066642 10 C -0.188142 11 C 0.206150 15 S 1.198134 16 O -0.633165 17 O -0.638813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8206 Y= 0.5582 Z= -0.3803 Tot= 2.9003 N-N= 3.373146206026D+02 E-N=-6.031461186449D+02 KE=-3.430465938422D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.246 14.940 106.601 -18.821 -1.837 37.926 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003112 -0.000002354 0.000001009 2 6 0.000002996 -0.000000787 -0.000001904 3 6 -0.000011856 -0.000003512 0.000003812 4 6 -0.000004604 0.000006292 0.000008224 5 6 0.000001923 0.000000560 -0.000003388 6 6 -0.000000019 0.000002849 0.000000413 7 1 -0.000000112 0.000000546 -0.000001569 8 1 0.000000162 0.000000042 0.000000288 9 1 0.000000406 0.000000169 0.000000523 10 6 0.000012548 -0.000000884 -0.000001025 11 6 0.000007219 -0.000004029 -0.000001088 12 1 -0.000000301 -0.000000186 -0.000000460 13 1 0.000000024 0.000000094 0.000000031 14 1 -0.000001011 -0.000000983 -0.000000166 15 16 0.000003356 0.000014185 0.000000935 16 8 -0.000001234 0.000001334 -0.000001210 17 8 -0.000006293 -0.000015084 0.000000288 18 1 0.000000414 0.000000861 -0.000003143 19 1 -0.000000506 0.000000888 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015084 RMS 0.000004359 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 0.2693 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 2.766490 -1.137354 -0.432197 2 6 0 1.612074 -1.553260 0.144165 3 6 0 0.632311 -0.603954 0.661565 4 6 0 0.931690 0.813460 0.528669 5 6 0 2.175231 1.198012 -0.124535 6 6 0 3.057735 0.272047 -0.573713 7 1 0 -1.197598 -0.470388 1.811036 8 1 0 3.504973 -1.847759 -0.804404 9 1 0 1.384075 -2.612415 0.255914 10 6 0 -0.594648 -1.039046 1.109876 11 6 0 -0.011593 1.761420 0.853697 12 1 0 2.372865 2.265451 -0.228804 13 1 0 3.994849 0.555184 -1.047551 14 1 0 0.093715 2.799135 0.557680 15 16 0 -1.930252 -0.169356 -0.579502 16 8 0 -3.206310 -0.647465 -0.148247 17 8 0 -1.399433 1.190594 -0.523263 18 1 0 -0.818408 1.591903 1.558712 19 1 0 -0.849734 -2.091157 1.130419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355672 0.000000 3 C 2.456736 1.459049 0.000000 4 C 2.845246 2.492415 1.454768 0.000000 5 C 2.428616 2.821142 2.499127 1.456348 0.000000 6 C 1.446119 2.436602 2.859365 2.455288 1.355723 7 H 4.603361 3.441705 2.165107 2.797606 4.231544 8 H 1.090216 2.137657 3.456632 3.934585 3.392220 9 H 2.135503 1.089165 2.182572 3.466362 3.910246 10 C 3.699312 2.463055 1.376850 2.469674 3.768346 11 C 4.215941 3.758568 2.458967 1.376246 2.461009 12 H 3.431528 3.911580 3.472142 2.181519 1.090576 13 H 2.179956 3.397549 3.946054 3.454579 2.139204 14 H 4.859992 4.628148 3.447012 2.155446 2.713249 15 S 4.797719 3.871299 2.880252 3.222527 4.351055 16 O 5.999580 4.911497 3.923353 4.440221 5.689229 17 O 4.773107 4.128362 2.958412 2.585136 3.596841 18 H 4.925856 4.219033 2.780511 2.174812 3.456927 19 H 4.053219 2.706017 2.151291 3.460112 4.641546 6 7 8 9 10 6 C 0.000000 7 H 4.934176 0.000000 8 H 2.178720 5.554445 0.000000 9 H 3.436501 3.697529 2.491422 0.000000 10 C 4.230052 1.085608 4.596236 2.668349 0.000000 11 C 3.698175 2.702605 5.304876 4.629866 2.871966 12 H 2.135806 4.939025 4.304821 5.000623 4.638739 13 H 1.087599 6.015382 2.464394 4.306837 5.315971 14 H 4.056061 3.732047 5.923308 5.571442 3.938324 15 S 5.007482 2.518347 5.692916 4.201335 2.322541 16 O 6.345453 2.811595 6.849275 5.009592 2.925233 17 O 4.551112 2.872029 5.776143 4.776810 2.878562 18 H 4.616680 2.111989 6.008928 4.921839 2.678323 19 H 4.874126 1.791966 4.771399 2.454866 1.082787 11 12 13 14 15 11 C 0.000000 12 H 2.666739 0.000000 13 H 4.595794 2.495233 0.000000 14 H 1.084237 2.469393 4.778171 0.000000 15 S 3.076232 4.956620 5.987557 3.768496 0.000000 16 O 4.124661 6.294343 7.356072 4.823645 1.429299 17 O 2.036654 3.933479 5.456821 2.446494 1.460957 18 H 1.084773 3.719288 5.570891 1.814234 2.984994 19 H 3.952392 5.586829 5.934362 5.013291 2.790102 16 17 18 19 16 O 0.000000 17 O 2.604592 0.000000 18 H 3.691958 2.198467 0.000000 19 H 3.045109 3.715740 3.708011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252109 0.6935052 0.5933589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6679464246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.089558 0.002002 0.034231 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392286812473E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156822 0.000278448 0.000023733 2 6 -0.000263282 0.000149635 0.000257806 3 6 0.000434032 0.000336970 -0.000523383 4 6 0.000232716 -0.000744459 -0.000491849 5 6 -0.000479083 -0.000001504 0.000207811 6 6 0.000015101 -0.000249762 0.000088187 7 1 0.000116832 -0.000115807 0.000041495 8 1 -0.000005034 0.000003358 0.000009077 9 1 -0.000003476 0.000009091 0.000010590 10 6 -0.001685971 0.000530946 -0.001635670 11 6 -0.002596651 -0.000550462 -0.001912713 12 1 -0.000026009 -0.000005846 0.000005479 13 1 -0.000005843 0.000011958 0.000018354 14 1 -0.000154685 -0.000075867 -0.000174000 15 16 0.001716482 -0.001058543 0.001856424 16 8 0.000126825 0.000379461 0.000181770 17 8 0.002281139 0.001023443 0.002074923 18 1 0.000187138 0.000058367 0.000050035 19 1 -0.000047052 0.000020576 -0.000088070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596651 RMS 0.000805009 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 = 0.000003616 at pt 43 Maximum DWI gradient std dev = 0.070848039 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.26918 # 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 2.767076 -1.135929 -0.431790 2 6 0 1.611023 -1.552135 0.145617 3 6 0 0.633435 -0.602254 0.658408 4 6 0 0.931365 0.809696 0.525482 5 6 0 2.172559 1.197531 -0.123377 6 6 0 3.057594 0.271066 -0.572912 7 1 0 -1.193235 -0.474379 1.817489 8 1 0 3.504496 -1.847710 -0.803645 9 1 0 1.383637 -2.611335 0.257104 10 6 0 -0.605537 -1.034527 1.096346 11 6 0 -0.029008 1.755769 0.838023 12 1 0 2.370518 2.264816 -0.227738 13 1 0 3.994423 0.556415 -1.045824 14 1 0 0.075738 2.792293 0.535847 15 16 0 -1.924825 -0.171642 -0.573981 16 8 0 -3.205727 -0.645386 -0.147176 17 8 0 -1.386537 1.195083 -0.510830 18 1 0 -0.814822 1.591275 1.568480 19 1 0 -0.855563 -2.088026 1.119610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357603 0.000000 3 C 2.454744 1.456334 0.000000 4 C 2.841067 2.486861 1.449150 0.000000 5 C 2.427676 2.819281 2.493856 1.453271 0.000000 6 C 1.443590 2.435757 2.855763 2.453047 1.357832 7 H 4.602279 3.438107 2.167151 2.798581 4.229753 8 H 1.090273 2.138621 3.454237 3.930571 3.392686 9 H 2.136656 1.089054 2.181801 3.461218 3.908276 10 C 3.704052 2.466768 1.383366 2.467613 3.766647 11 C 4.218108 3.756509 2.455884 1.383855 2.466337 12 H 3.429864 3.909647 3.467392 2.180797 1.090493 13 H 2.178864 3.397956 3.942481 3.451880 2.140356 14 H 4.859069 4.624222 3.442237 2.159374 2.715602 15 S 4.792077 3.863393 2.872090 3.213980 4.343528 16 O 5.999668 4.910092 3.923008 4.436809 5.685321 17 O 4.763651 4.118676 2.945814 2.568100 3.580124 18 H 4.926329 4.217854 2.781591 2.178963 3.455699 19 H 4.054238 2.705529 2.153448 3.455849 4.637826 6 7 8 9 10 6 C 0.000000 7 H 4.933482 0.000000 8 H 2.177653 5.552032 0.000000 9 H 3.435009 3.693461 2.491255 0.000000 10 C 4.231965 1.085911 4.600392 2.673474 0.000000 11 C 3.704348 2.699692 5.307145 4.626514 2.860921 12 H 2.136881 4.938267 4.304701 4.998585 4.636354 13 H 1.087528 6.014390 2.465461 4.306792 5.317859 14 H 4.059236 3.731494 5.922858 5.566641 3.927193 15 S 5.002049 2.519127 5.686781 4.193892 2.296755 16 O 6.344315 2.817673 6.848623 5.009058 2.908396 17 O 4.539599 2.871504 5.767715 4.769948 2.857295 18 H 4.617804 2.114741 6.009168 4.920859 2.676107 19 H 4.872652 1.790227 4.771454 2.455969 1.083011 11 12 13 14 15 11 C 0.000000 12 H 2.674454 0.000000 13 H 4.601665 2.494987 0.000000 14 H 1.084741 2.475340 4.780891 0.000000 15 S 3.050047 4.950372 5.982491 3.744180 0.000000 16 O 4.102159 6.290492 7.354866 4.801268 1.430841 17 O 1.994156 3.916623 5.445075 2.405174 1.470265 18 H 1.085416 3.718394 5.570848 1.817106 2.988331 19 H 3.941731 5.583026 5.933341 5.002561 2.772021 16 17 18 19 16 O 0.000000 17 O 2.613240 0.000000 18 H 3.696290 2.192568 0.000000 19 H 3.034671 3.703926 3.706804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383810 0.6958953 0.5946132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9851948637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000205 -0.000077 -0.000123 Rot= 1.000000 0.000031 0.000004 -0.000025 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) = -0.464122901150E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318175 0.000585245 0.000061792 2 6 -0.000511611 0.000377272 0.000573986 3 6 0.000801192 0.000660685 -0.001169510 4 6 0.000317745 -0.001525521 -0.001141522 5 6 -0.001003339 -0.000076625 0.000497517 6 6 0.000018974 -0.000512393 0.000222088 7 1 0.000218442 -0.000199359 0.000137618 8 1 -0.000015968 0.000003622 0.000016059 9 1 -0.000011710 0.000025474 0.000026133 10 6 -0.003881557 0.001426846 -0.004108236 11 6 -0.006143481 -0.001621639 -0.004903358 12 1 -0.000060119 -0.000016106 0.000024095 13 1 -0.000012206 0.000030954 0.000040004 14 1 -0.000425015 -0.000160455 -0.000502025 15 16 0.004307706 -0.002396756 0.004554388 16 8 0.000239721 0.000822516 0.000457298 17 8 0.005680774 0.002439629 0.005275229 18 1 0.000296443 0.000064452 0.000184045 19 1 -0.000134165 0.000072161 -0.000245600 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143481 RMS 0.001965253 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 = 0.000005243 at pt 68 Maximum DWI gradient std dev = 0.038752840 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.53830 # 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 2.767851 -1.134349 -0.431544 2 6 0 1.609839 -1.550963 0.147203 3 6 0 0.635214 -0.600431 0.655120 4 6 0 0.931692 0.805588 0.522240 5 6 0 2.169903 1.197096 -0.121944 6 6 0 3.057585 0.269754 -0.572208 7 1 0 -1.187476 -0.479169 1.825436 8 1 0 3.503875 -1.847753 -0.803204 9 1 0 1.383133 -2.610255 0.258032 10 6 0 -0.616662 -1.029943 1.083430 11 6 0 -0.047018 1.750280 0.822446 12 1 0 2.368375 2.264143 -0.226756 13 1 0 3.993912 0.557584 -1.044485 14 1 0 0.059769 2.786148 0.516516 15 16 0 -1.919826 -0.174280 -0.568814 16 8 0 -3.205395 -0.643689 -0.146084 17 8 0 -1.373422 1.200674 -0.498579 18 1 0 -0.809591 1.591781 1.579373 19 1 0 -0.860403 -2.085087 1.110508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359966 0.000000 3 C 2.452355 1.453060 0.000000 4 C 2.836290 2.480699 1.443068 0.000000 5 C 2.426732 2.817435 2.488011 1.449627 0.000000 6 C 1.440569 2.434858 2.851567 2.450378 1.360396 7 H 4.600851 3.433684 2.169457 2.799963 4.227783 8 H 1.090325 2.139797 3.451339 3.925958 3.393332 9 H 2.138050 1.088935 2.180930 3.455661 3.906317 10 C 3.709579 2.470889 1.391088 2.466072 3.765312 11 C 4.221026 3.754908 2.453422 1.392997 2.472372 12 H 3.428012 3.907717 3.462273 2.180008 1.090397 13 H 2.177512 3.398513 3.938338 3.448670 2.141743 14 H 4.858273 4.620567 3.437915 2.164001 2.717606 15 S 4.786950 3.855706 2.864934 3.206508 4.336617 16 O 6.000158 4.908731 3.923528 4.434248 5.681805 17 O 4.754679 4.109549 2.934215 2.551807 3.563288 18 H 4.926831 4.216822 2.783433 2.183506 3.453642 19 H 4.055374 2.704689 2.156028 3.451619 4.634050 6 7 8 9 10 6 C 0.000000 7 H 4.932558 0.000000 8 H 2.176321 5.549014 0.000000 9 H 3.433299 3.688674 2.491020 0.000000 10 C 4.234435 1.086165 4.605110 2.679151 0.000000 11 C 3.711546 2.697606 5.310125 4.623653 2.849956 12 H 2.138208 4.937745 4.304572 4.996547 4.634440 13 H 1.087474 6.013159 2.466576 4.306730 5.320306 14 H 4.062567 3.732450 5.922547 5.562308 3.916822 15 S 4.997179 2.522246 5.680844 4.186548 2.271630 16 O 6.343570 2.825943 6.848057 5.008520 2.891787 17 O 4.528340 2.873586 5.759665 4.763847 2.837444 18 H 4.618669 2.119475 6.009415 4.920476 2.675185 19 H 4.871083 1.788036 4.771326 2.456821 1.083269 11 12 13 14 15 11 C 0.000000 12 H 2.683096 0.000000 13 H 4.608370 2.494673 0.000000 14 H 1.085365 2.480847 4.783378 0.000000 15 S 3.024392 4.944854 5.977807 3.723019 0.000000 16 O 4.079765 6.287202 7.353924 4.781644 1.432388 17 O 1.951031 3.899475 5.433218 2.366048 1.481212 18 H 1.086084 3.716671 5.570264 1.819881 2.994378 19 H 3.931236 5.579345 5.932292 4.992842 2.755664 16 17 18 19 16 O 0.000000 17 O 2.623367 0.000000 18 H 3.703296 2.188322 0.000000 19 H 3.025828 3.694398 3.706990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507179 0.6981140 0.5957421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2735602755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000143 -0.000069 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610032950351E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 0.000591347 0.001037334 0.000069856 2 6 -0.000861531 0.000708060 0.001039633 3 6 0.001423439 0.001081914 -0.002067295 4 6 0.000578584 -0.002602206 -0.002011510 5 6 -0.001678347 -0.000181317 0.000979286 6 6 0.000062388 -0.000961087 0.000375992 7 1 0.000384422 -0.000323424 0.000332451 8 1 -0.000035526 0.000000496 0.000016204 9 1 -0.000024956 0.000049176 0.000039452 10 6 -0.006847076 0.002696854 -0.007303696 11 6 -0.011120523 -0.003097843 -0.009026182 12 1 -0.000102996 -0.000032864 0.000044758 13 1 -0.000024846 0.000056030 0.000055593 14 1 -0.000732022 -0.000277470 -0.000867745 15 16 0.007474406 -0.004545040 0.007880219 16 8 0.000232227 0.001239082 0.000858450 17 8 0.010436964 0.004911739 0.009584593 18 1 0.000465326 0.000104530 0.000413399 19 1 -0.000221281 0.000136036 -0.000413459 ------------------------------------------------------------------- Cartesian Forces: Max 0.011120523 RMS 0.003548535 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 = 0.000005499 at pt 68 Maximum DWI gradient std dev = 0.016258145 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.80748 # 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 2.768802 -1.132645 -0.431425 2 6 0 1.608532 -1.549772 0.148906 3 6 0 0.637497 -0.598646 0.651715 4 6 0 0.932553 0.801324 0.518932 5 6 0 2.167260 1.196727 -0.120280 6 6 0 3.057685 0.268164 -0.571580 7 1 0 -1.180679 -0.484560 1.834238 8 1 0 3.503146 -1.847871 -0.803011 9 1 0 1.382613 -2.609218 0.258739 10 6 0 -0.627904 -1.025368 1.071123 11 6 0 -0.065483 1.744942 0.806971 12 1 0 2.366399 2.263463 -0.225879 13 1 0 3.993326 0.558710 -1.043494 14 1 0 0.045501 2.780642 0.499382 15 16 0 -1.915187 -0.177211 -0.563954 16 8 0 -3.205259 -0.642279 -0.144973 17 8 0 -1.360166 1.207183 -0.486473 18 1 0 -0.803043 1.593287 1.590667 19 1 0 -0.864564 -2.082335 1.102604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362719 0.000000 3 C 2.449655 1.449264 0.000000 4 C 2.831117 2.474171 1.436874 0.000000 5 C 2.425827 2.815652 2.481837 1.445489 0.000000 6 C 1.437137 2.433934 2.846950 2.447379 1.363363 7 H 4.599092 3.428516 2.171898 2.801657 4.225585 8 H 1.090360 2.141161 3.448004 3.920933 3.394155 9 H 2.139653 1.088820 2.179915 3.449936 3.904427 10 C 3.715746 2.475304 1.399727 2.465106 3.764318 11 C 4.224607 3.753734 2.451671 1.403373 2.479007 12 H 3.426036 3.905840 3.457013 2.179107 1.090290 13 H 2.175952 3.399228 3.933801 3.445050 2.143340 14 H 4.857632 4.617184 3.434131 2.169088 2.719307 15 S 4.782276 3.848206 2.858610 3.199968 4.330234 16 O 6.000993 4.907392 3.924715 4.432408 5.678601 17 O 4.746178 4.100936 2.923551 2.536163 3.546399 18 H 4.927234 4.215826 2.785921 2.188176 3.450695 19 H 4.056661 2.703584 2.158893 3.447578 4.630297 6 7 8 9 10 6 C 0.000000 7 H 4.931358 0.000000 8 H 2.174764 5.545441 0.000000 9 H 3.431417 3.683319 2.490707 0.000000 10 C 4.237366 1.086452 4.610256 2.685280 0.000000 11 C 3.719604 2.696224 5.313704 4.621283 2.839140 12 H 2.139767 4.937355 4.304455 4.994568 4.632977 13 H 1.087447 6.011662 2.467739 4.306669 5.323220 14 H 4.066050 3.734556 5.922387 5.558451 3.907183 15 S 4.992782 2.526913 5.675084 4.179350 2.247208 16 O 6.343135 2.835679 6.847566 5.008034 2.875483 17 O 4.517346 2.877484 5.751987 4.758477 2.818972 18 H 4.619144 2.125885 6.009536 4.920587 2.675436 19 H 4.869474 1.785525 4.771082 2.457543 1.083595 11 12 13 14 15 11 C 0.000000 12 H 2.692525 0.000000 13 H 4.615766 2.494307 0.000000 14 H 1.086095 2.485970 4.785684 0.000000 15 S 2.999252 4.939955 5.973446 3.704575 0.000000 16 O 4.057488 6.284365 7.353185 4.764349 1.433917 17 O 1.907455 3.882129 5.421316 2.328859 1.493519 18 H 1.086818 3.714073 5.569049 1.822290 3.002319 19 H 3.920967 5.575836 5.931268 4.984039 2.740570 16 17 18 19 16 O 0.000000 17 O 2.634672 0.000000 18 H 3.712256 2.184943 0.000000 19 H 3.018123 3.686695 3.708394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622668 0.7001842 0.5967557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5380449760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851334764081E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995819 0.001631448 0.000043592 2 6 -0.001321081 0.001101349 0.001651871 3 6 0.002306284 0.001479325 -0.003211414 4 6 0.001051916 -0.003860877 -0.003116504 5 6 -0.002477904 -0.000269241 0.001653277 6 6 0.000151126 -0.001611327 0.000546171 7 1 0.000614408 -0.000493072 0.000600651 8 1 -0.000063129 -0.000006364 0.000008876 9 1 -0.000040129 0.000075399 0.000046858 10 6 -0.010448705 0.004215621 -0.010949342 11 6 -0.017339743 -0.004861708 -0.014055516 12 1 -0.000150396 -0.000052936 0.000063634 13 1 -0.000044257 0.000086246 0.000062413 14 1 -0.001037155 -0.000400933 -0.001222982 15 16 0.010972903 -0.007580030 0.011609065 16 8 0.000103037 0.001618216 0.001368197 17 8 0.016325791 0.008531152 0.014776857 18 1 0.000707772 0.000194380 0.000706773 19 1 -0.000306556 0.000203353 -0.000582477 ------------------------------------------------------------------- Cartesian Forces: Max 0.017339743 RMS 0.005482876 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 = 0.000003990 at pt 69 Maximum DWI gradient std dev = 0.008389421 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07669 # 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 2.769897 -1.130863 -0.431390 2 6 0 1.607136 -1.548590 0.150701 3 6 0 0.640049 -0.597069 0.648214 4 6 0 0.933744 0.797141 0.515538 5 6 0 2.164644 1.196437 -0.118435 6 6 0 3.057865 0.266372 -0.570995 7 1 0 -1.173200 -0.490374 1.843325 8 1 0 3.502331 -1.848047 -0.802996 9 1 0 1.382118 -2.608254 0.259260 10 6 0 -0.639135 -1.020838 1.059338 11 6 0 -0.084256 1.739675 0.791548 12 1 0 2.364551 2.262801 -0.225106 13 1 0 3.992674 0.559818 -1.042784 14 1 0 0.032623 2.775656 0.484114 15 16 0 -1.910806 -0.180393 -0.559324 16 8 0 -3.205272 -0.641058 -0.143841 17 8 0 -1.346816 1.214461 -0.474453 18 1 0 -0.795456 1.595653 1.601763 19 1 0 -0.868337 -2.079745 1.095398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365774 0.000000 3 C 2.446780 1.445050 0.000000 4 C 2.825832 2.467593 1.430972 0.000000 5 C 2.424994 2.813969 2.475642 1.440997 0.000000 6 C 1.433416 2.433012 2.842153 2.444209 1.366629 7 H 4.597017 3.422728 2.174292 2.803555 4.223154 8 H 1.090368 2.142656 3.444360 3.915761 3.395130 9 H 2.141405 1.088718 2.178719 3.444333 3.902649 10 C 3.722349 2.479896 1.408871 2.464694 3.763593 11 C 4.228682 3.752889 2.450619 1.414523 2.486107 12 H 3.424006 3.904050 3.451876 2.178055 1.090172 13 H 2.174255 3.400085 3.929116 3.441183 2.145087 14 H 4.857129 4.614039 3.430913 2.174288 2.720756 15 S 4.777943 3.840835 2.852828 3.194114 4.324273 16 O 6.002103 4.906082 3.926293 4.431100 5.675652 17 O 4.738114 4.092811 2.913701 2.520950 3.529507 18 H 4.927407 4.214771 2.788899 2.192633 3.446831 19 H 4.058104 2.702322 2.161835 3.443865 4.626632 6 7 8 9 10 6 C 0.000000 7 H 4.929859 0.000000 8 H 2.173049 5.541379 0.000000 9 H 3.429421 3.677543 2.490302 0.000000 10 C 4.240603 1.086854 4.615659 2.691743 0.000000 11 C 3.728279 2.695394 5.317699 4.619314 2.828433 12 H 2.141507 4.937009 4.304367 4.992691 4.631869 13 H 1.087457 6.009889 2.468957 4.306623 5.326448 14 H 4.069625 3.737434 5.922343 5.555014 3.898141 15 S 4.988730 2.532365 5.669435 4.172281 2.223412 16 O 6.342931 2.846200 6.847134 5.007644 2.859533 17 O 4.506596 2.882481 5.744660 4.753795 2.801765 18 H 4.619085 2.133671 6.009402 4.921075 2.676693 19 H 4.867873 1.782817 4.770778 2.458250 1.084029 11 12 13 14 15 11 C 0.000000 12 H 2.702573 0.000000 13 H 4.623655 2.493899 0.000000 14 H 1.086938 2.490763 4.787834 0.000000 15 S 2.974525 4.935542 5.969314 3.688347 0.000000 16 O 4.035292 6.281873 7.352593 4.748918 1.435438 17 O 1.863508 3.864639 5.409409 2.293257 1.506953 18 H 1.087656 3.710550 5.567115 1.824078 3.011419 19 H 3.910891 5.572522 5.930307 4.975973 2.726239 16 17 18 19 16 O 0.000000 17 O 2.646907 0.000000 18 H 3.722529 2.181737 0.000000 19 H 3.011113 3.680376 3.710831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731276 0.7021422 0.5976719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7851563954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120130056602E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482961 0.002269705 0.000006115 2 6 -0.001826462 0.001481423 0.002334019 3 6 0.003210318 0.001654531 -0.004482137 4 6 0.001579089 -0.004976334 -0.004373500 5 6 -0.003291755 -0.000305587 0.002434463 6 6 0.000268613 -0.002357568 0.000734318 7 1 0.000866662 -0.000682018 0.000867362 8 1 -0.000094618 -0.000016640 -0.000003322 9 1 -0.000051627 0.000097537 0.000048046 10 6 -0.014183303 0.005775293 -0.014604837 11 6 -0.024029133 -0.006762734 -0.019441058 12 1 -0.000196161 -0.000071485 0.000078857 13 1 -0.000068842 0.000119259 0.000061155 14 1 -0.001308662 -0.000512867 -0.001524916 15 16 0.014518862 -0.011160824 0.015406128 16 8 -0.000091026 0.001984634 0.001930636 17 8 0.022622474 0.012870360 0.020307577 18 1 0.000990729 0.000324891 0.000980018 19 1 -0.000398122 0.000268423 -0.000758924 ------------------------------------------------------------------- Cartesian Forces: Max 0.024029133 RMS 0.007550075 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 = 0.000001678 at pt 25 Maximum DWI gradient std dev = 0.005520353 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34591 # 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 2.771094 -1.129062 -0.431391 2 6 0 1.605702 -1.547447 0.152554 3 6 0 0.642607 -0.595838 0.644636 4 6 0 0.935028 0.793259 0.512038 5 6 0 2.162084 1.196223 -0.116465 6 6 0 3.058094 0.264471 -0.570413 7 1 0 -1.165405 -0.496414 1.852153 8 1 0 3.501455 -1.848272 -0.803094 9 1 0 1.381684 -2.607385 0.259645 10 6 0 -0.650237 -1.016353 1.047936 11 6 0 -0.103193 1.734359 0.776092 12 1 0 2.362798 2.262178 -0.224411 13 1 0 3.991966 0.560935 -1.042277 14 1 0 0.020796 2.771035 0.470329 15 16 0 -1.906562 -0.183783 -0.554826 16 8 0 -3.205378 -0.639928 -0.142685 17 8 0 -1.333409 1.222348 -0.462439 18 1 0 -0.787153 1.598704 1.612112 19 1 0 -0.872023 -2.077262 1.088401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369006 0.000000 3 C 2.443894 1.440575 0.000000 4 C 2.820730 2.461288 1.425722 0.000000 5 C 2.424257 2.812412 2.469730 1.436337 0.000000 6 C 1.429556 2.432113 2.837438 2.441050 1.370060 7 H 4.594653 3.416480 2.176440 2.805527 4.220505 8 H 1.090345 2.144210 3.440570 3.910730 3.396222 9 H 2.143229 1.088633 2.177332 3.439126 3.901015 10 C 3.729157 2.484558 1.418072 2.464741 3.763040 11 C 4.233051 3.752249 2.450166 1.425936 2.493537 12 H 3.421995 3.902376 3.447108 2.176834 1.090045 13 H 2.172510 3.401052 3.924539 3.437258 2.146902 14 H 4.856747 4.611095 3.428245 2.179256 2.722035 15 S 4.773809 3.833532 2.847237 3.188643 4.318618 16 O 6.003401 4.904819 3.927952 4.430084 5.672899 17 O 4.730438 4.085139 2.904489 2.505899 3.512671 18 H 4.927244 4.213589 2.792174 2.196545 3.442088 19 H 4.059699 2.701043 2.164636 3.440570 4.623117 6 7 8 9 10 6 C 0.000000 7 H 4.928054 0.000000 8 H 2.171265 5.536916 0.000000 9 H 3.427376 3.671504 2.489799 0.000000 10 C 4.243969 1.087428 4.621141 2.698423 0.000000 11 C 3.737295 2.694912 5.321894 4.617610 2.817725 12 H 2.143358 4.936615 4.304325 4.990946 4.630983 13 H 1.087503 6.007844 2.470240 4.306603 5.329810 14 H 4.073228 3.740687 5.922380 5.551920 3.889502 15 S 4.984875 2.537833 5.663816 4.165306 2.200084 16 O 6.342868 2.856828 6.846740 5.007384 2.843945 17 O 4.496052 2.887855 5.737653 4.749736 2.785631 18 H 4.618389 2.142479 6.008912 4.921810 2.678725 19 H 4.866333 1.780020 4.770482 2.459077 1.084599 11 12 13 14 15 11 C 0.000000 12 H 2.713062 0.000000 13 H 4.631815 2.493456 0.000000 14 H 1.087916 2.495310 4.789855 0.000000 15 S 2.950043 4.931464 5.965304 3.673772 0.000000 16 O 4.013096 6.279608 7.352081 4.734834 1.436959 17 O 1.819216 3.847057 5.397528 2.258840 1.521264 18 H 1.088639 3.706104 5.564416 1.825051 3.020920 19 H 3.900910 5.569406 5.929440 4.968413 2.712145 16 17 18 19 16 O 0.000000 17 O 2.659809 0.000000 18 H 3.733443 2.178027 0.000000 19 H 3.004338 3.674971 3.714055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834642 0.7040320 0.5985148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0228401911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165854050637E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001954306 0.002806425 -0.000001132 2 6 -0.002262869 0.001760934 0.002963363 3 6 0.003787115 0.001473165 -0.005697235 4 6 0.001885360 -0.005606580 -0.005630652 5 6 -0.003967950 -0.000281810 0.003183494 6 6 0.000381360 -0.003019648 0.000944962 7 1 0.001082903 -0.000852008 0.001049809 8 1 -0.000123851 -0.000029000 -0.000015699 9 1 -0.000054090 0.000109925 0.000045623 10 6 -0.017409265 0.007158495 -0.017827092 11 6 -0.030110378 -0.008636381 -0.024468365 12 1 -0.000233804 -0.000083754 0.000091012 13 1 -0.000095239 0.000151654 0.000055845 14 1 -0.001518419 -0.000601264 -0.001741972 15 16 0.017845497 -0.014724652 0.018928273 16 8 -0.000264463 0.002378755 0.002471284 17 8 0.028350403 0.017199938 0.025451838 18 1 0.001256378 0.000468279 0.001144085 19 1 -0.000502993 0.000327526 -0.000947442 ------------------------------------------------------------------- Cartesian Forces: Max 0.030110378 RMS 0.009457670 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 = 0.000004937 at pt 27 Maximum DWI gradient std dev = 0.004461974 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.61514 # 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 2.772348 -1.127298 -0.431383 2 6 0 1.604280 -1.546373 0.154433 3 6 0 0.644941 -0.595023 0.640988 4 6 0 0.936182 0.789829 0.508415 5 6 0 2.159609 1.196079 -0.114418 6 6 0 3.058344 0.262551 -0.569799 7 1 0 -1.157615 -0.502520 1.860288 8 1 0 3.500543 -1.848539 -0.803246 9 1 0 1.381344 -2.606626 0.259948 10 6 0 -0.661127 -1.011900 1.036758 11 6 0 -0.122160 1.728891 0.760529 12 1 0 2.361116 2.261606 -0.223754 13 1 0 3.991208 0.562079 -1.041896 14 1 0 0.009752 2.766659 0.457695 15 16 0 -1.902340 -0.187345 -0.550357 16 8 0 -3.205521 -0.638800 -0.141500 17 8 0 -1.319997 1.230698 -0.450369 18 1 0 -0.778458 1.602254 1.621284 19 1 0 -0.875876 -2.074823 1.081223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372293 0.000000 3 C 2.441138 1.436013 0.000000 4 C 2.816043 2.455503 1.421342 0.000000 5 C 2.423633 2.810999 2.464326 1.431689 0.000000 6 C 1.425704 2.431259 2.833011 2.438060 1.373525 7 H 4.592027 3.409931 2.178177 2.807439 4.217662 8 H 1.090293 2.145756 3.436798 3.906070 3.397394 9 H 2.145051 1.088564 2.175782 3.434503 3.899540 10 C 3.735975 2.489222 1.426967 2.465111 3.762569 11 C 4.237528 3.751706 2.450165 1.437181 2.501178 12 H 3.420071 3.900837 3.442871 2.175462 1.089911 13 H 2.170792 3.402087 3.920266 3.433441 2.148703 14 H 4.856469 4.608332 3.426071 2.183735 2.723218 15 S 4.769735 3.826234 2.841504 3.183249 4.313158 16 O 6.004796 4.903615 3.929409 4.429117 5.670285 17 O 4.723112 4.077904 2.895738 2.490778 3.495957 18 H 4.926674 4.212237 2.795545 2.199660 3.436550 19 H 4.061443 2.699884 2.167141 3.437717 4.619797 6 7 8 9 10 6 C 0.000000 7 H 4.925948 0.000000 8 H 2.169502 5.532144 0.000000 9 H 3.425345 3.665332 2.489193 0.000000 10 C 4.247319 1.088195 4.626562 2.705231 0.000000 11 C 3.746403 2.694593 5.326103 4.616039 2.806906 12 H 2.145250 4.936101 4.304346 4.989349 4.630193 13 H 1.087579 6.005532 2.471595 4.306609 5.333145 14 H 4.076790 3.744001 5.922469 5.549104 3.881095 15 S 4.981081 2.542668 5.658150 4.158377 2.177024 16 O 6.342860 2.866992 6.846361 5.007278 2.828681 17 O 4.485693 2.893017 5.730953 4.746246 2.770362 18 H 4.617001 2.151966 6.008009 4.922667 2.681276 19 H 4.864902 1.777204 4.770269 2.460152 1.085311 11 12 13 14 15 11 C 0.000000 12 H 2.723832 0.000000 13 H 4.640041 2.492980 0.000000 14 H 1.089069 2.499673 4.791757 0.000000 15 S 2.925649 4.927584 5.961304 3.660382 0.000000 16 O 3.990831 6.277465 7.351579 4.721669 1.438491 17 O 1.774622 3.829454 5.385708 2.225306 1.536218 18 H 1.089799 3.700788 5.560953 1.825117 3.030149 19 H 3.890909 5.566480 5.928692 4.961156 2.697824 16 17 18 19 16 O 0.000000 17 O 2.673130 0.000000 18 H 3.744378 2.173262 0.000000 19 H 2.997409 3.670080 3.717802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934536 0.7058951 0.5993087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2585712573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220643880187E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.002318511 0.003132215 0.000056837 2 6 -0.002536454 0.001881348 0.003435384 3 6 0.003812921 0.000963112 -0.006716639 4 6 0.001770968 -0.005621863 -0.006748422 5 6 -0.004400195 -0.000210538 0.003778373 6 6 0.000459370 -0.003448108 0.001179782 7 1 0.001218098 -0.000973467 0.001101363 8 1 -0.000145457 -0.000041346 -0.000023453 9 1 -0.000044976 0.000110000 0.000043787 10 6 -0.019680759 0.008211279 -0.020335499 11 6 -0.034673107 -0.010296787 -0.028503783 12 1 -0.000259055 -0.000087449 0.000102511 13 1 -0.000119508 0.000180174 0.000051760 14 1 -0.001646834 -0.000658816 -0.001859637 15 16 0.020767522 -0.017776812 0.021940683 16 8 -0.000338086 0.002834024 0.002928714 17 8 0.032666709 0.020831830 0.029558016 18 1 0.001451197 0.000593833 0.001152882 19 1 -0.000620863 0.000377372 -0.001142657 ------------------------------------------------------------------- Cartesian Forces: Max 0.034673107 RMS 0.010962637 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 = 0.000006883 at pt 28 Maximum DWI gradient std dev = 0.003722140 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.88438 # 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 2.773625 -1.125611 -0.431325 2 6 0 1.602909 -1.545391 0.156312 3 6 0 0.646890 -0.594630 0.637253 4 6 0 0.937037 0.786907 0.504640 5 6 0 2.157234 1.195996 -0.112327 6 6 0 3.058596 0.260681 -0.569122 7 1 0 -1.150072 -0.508585 1.867428 8 1 0 3.499620 -1.848843 -0.803406 9 1 0 1.381129 -2.605988 0.260220 10 6 0 -0.671782 -1.007462 1.025651 11 6 0 -0.141032 1.723216 0.744833 12 1 0 2.359492 2.261095 -0.223087 13 1 0 3.990402 0.563264 -1.041571 14 1 0 -0.000662 2.762462 0.445976 15 16 0 -1.898033 -0.191060 -0.545823 16 8 0 -3.205649 -0.637595 -0.140282 17 8 0 -1.306650 1.239392 -0.438220 18 1 0 -0.769650 1.606138 1.628996 19 1 0 -0.880086 -2.072374 1.073580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375539 0.000000 3 C 2.438607 1.431511 0.000000 4 C 2.811905 2.450374 1.417892 0.000000 5 C 2.423130 2.809741 2.459543 1.427194 0.000000 6 C 1.421972 2.430468 2.828997 2.435341 1.376927 7 H 4.589160 3.403203 2.179405 2.809184 4.214653 8 H 1.090219 2.147243 3.433164 3.901922 3.398623 9 H 2.146810 1.088508 2.174125 3.430553 3.898232 10 C 3.742668 2.493860 1.435332 2.465666 3.762121 11 C 4.241980 3.751197 2.450471 1.447965 2.508927 12 H 3.418282 3.899448 3.439238 2.173981 1.089776 13 H 2.169158 3.403156 3.916407 3.429842 2.150430 14 H 4.856279 4.605751 3.424321 2.187587 2.724341 15 S 4.765594 3.818875 2.835343 3.177659 4.307788 16 O 6.006212 4.902478 3.930453 4.427977 5.667747 17 O 4.716135 4.071120 2.887317 2.475451 3.479451 18 H 4.925665 4.210697 2.798843 2.201840 3.430317 19 H 4.063337 2.698955 2.169277 3.435275 4.616702 6 7 8 9 10 6 C 0.000000 7 H 4.923559 0.000000 8 H 2.167829 5.527141 0.000000 9 H 3.423374 3.659125 2.488488 0.000000 10 C 4.250553 1.089141 4.631842 2.712123 0.000000 11 C 3.755410 2.694312 5.330197 4.614524 2.795917 12 H 2.147124 4.935425 4.304446 4.987913 4.629409 13 H 1.087671 6.002967 2.473025 4.306637 5.336341 14 H 4.080244 3.747187 5.922589 5.546540 3.872821 15 S 4.977226 2.546380 5.652367 4.151444 2.154005 16 O 6.342836 2.876271 6.845983 5.007345 2.813660 17 O 4.475531 2.897577 5.724578 4.743303 2.755781 18 H 4.614915 2.161856 6.006675 4.923556 2.684121 19 H 4.863623 1.774408 4.770206 2.461584 1.086152 11 12 13 14 15 11 C 0.000000 12 H 2.734740 0.000000 13 H 4.648169 2.492471 0.000000 14 H 1.090436 2.503865 4.793523 0.000000 15 S 2.901258 4.923793 5.957217 3.647872 0.000000 16 O 3.968467 6.275353 7.351022 4.709143 1.440041 17 O 1.729846 3.811922 5.374006 2.192521 1.551614 18 H 1.091152 3.694687 5.556763 1.824271 3.038586 19 H 3.880822 5.563736 5.928078 4.954080 2.682914 16 17 18 19 16 O 0.000000 17 O 2.686642 0.000000 18 H 3.754833 2.167084 0.000000 19 H 2.990032 3.665418 3.721845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032502 0.7077655 0.6000738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4982141872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281809729620E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528559 0.003214490 0.000194370 2 6 -0.002616387 0.001830415 0.003701636 3 6 0.003277845 0.000275012 -0.007491646 4 6 0.001208266 -0.005130433 -0.007649815 5 6 -0.004566392 -0.000113179 0.004157799 6 6 0.000487914 -0.003583288 0.001435577 7 1 0.001255305 -0.001035366 0.001022831 8 1 -0.000156175 -0.000051503 -0.000023302 9 1 -0.000024949 0.000098449 0.000046348 10 6 -0.020871611 0.008863704 -0.022042770 11 6 -0.037209264 -0.011540154 -0.031116618 12 1 -0.000270627 -0.000083053 0.000116118 13 1 -0.000138527 0.000202521 0.000053250 14 1 -0.001683619 -0.000680238 -0.001878271 15 16 0.023186613 -0.020055901 0.024332585 16 8 -0.000267379 0.003362280 0.003273886 17 8 0.035058452 0.023331724 0.032182220 18 1 0.001545706 0.000680226 0.001016301 19 1 -0.000743730 0.000414293 -0.001330499 ------------------------------------------------------------------- Cartesian Forces: Max 0.037209264 RMS 0.011930724 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 = 0.000007632 at pt 19 Maximum DWI gradient std dev = 0.003120631 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.15362 # 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 2.774902 -1.124027 -0.431183 2 6 0 1.601613 -1.544521 0.158176 3 6 0 0.648350 -0.594623 0.633381 4 6 0 0.937471 0.784478 0.500668 5 6 0 2.154958 1.195968 -0.110210 6 6 0 3.058836 0.258911 -0.568346 7 1 0 -1.142948 -0.514559 1.873389 8 1 0 3.498712 -1.849176 -0.803526 9 1 0 1.381067 -2.605479 0.260515 10 6 0 -0.682233 -1.003021 1.014449 11 6 0 -0.159680 1.717341 0.729030 12 1 0 2.357914 2.260652 -0.222361 13 1 0 3.989552 0.564503 -1.041233 14 1 0 -0.010498 2.758437 0.435024 15 16 0 -1.893542 -0.194935 -0.541133 16 8 0 -3.205715 -0.636242 -0.139018 17 8 0 -1.293474 1.248340 -0.426016 18 1 0 -0.760955 1.610223 1.635106 19 1 0 -0.884800 -2.069878 1.065262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378683 0.000000 3 C 2.436348 1.427178 0.000000 4 C 2.808361 2.445940 1.415317 0.000000 5 C 2.422754 2.808648 2.455404 1.422944 0.000000 6 C 1.418432 2.429753 2.825440 2.432940 1.380203 7 H 4.586072 3.396380 2.180087 2.810695 4.211503 8 H 1.090129 2.148644 3.429748 3.898334 3.399892 9 H 2.148470 1.088460 2.172428 3.427281 3.897094 10 C 3.749171 2.498476 1.443071 2.466285 3.761657 11 C 4.246321 3.750703 2.450966 1.458123 2.516684 12 H 3.416656 3.898223 3.436204 2.172446 1.089642 13 H 2.167641 3.404235 3.912996 3.426521 2.152043 14 H 4.856161 4.603368 3.422928 2.190769 2.725397 15 S 4.761268 3.811368 2.828507 3.171630 4.302401 16 O 6.007585 4.901397 3.930922 4.426469 5.665212 17 O 4.709547 4.064835 2.879152 2.459883 3.463258 18 H 4.924222 4.208974 2.801953 2.203056 3.423490 19 H 4.065391 2.698343 2.171048 3.433189 4.613850 6 7 8 9 10 6 C 0.000000 7 H 4.920906 0.000000 8 H 2.166295 5.521964 0.000000 9 H 3.421498 3.652939 2.487689 0.000000 10 C 4.253623 1.090244 4.636951 2.719098 0.000000 11 C 3.764179 2.694021 5.334098 4.613044 2.784761 12 H 2.148945 4.934572 4.304632 4.986645 4.628580 13 H 1.087769 6.000163 2.474525 4.306684 5.339339 14 H 4.083527 3.750178 5.922724 5.544231 3.864651 15 S 4.973205 2.548621 5.646395 4.144445 2.130753 16 O 6.342729 2.884371 6.845591 5.007603 2.798745 17 O 4.465627 2.901333 5.718581 4.740929 2.741747 18 H 4.612163 2.171957 6.004926 4.924419 2.687091 19 H 4.862530 1.771646 4.770352 2.463460 1.087106 11 12 13 14 15 11 C 0.000000 12 H 2.745653 0.000000 13 H 4.656070 2.491930 0.000000 14 H 1.092051 2.507852 4.795110 0.000000 15 S 2.876872 4.920001 5.952953 3.636089 0.000000 16 O 3.946034 6.273189 7.350350 4.697103 1.441612 17 O 1.685106 3.794586 5.362508 2.160511 1.567283 18 H 1.092693 3.687897 5.551904 1.822574 3.045877 19 H 3.870643 5.561174 5.927613 4.947144 2.667111 16 17 18 19 16 O 0.000000 17 O 2.700126 0.000000 18 H 3.764435 2.159342 0.000000 19 H 2.981987 3.660805 3.726018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129790 0.7096716 0.6008262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7459715665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346207974921E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002579255 0.003080250 0.000408325 2 6 -0.002525334 0.001631157 0.003762615 3 6 0.002314450 -0.000421397 -0.008043087 4 6 0.000305560 -0.004351228 -0.008314173 5 6 -0.004505047 -0.000010330 0.004314703 6 6 0.000465975 -0.003442275 0.001705569 7 1 0.001200985 -0.001042026 0.000844318 8 1 -0.000154862 -0.000057664 -0.000013478 9 1 0.000003136 0.000077977 0.000055841 10 6 -0.021076444 0.009105233 -0.022979525 11 6 -0.037541491 -0.012163305 -0.032049426 12 1 -0.000269394 -0.000072643 0.000134010 13 1 -0.000150358 0.000217421 0.000063008 14 1 -0.001626330 -0.000661190 -0.001806281 15 16 0.025054272 -0.021511655 0.026060017 16 8 -0.000044615 0.003955961 0.003507577 17 8 0.035293235 0.024511968 0.033063494 18 1 0.001536104 0.000718836 0.000780785 19 1 -0.000859097 0.000434910 -0.001494292 ------------------------------------------------------------------- Cartesian Forces: Max 0.037541491 RMS 0.012315339 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 = 0.000007773 at pt 19 Maximum DWI gradient std dev = 0.002780785 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.42286 # 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 2.776167 -1.122556 -0.430918 2 6 0 1.600397 -1.543779 0.160023 3 6 0 0.649251 -0.594948 0.629287 4 6 0 0.937397 0.782480 0.496427 5 6 0 2.152761 1.195989 -0.108069 6 6 0 3.059052 0.257272 -0.567435 7 1 0 -1.136360 -0.520448 1.878063 8 1 0 3.497845 -1.849527 -0.803555 9 1 0 1.381182 -2.605109 0.260890 10 6 0 -0.692569 -0.998555 1.002963 11 6 0 -0.177948 1.711336 0.713207 12 1 0 2.356374 2.260280 -0.221511 13 1 0 3.988661 0.565807 -1.040812 14 1 0 -0.019729 2.754624 0.424752 15 16 0 -1.888758 -0.199008 -0.536185 16 8 0 -3.205672 -0.634658 -0.137685 17 8 0 -1.280619 1.257476 -0.413824 18 1 0 -0.752528 1.614416 1.639593 19 1 0 -0.890142 -2.067316 1.056077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381693 0.000000 3 C 2.434374 1.423084 0.000000 4 C 2.805389 2.442175 1.413502 0.000000 5 C 2.422502 2.807723 2.451875 1.418983 0.000000 6 C 1.415128 2.429127 2.822333 2.430857 1.383319 7 H 4.582772 3.389500 2.180229 2.811941 4.208229 8 H 1.090029 2.149947 3.426586 3.895293 3.401194 9 H 2.150010 1.088416 2.170757 3.424644 3.896127 10 C 3.755465 2.503100 1.450177 2.466872 3.761159 11 C 4.250501 3.750240 2.451580 1.467570 2.524338 12 H 3.415209 3.897170 3.433723 2.170903 1.089515 13 H 2.166260 3.405314 3.910018 3.423486 2.153524 14 H 4.856102 4.601213 3.421841 2.193303 2.726344 15 S 4.756632 3.803593 2.820741 3.164926 4.296879 16 O 6.008862 4.900350 3.930680 4.424409 5.662591 17 O 4.703441 4.059136 2.871228 2.444131 3.447516 18 H 4.922369 4.207087 2.804816 2.203360 3.416154 19 H 4.067622 2.698109 2.172498 3.431392 4.611253 6 7 8 9 10 6 C 0.000000 7 H 4.918007 0.000000 8 H 2.164924 5.516646 0.000000 9 H 3.419736 3.646790 2.486807 0.000000 10 C 4.256514 1.091484 4.641899 2.726193 0.000000 11 C 3.772601 2.693752 5.337768 4.611635 2.773500 12 H 2.150688 4.933543 4.304909 4.985551 4.627677 13 H 1.087865 5.997134 2.476092 4.306749 5.342111 14 H 4.086574 3.753009 5.922859 5.542214 3.856604 15 S 4.968903 2.549121 5.640141 4.137289 2.106922 16 O 6.342475 2.891078 6.845175 5.008070 2.783736 17 O 4.456092 2.904233 5.713062 4.739197 2.728143 18 H 4.608791 2.182164 6.002795 4.925234 2.690077 19 H 4.861650 1.768922 4.770754 2.465858 1.088166 11 12 13 14 15 11 C 0.000000 12 H 2.756415 0.000000 13 H 4.663630 2.491355 0.000000 14 H 1.093933 2.511552 4.796455 0.000000 15 S 2.852589 4.916122 5.948415 3.624998 0.000000 16 O 3.923622 6.270888 7.349501 4.685488 1.443210 17 O 1.640754 3.777608 5.351339 2.129438 1.583082 18 H 1.094407 3.680505 5.546442 1.820140 3.051809 19 H 3.860439 5.558793 5.927310 4.940374 2.650114 16 17 18 19 16 O 0.000000 17 O 2.713346 0.000000 18 H 3.772925 2.150072 0.000000 19 H 2.973088 3.656135 3.730225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227427 0.7116397 0.6015792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0047165589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410604448424E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487400 0.002782183 0.000687630 2 6 -0.002310139 0.001322605 0.003642386 3 6 0.001096181 -0.001001713 -0.008419350 4 6 -0.000771667 -0.003495978 -0.008746678 5 6 -0.004274015 0.000081198 0.004268675 6 6 0.000399705 -0.003080048 0.001981350 7 1 0.001073619 -0.001005534 0.000604410 8 1 -0.000141574 -0.000058588 0.000007038 9 1 0.000035483 0.000051888 0.000073580 10 6 -0.020465200 0.008951698 -0.023209527 11 6 -0.035666518 -0.011985165 -0.031148672 12 1 -0.000257079 -0.000058589 0.000157624 13 1 -0.000153941 0.000224250 0.000082467 14 1 -0.001478357 -0.000599227 -0.001654644 15 16 0.026332607 -0.022209488 0.027085793 16 8 0.000313293 0.004597089 0.003648577 17 8 0.033297711 0.024336810 0.032053197 18 1 0.001435999 0.000710640 0.000505021 19 1 -0.000953508 0.000435969 -0.001618876 ------------------------------------------------------------------- Cartesian Forces: Max 0.035666518 RMS 0.012116898 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= -0.0011123298 Current lowest Hessian eigenvalue = 0.0002115935 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007734 at pt 29 Maximum DWI gradient std dev = 0.002569780 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69209 # 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 2.777416 -1.121198 -0.430478 2 6 0 1.599255 -1.543181 0.161859 3 6 0 0.649520 -0.595557 0.624824 4 6 0 0.936740 0.780828 0.491805 5 6 0 2.150609 1.196051 -0.105893 6 6 0 3.059235 0.255785 -0.566333 7 1 0 -1.130388 -0.526322 1.881368 8 1 0 3.497050 -1.849881 -0.803420 9 1 0 1.381506 -2.604891 0.261423 10 6 0 -0.702930 -0.994038 0.990942 11 6 0 -0.195623 1.705344 0.697532 12 1 0 2.354858 2.259979 -0.220450 13 1 0 3.987732 0.567196 -1.040217 14 1 0 -0.028254 2.751109 0.415126 15 16 0 -1.883539 -0.203360 -0.530856 16 8 0 -3.205465 -0.632735 -0.136242 17 8 0 -1.268315 1.266754 -0.401777 18 1 0 -0.744461 1.618658 1.642541 19 1 0 -0.896247 -2.064680 1.045795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384556 0.000000 3 C 2.432673 1.419269 0.000000 4 C 2.802927 2.439017 1.412311 0.000000 5 C 2.422372 2.806969 2.448892 1.415320 0.000000 6 C 1.412077 2.428597 2.819639 2.429056 1.386256 7 H 4.579240 3.382553 2.179856 2.812924 4.204844 8 H 1.089926 2.151152 3.423687 3.892740 3.402521 9 H 2.151427 1.088374 2.169168 3.422570 3.895331 10 C 3.761571 2.507787 1.456692 2.467347 3.760615 11 C 4.254492 3.749859 2.452284 1.476245 2.531734 12 H 3.413946 3.896295 3.431726 2.169390 1.089395 13 H 2.165023 3.406391 3.907431 3.420714 2.154865 14 H 4.856088 4.599332 3.421041 2.195245 2.727107 15 S 4.751526 3.795369 2.811726 3.157282 4.291071 16 O 6.009994 4.899296 3.929569 4.421590 5.659762 17 O 4.697987 4.054180 2.863600 2.428350 3.432432 18 H 4.920146 4.205074 2.807433 2.202859 3.408379 19 H 4.070054 2.698302 2.173692 3.429819 4.608913 6 7 8 9 10 6 C 0.000000 7 H 4.914863 0.000000 8 H 2.163729 5.511178 0.000000 9 H 3.418103 3.640643 2.485852 0.000000 10 C 4.259231 1.092857 4.646723 2.733482 0.000000 11 C 3.780566 2.693619 5.341190 4.610385 2.762265 12 H 2.152342 4.932347 4.305276 4.984634 4.626679 13 H 1.087957 5.993880 2.477722 4.306834 5.344659 14 H 4.089314 3.755811 5.922983 5.540558 3.848750 15 S 4.964180 2.547619 5.633476 4.129839 2.082036 16 O 6.341996 2.896207 6.844726 5.008776 2.768350 17 O 4.447115 2.906354 5.708190 4.738251 2.714867 18 H 4.604851 2.192468 6.000325 4.926012 2.693044 19 H 4.861003 1.766224 4.771456 2.468851 1.089337 11 12 13 14 15 11 C 0.000000 12 H 2.766814 0.000000 13 H 4.670719 2.490745 0.000000 14 H 1.096080 2.514834 4.797463 0.000000 15 S 2.828629 4.912066 5.943486 3.614671 0.000000 16 O 3.901402 6.268339 7.348407 4.674300 1.444843 17 O 1.597345 3.761218 5.340695 2.099618 1.598873 18 H 1.096257 3.672574 5.540435 1.817125 3.056289 19 H 3.850355 5.556593 5.927181 4.933860 2.631556 16 17 18 19 16 O 0.000000 17 O 2.726007 0.000000 18 H 3.780130 2.139509 0.000000 19 H 2.963134 3.651349 3.734451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326281 0.7136995 0.6023447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2762320661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471854006435E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002276455 0.002375042 0.001019896 2 6 -0.002021547 0.000946002 0.003368559 3 6 -0.000220235 -0.001401245 -0.008667112 4 6 -0.001855119 -0.002714977 -0.008952204 5 6 -0.003923264 0.000148130 0.004043883 6 6 0.000298387 -0.002560566 0.002253060 7 1 0.000895074 -0.000940022 0.000339144 8 1 -0.000116774 -0.000053514 0.000039363 9 1 0.000068119 0.000023358 0.000099910 10 6 -0.019188784 0.008419728 -0.022774615 11 6 -0.031670074 -0.010871535 -0.028339309 12 1 -0.000235330 -0.000042925 0.000187769 13 1 -0.000148421 0.000222561 0.000112414 14 1 -0.001247782 -0.000494386 -0.001434824 15 16 0.026966523 -0.022247685 0.027339659 16 8 0.000775645 0.005263286 0.003724008 17 8 0.029093057 0.022852326 0.029087209 18 1 0.001267740 0.000662175 0.000244466 19 1 -0.001013671 0.000414246 -0.001691275 ------------------------------------------------------------------- Cartesian Forces: Max 0.031670074 RMS 0.011363506 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 = 0.000007638 at pt 29 Maximum DWI gradient std dev = 0.002594193 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 2.96129 # 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 2.778649 -1.119950 -0.429785 2 6 0 1.598167 -1.542745 0.163696 3 6 0 0.649052 -0.596413 0.619761 4 6 0 0.935409 0.779416 0.486629 5 6 0 2.148456 1.196149 -0.103658 6 6 0 3.059371 0.254469 -0.564957 7 1 0 -1.125104 -0.532328 1.883200 8 1 0 3.496377 -1.850216 -0.803000 9 1 0 1.382078 -2.604847 0.262224 10 6 0 -0.713516 -0.989441 0.978047 11 6 0 -0.212355 1.699616 0.682305 12 1 0 2.353353 2.259752 -0.219040 13 1 0 3.986778 0.568695 -1.039313 14 1 0 -0.035878 2.748045 0.406177 15 16 0 -1.877687 -0.208132 -0.524983 16 8 0 -3.205019 -0.630312 -0.134617 17 8 0 -1.256942 1.276139 -0.390108 18 1 0 -0.736783 1.622933 1.644121 19 1 0 -0.903277 -2.061983 1.034097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387268 0.000000 3 C 2.431217 1.415754 0.000000 4 C 2.800882 2.436384 1.411605 0.000000 5 C 2.422358 2.806392 2.446390 1.411945 0.000000 6 C 1.409293 2.428175 2.817303 2.427472 1.389001 7 H 4.575422 3.375477 2.178994 2.813680 4.201361 8 H 1.089821 2.152264 3.421042 3.890586 3.403866 9 H 2.152720 1.088330 2.167710 3.420980 3.894711 10 C 3.767524 2.512606 1.462680 2.467650 3.760023 11 C 4.258263 3.749647 2.453097 1.484055 2.538631 12 H 3.412869 3.895610 3.430146 2.167932 1.089287 13 H 2.163937 3.407473 3.905178 3.418151 2.156055 14 H 4.856107 4.597802 3.420548 2.196673 2.727568 15 S 4.745728 3.786427 2.801002 3.148351 4.284781 16 O 6.010919 4.898175 3.927353 4.417739 5.656555 17 O 4.693486 4.050241 2.856414 2.412841 3.418361 18 H 4.917596 4.202995 2.809866 2.201712 3.400218 19 H 4.072708 2.698968 2.174695 3.428416 4.606842 6 7 8 9 10 6 C 0.000000 7 H 4.911452 0.000000 8 H 2.162715 5.505505 0.000000 9 H 3.416611 3.634399 2.484840 0.000000 10 C 4.261790 1.094376 4.651479 2.741067 0.000000 11 C 3.787916 2.693851 5.344355 4.609456 2.751300 12 H 2.153898 4.931003 4.305734 4.983905 4.625576 13 H 1.088041 5.990381 2.479408 4.306951 5.346988 14 H 4.091649 3.758837 5.923085 5.539383 3.841228 15 S 4.958844 2.543782 5.626215 4.121893 2.055441 16 O 6.341184 2.899523 6.844239 5.009763 2.752196 17 O 4.439025 2.907897 5.704262 4.738355 2.701854 18 H 4.600381 2.202975 5.997566 4.926797 2.696051 19 H 4.860608 1.763527 4.772497 2.472516 1.090641 11 12 13 14 15 11 C 0.000000 12 H 2.776515 0.000000 13 H 4.677143 2.490100 0.000000 14 H 1.098451 2.517489 4.797996 0.000000 15 S 2.805419 4.907723 5.938008 3.605315 0.000000 16 O 3.879686 6.265388 7.346974 4.663604 1.446524 17 O 1.555816 3.745796 5.330904 2.071612 1.614489 18 H 1.098178 3.664130 5.533919 1.813740 3.059325 19 H 3.840672 5.554582 5.927236 4.927782 2.610933 16 17 18 19 16 O 0.000000 17 O 2.737669 0.000000 18 H 3.785922 2.128126 0.000000 19 H 2.951880 3.646437 3.738777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427029 0.7158888 0.6031345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5609400411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527062775940E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001969586 0.001906843 0.001393620 2 6 -0.001706362 0.000539543 0.002961523 3 6 -0.001504966 -0.001601767 -0.008816143 4 6 -0.002796151 -0.002089619 -0.008919632 5 6 -0.003484777 0.000180468 0.003658249 6 6 0.000174425 -0.001946305 0.002507641 7 1 0.000687388 -0.000859170 0.000079422 8 1 -0.000080780 -0.000042207 0.000085335 9 1 0.000097040 -0.000004773 0.000134165 10 6 -0.017338541 0.007509139 -0.021661522 11 6 -0.025762585 -0.008778106 -0.023685241 12 1 -0.000205182 -0.000027256 0.000224457 13 1 -0.000132551 0.000211624 0.000153416 14 1 -0.000948969 -0.000351961 -0.001159502 15 16 0.026860534 -0.021702470 0.026689338 16 8 0.001302659 0.005928357 0.003764306 17 8 0.022838082 0.020178853 0.024245661 18 1 0.001056843 0.000583006 0.000043775 19 1 -0.001025694 0.000365799 -0.001698869 ------------------------------------------------------------------- Cartesian Forces: Max 0.026860534 RMS 0.010123068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002954763 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 3.23040 # 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 2.779865 -1.118809 -0.428700 2 6 0 1.597099 -1.542510 0.165539 3 6 0 0.647662 -0.597498 0.613727 4 6 0 0.933274 0.778130 0.480644 5 6 0 2.146248 1.196273 -0.101343 6 6 0 3.059444 0.253354 -0.563172 7 1 0 -1.120608 -0.538725 1.883382 8 1 0 3.495922 -1.850492 -0.802061 9 1 0 1.382955 -2.605012 0.263474 10 6 0 -0.724541 -0.984779 0.963857 11 6 0 -0.227524 1.694594 0.668073 12 1 0 2.351857 2.259605 -0.217057 13 1 0 3.985833 0.570330 -1.037865 14 1 0 -0.042239 2.745688 0.398047 15 16 0 -1.870925 -0.213545 -0.518363 16 8 0 -3.204218 -0.627121 -0.132682 17 8 0 -1.247174 1.285575 -0.379236 18 1 0 -0.729477 1.627257 1.644608 19 1 0 -0.911408 -2.059304 1.020552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389813 0.000000 3 C 2.429961 1.412568 0.000000 4 C 2.799140 2.434199 1.411254 0.000000 5 C 2.422445 2.806016 2.444320 1.408850 0.000000 6 C 1.406798 2.427880 2.815268 2.426013 1.391513 7 H 4.571205 3.368159 2.177672 2.814286 4.197820 8 H 1.089722 2.153284 3.418630 3.888721 3.405202 9 H 2.153895 1.088283 2.166436 3.419799 3.894287 10 C 3.773334 2.517615 1.468168 2.467731 3.759398 11 C 4.261753 3.749751 2.454097 1.490801 2.544626 12 H 3.411989 3.895141 3.428925 2.166549 1.089193 13 H 2.163015 3.408567 3.903199 3.415723 2.157069 14 H 4.856143 4.596752 3.420435 2.197665 2.727555 15 S 4.738923 3.776382 2.787889 3.137669 4.277753 16 O 6.011543 4.896889 3.923644 4.412454 5.652720 17 O 4.690476 4.047806 2.849973 2.398177 3.405953 18 H 4.914771 4.200955 2.812253 2.200130 3.391739 19 H 4.075581 2.700134 2.175564 3.427153 4.605072 6 7 8 9 10 6 C 0.000000 7 H 4.907733 0.000000 8 H 2.161886 5.499516 0.000000 9 H 3.415291 3.627874 2.483806 0.000000 10 C 4.264192 1.096065 4.656204 2.749042 0.000000 11 C 3.794377 2.694862 5.347240 4.609116 2.741086 12 H 2.155347 4.929554 4.306276 4.983391 4.624372 13 H 1.088119 5.986603 2.481128 4.307117 5.349101 14 H 4.093422 3.762508 5.923150 5.538888 3.834327 15 S 4.952629 2.537143 5.618107 4.113164 2.026321 16 O 6.339876 2.900648 6.843726 5.011103 2.734797 17 O 4.432412 2.909214 5.701812 4.739971 2.689155 18 H 4.595414 2.213927 5.994574 4.927677 2.699292 19 H 4.860476 1.760796 4.773895 2.476906 1.092125 11 12 13 14 15 11 C 0.000000 12 H 2.784942 0.000000 13 H 4.682582 2.489428 0.000000 14 H 1.100928 2.519191 4.797852 0.000000 15 S 2.783772 4.902973 5.931775 3.597354 0.000000 16 O 3.859051 6.261811 7.345072 4.653561 1.448264 17 O 1.517840 3.732032 5.322568 2.046452 1.629657 18 H 1.100051 3.655172 5.526925 1.810276 3.061029 19 H 3.831930 5.552796 5.927480 4.922490 2.587617 16 17 18 19 16 O 0.000000 17 O 2.747584 0.000000 18 H 3.790161 2.116766 0.000000 19 H 2.939061 3.641478 3.743431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1529730 0.7182543 0.6039584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8563360716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573930369439E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001592577 0.001420522 0.001794656 2 6 -0.001409038 0.000140137 0.002432030 3 6 -0.002633861 -0.001614362 -0.008867378 4 6 -0.003470455 -0.001638747 -0.008616729 5 6 -0.002975947 0.000172631 0.003124128 6 6 0.000047287 -0.001303218 0.002725045 7 1 0.000473870 -0.000775626 -0.000145052 8 1 -0.000033749 -0.000025255 0.000147658 9 1 0.000117816 -0.000029730 0.000173719 10 6 -0.014940330 0.006193243 -0.019782456 11 6 -0.018473517 -0.005851233 -0.017584399 12 1 -0.000167028 -0.000012937 0.000265877 13 1 -0.000104298 0.000190100 0.000205701 14 1 -0.000609040 -0.000186876 -0.000848521 15 16 0.025858415 -0.020588769 0.024916985 16 8 0.001841244 0.006556363 0.003801573 17 8 0.015029601 0.016583140 0.017952818 18 1 0.000829903 0.000485301 -0.000068817 19 1 -0.000973452 0.000285314 -0.001626838 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858415 RMS 0.008545564 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 = 0.000006471 at pt 29 Maximum DWI gradient std dev = 0.003681609 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 3.49931 # 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 2.781051 -1.117790 -0.426997 2 6 0 1.595994 -1.542541 0.167340 3 6 0 0.645069 -0.598802 0.606186 4 6 0 0.930167 0.776852 0.473546 5 6 0 2.143948 1.196405 -0.098962 6 6 0 3.059437 0.252492 -0.560778 7 1 0 -1.117060 -0.545909 1.881682 8 1 0 3.495884 -1.850643 -0.800151 9 1 0 1.384200 -2.605446 0.265441 10 6 0 -0.736066 -0.980253 0.948061 11 6 0 -0.240072 1.691002 0.655770 12 1 0 2.350411 2.259554 -0.214153 13 1 0 3.985012 0.572098 -1.035464 14 1 0 -0.046730 2.744434 0.391075 15 16 0 -1.862947 -0.219868 -0.510861 16 8 0 -3.202891 -0.622750 -0.130225 17 8 0 -1.240173 1.294917 -0.369866 18 1 0 -0.722523 1.631665 1.644405 19 1 0 -0.920642 -2.056911 1.004792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392124 0.000000 3 C 2.428833 1.409782 0.000000 4 C 2.797573 2.432421 1.411134 0.000000 5 C 2.422603 2.805886 2.442671 1.406078 0.000000 6 C 1.404660 2.427749 2.813482 2.424576 1.393687 7 H 4.566434 3.360492 2.175957 2.814904 4.194375 8 H 1.089635 2.154193 3.416436 3.887022 3.406449 9 H 2.154944 1.088231 2.165419 3.418976 3.894108 10 C 3.778863 2.522736 1.473064 2.467573 3.758800 11 C 4.264842 3.750401 2.455430 1.496106 2.549078 12 H 3.411335 3.894947 3.428024 2.165278 1.089120 13 H 2.162285 3.409669 3.901441 3.413373 2.157849 14 H 4.856168 4.596386 3.420832 2.198297 2.726831 15 S 4.730752 3.764797 2.771557 3.124738 4.269742 16 O 6.011713 4.895289 3.917866 4.405178 5.647919 17 O 4.689846 4.047666 2.844818 2.385395 3.396376 18 H 4.911745 4.199147 2.814817 2.198409 3.383111 19 H 4.078541 2.701732 2.176332 3.426066 4.603699 6 7 8 9 10 6 C 0.000000 7 H 4.903691 0.000000 8 H 2.161241 5.493070 0.000000 9 H 3.414216 3.620806 2.482826 0.000000 10 C 4.266392 1.097934 4.660818 2.757308 0.000000 11 C 3.799481 2.697358 5.349797 4.609782 2.732591 12 H 2.156656 4.928134 4.306881 4.983152 4.623141 13 H 1.088193 5.982543 2.482799 4.307362 5.350957 14 H 4.094396 3.767476 5.923164 5.539366 3.828671 15 S 4.945248 2.527234 5.608938 4.103364 1.994117 16 O 6.337837 2.899028 6.843253 5.012887 2.715831 17 O 4.428289 2.910887 5.701748 4.743815 2.677210 18 H 4.590008 2.225711 5.991435 4.928787 2.703183 19 H 4.860595 1.758023 4.775570 2.481900 1.093836 11 12 13 14 15 11 C 0.000000 12 H 2.791168 0.000000 13 H 4.686529 2.488771 0.000000 14 H 1.103251 2.519463 4.796771 0.000000 15 S 2.765172 4.897749 5.924613 3.591548 0.000000 16 O 3.840512 6.257306 7.342552 4.644463 1.450051 17 O 1.486276 3.721164 5.316771 2.025941 1.643867 18 H 1.101671 3.645738 5.519535 1.807149 3.061684 19 H 3.825160 5.551350 5.927881 4.918667 2.561225 16 17 18 19 16 O 0.000000 17 O 2.754475 0.000000 18 H 3.792614 2.106809 0.000000 19 H 2.924678 3.636830 3.748860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632330 0.7208324 0.6048149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1525171867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611416251866E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189120 0.000961947 0.002193542 2 6 -0.001175039 -0.000208766 0.001790504 3 6 -0.003446293 -0.001470172 -0.008772648 4 6 -0.003787138 -0.001322768 -0.008008905 5 6 -0.002419488 0.000128131 0.002466678 6 6 -0.000049263 -0.000717063 0.002874629 7 1 0.000284569 -0.000701124 -0.000299103 8 1 0.000023160 -0.000005203 0.000228117 9 1 0.000125085 -0.000048297 0.000211056 10 6 -0.012000975 0.004439957 -0.017003124 11 6 -0.011007792 -0.002612877 -0.011113002 12 1 -0.000121789 -0.000001618 0.000305436 13 1 -0.000061517 0.000156625 0.000267662 14 1 -0.000280861 -0.000030136 -0.000541750 15 16 0.023761965 -0.018841143 0.021754095 16 8 0.002311087 0.007089566 0.003865482 17 8 0.006879839 0.012629227 0.011333070 18 1 0.000615645 0.000385649 -0.000092171 19 1 -0.000840314 0.000168064 -0.001459569 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761965 RMS 0.006897141 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 = 0.000004941 at pt 33 Maximum DWI gradient std dev = 0.004420356 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 = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 3.76777 # 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 2.782167 -1.116938 -0.424374 2 6 0 1.594775 -1.542921 0.168915 3 6 0 0.641069 -0.600274 0.596652 4 6 0 0.925991 0.775516 0.465175 5 6 0 2.141586 1.196516 -0.096641 6 6 0 3.059363 0.251940 -0.557561 7 1 0 -1.114562 -0.554356 1.878145 8 1 0 3.496624 -1.850583 -0.796511 9 1 0 1.385792 -2.606201 0.268383 10 6 0 -0.747526 -0.976540 0.931143 11 6 0 -0.248806 1.689685 0.646450 12 1 0 2.349158 2.259607 -0.209960 13 1 0 3.984601 0.573874 -1.031494 14 1 0 -0.048717 2.744694 0.385679 15 16 0 -1.853709 -0.227199 -0.502750 16 8 0 -3.200853 -0.616705 -0.126966 17 8 0 -1.237368 1.303881 -0.362755 18 1 0 -0.715948 1.636187 1.644001 19 1 0 -0.930275 -2.055494 0.987201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394042 0.000000 3 C 2.427702 1.407514 0.000000 4 C 2.796082 2.431089 1.411122 0.000000 5 C 2.422772 2.806072 2.441447 1.403763 0.000000 6 C 1.402999 2.427820 2.811872 2.423097 1.395344 7 H 4.560985 3.352497 2.174068 2.815830 4.191400 8 H 1.089573 2.154932 3.414436 3.885410 3.407457 9 H 2.155848 1.088179 2.164744 3.418503 3.894243 10 C 3.783632 2.527480 1.477043 2.467283 3.758388 11 C 4.267388 3.751876 2.457290 1.499571 2.551348 12 H 3.410942 3.895107 3.427406 2.164194 1.089077 13 H 2.161779 3.410729 3.899832 3.411125 2.158318 14 H 4.856160 4.596922 3.421860 2.198644 2.725237 15 S 4.721135 3.751572 2.751687 3.109509 4.260783 16 O 6.011257 4.893206 3.909508 4.395424 5.641839 17 O 4.692635 4.050677 2.841618 2.375870 3.391117 18 H 4.908634 4.197863 2.817836 2.196895 3.374707 19 H 4.081134 2.703368 2.176996 3.425325 4.602892 6 7 8 9 10 6 C 0.000000 7 H 4.899431 0.000000 8 H 2.160764 5.486076 0.000000 9 H 3.413502 3.612917 2.482050 0.000000 10 C 4.268232 1.099894 4.664928 2.765157 0.000000 11 C 3.802728 2.702282 5.351999 4.611886 2.727366 12 H 2.157763 4.927061 4.307480 4.983269 4.622144 13 H 1.088264 5.978325 2.484217 4.307710 5.352453 14 H 4.094348 3.774548 5.923140 5.541088 3.825368 15 S 4.936685 2.514364 5.598905 4.092513 1.959897 16 O 6.334845 2.894299 6.843022 5.015148 2.695902 17 O 4.427915 2.913719 5.705214 4.750584 2.667289 18 H 4.584320 2.238794 5.988275 4.930264 2.708414 19 H 4.860839 1.755323 4.777138 2.486794 1.095756 11 12 13 14 15 11 C 0.000000 12 H 2.794221 0.000000 13 H 4.688525 2.488229 0.000000 14 H 1.105025 2.517916 4.794632 0.000000 15 S 2.751512 4.892241 5.916684 3.588795 0.000000 16 O 3.825204 6.251614 7.339373 4.636568 1.451801 17 O 1.464443 3.714825 5.314986 2.012209 1.656406 18 H 1.102811 3.636028 5.511982 1.804815 3.061903 19 H 3.821895 5.550493 5.928297 4.917395 2.532853 16 17 18 19 16 O 0.000000 17 O 2.756722 0.000000 18 H 3.792967 2.099852 0.000000 19 H 2.909812 3.633467 3.755773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728324 0.7235852 0.6056691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4273639065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640329729159E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845119 0.000581612 0.002525833 2 6 -0.001033765 -0.000456231 0.001075558 3 6 -0.003738207 -0.001226056 -0.008414177 4 6 -0.003731538 -0.001057666 -0.007134152 5 6 -0.001880089 0.000067138 0.001762414 6 6 -0.000068073 -0.000295356 0.002925698 7 1 0.000157230 -0.000643253 -0.000345609 8 1 0.000084582 0.000012168 0.000320750 9 1 0.000114074 -0.000057009 0.000229909 10 6 -0.008668417 0.002326236 -0.013346462 11 6 -0.005235540 -0.000003716 -0.006016006 12 1 -0.000074534 0.000004309 0.000327937 13 1 -0.000006001 0.000113180 0.000332581 14 1 -0.000042898 0.000076870 -0.000306323 15 16 0.020513475 -0.016390724 0.017163561 16 8 0.002601756 0.007447959 0.003961096 17 8 0.000344840 0.009174709 0.006199952 18 1 0.000443580 0.000304379 -0.000064125 19 1 -0.000625596 0.000021452 -0.001198438 ------------------------------------------------------------------- Cartesian Forces: Max 0.020513475 RMS 0.005441185 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 = 0.000003011 at pt 33 Maximum DWI gradient std dev = 0.004164711 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26805 NET REACTION COORDINATE UP TO THIS POINT = 4.03582 # 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 2.783237 -1.116305 -0.420602 2 6 0 1.593359 -1.543685 0.169920 3 6 0 0.635896 -0.601812 0.585103 4 6 0 0.920861 0.774175 0.455676 5 6 0 2.139229 1.196583 -0.094606 6 6 0 3.059322 0.251668 -0.553388 7 1 0 -1.112704 -0.564508 1.873631 8 1 0 3.498602 -1.850284 -0.790248 9 1 0 1.387517 -2.607260 0.272205 10 6 0 -0.757574 -0.974822 0.914823 11 6 0 -0.253801 1.690801 0.640041 12 1 0 2.348286 2.259735 -0.204438 13 1 0 3.985048 0.575411 -1.025294 14 1 0 -0.048383 2.746436 0.381630 15 16 0 -1.843716 -0.235218 -0.494965 16 8 0 -3.198049 -0.608607 -0.122641 17 8 0 -1.239287 1.312313 -0.357733 18 1 0 -0.709706 1.640916 1.643673 19 1 0 -0.938609 -2.056128 0.969400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395414 0.000000 3 C 2.426359 1.405787 0.000000 4 C 2.794678 2.430306 1.411134 0.000000 5 C 2.422906 2.806603 2.440541 1.402020 0.000000 6 C 1.401857 2.428068 2.810264 2.421619 1.396394 7 H 4.554815 3.344278 2.172395 2.817456 4.189329 8 H 1.089546 2.155430 3.412530 3.883924 3.408110 9 H 2.156609 1.088129 2.164409 3.418412 3.894721 10 C 3.786914 2.530884 1.479733 2.467175 3.758379 11 C 4.269474 3.754320 2.459808 1.501341 2.551578 12 H 3.410800 3.895647 3.426967 2.163372 1.089063 13 H 2.161459 3.411639 3.898212 3.409109 2.158491 14 H 4.856173 4.598400 3.423508 2.198802 2.722957 15 S 4.710683 3.737331 2.729360 3.092811 4.251375 16 O 6.010185 4.890558 3.898728 4.383145 5.634362 17 O 4.699238 4.056972 2.840620 2.370120 3.390723 18 H 4.905523 4.197350 2.821532 2.195752 3.366820 19 H 4.082586 2.704187 2.177564 3.425224 4.602752 6 7 8 9 10 6 C 0.000000 7 H 4.895137 0.000000 8 H 2.160387 5.478469 0.000000 9 H 3.413210 3.603958 2.481632 0.000000 10 C 4.269498 1.101720 4.667841 2.771143 0.000000 11 C 3.804229 2.710329 5.354021 4.615470 2.726690 12 H 2.158628 4.926781 4.307976 4.983764 4.621847 13 H 1.088336 5.974133 2.485131 4.308140 5.353479 14 H 4.093405 3.784336 5.923196 5.543993 3.825573 15 S 4.927499 2.500612 5.588917 4.081176 1.927231 16 O 6.330901 2.887163 6.843435 5.017762 2.677006 17 O 4.431849 2.918470 5.712853 4.760250 2.661283 18 H 4.578500 2.253705 5.985174 4.932168 2.715805 19 H 4.860890 1.752961 4.777821 2.490119 1.097714 11 12 13 14 15 11 C 0.000000 12 H 2.794224 0.000000 13 H 4.688846 2.487919 0.000000 14 H 1.106046 2.514831 4.791801 0.000000 15 S 2.743286 4.886929 5.908710 3.589136 0.000000 16 O 3.812815 6.244671 7.335773 4.629363 1.453363 17 O 1.452580 3.713730 5.318115 2.005398 1.667038 18 H 1.103456 3.626261 5.504490 1.803406 3.062618 19 H 3.823208 5.550517 5.928423 4.919614 2.505852 16 17 18 19 16 O 0.000000 17 O 2.753534 0.000000 18 H 3.791051 2.096201 0.000000 19 H 2.897057 3.632916 3.764994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809138 0.7263764 0.6064551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6574804611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662599871925E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667801 0.000303673 0.002707210 2 6 -0.000942908 -0.000577402 0.000368903 3 6 -0.003414762 -0.000964705 -0.007651381 4 6 -0.003406670 -0.000784422 -0.006158305 5 6 -0.001450496 0.000017551 0.001124649 6 6 0.000018342 -0.000092748 0.002885086 7 1 0.000112331 -0.000597990 -0.000285825 8 1 0.000140230 0.000021183 0.000404942 9 1 0.000086240 -0.000055255 0.000210706 10 6 -0.005375752 0.000187504 -0.009302384 11 6 -0.002213452 0.001301840 -0.003298182 12 1 -0.000036511 0.000003277 0.000314873 13 1 0.000051814 0.000069183 0.000389284 14 1 0.000059099 0.000117548 -0.000192641 15 16 0.016482576 -0.013375558 0.011796730 16 8 0.002634745 0.007576240 0.004032062 17 8 -0.003371793 0.006720148 0.003582139 18 1 0.000328657 0.000251258 -0.000039949 19 1 -0.000369491 -0.000121326 -0.000887916 ------------------------------------------------------------------- Cartesian Forces: Max 0.016482576 RMS 0.004223927 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 = 0.000001743 at pt 33 Maximum DWI gradient std dev = 0.003466373 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.30398 # 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 2.784498 -1.115917 -0.415597 2 6 0 1.591752 -1.544803 0.169991 3 6 0 0.630268 -0.603358 0.572074 4 6 0 0.914985 0.772944 0.445205 5 6 0 2.136854 1.196600 -0.093053 6 6 0 3.059521 0.251527 -0.548140 7 1 0 -1.110464 -0.576715 1.869535 8 1 0 3.502260 -1.849828 -0.780715 9 1 0 1.389039 -2.608550 0.276194 10 6 0 -0.764875 -0.976178 0.901026 11 6 0 -0.256717 1.693521 0.635055 12 1 0 2.347803 2.259863 -0.198108 13 1 0 3.986812 0.576543 -1.016253 14 1 0 -0.046983 2.749071 0.377645 15 16 0 -1.833716 -0.243364 -0.488598 16 8 0 -3.194593 -0.598172 -0.117045 17 8 0 -1.245238 1.320339 -0.353511 18 1 0 -0.703537 1.646055 1.643287 19 1 0 -0.943855 -2.059698 0.953234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396244 0.000000 3 C 2.424648 1.404437 0.000000 4 C 2.793538 2.430166 1.411158 0.000000 5 C 2.423059 2.807422 2.439681 1.400774 0.000000 6 C 1.401110 2.428345 2.808376 2.420257 1.396990 7 H 4.547889 3.335809 2.171235 2.820060 4.188254 8 H 1.089550 2.155672 3.410582 3.882757 3.408509 9 H 2.157274 1.088085 2.164273 3.418742 3.895476 10 C 3.788280 2.532082 1.481090 2.467616 3.758881 11 C 4.271510 3.757641 2.462998 1.502129 2.550736 12 H 3.410850 3.896485 3.426535 2.162810 1.089066 13 H 2.161196 3.412271 3.896323 3.407426 2.158498 14 H 4.856403 4.600644 3.425674 2.198869 2.720453 15 S 4.700487 3.723079 2.706629 3.075749 4.242096 16 O 6.008887 4.887495 3.886447 4.368606 5.625488 17 O 4.709349 4.065908 2.841626 2.367309 3.394362 18 H 4.902436 4.197681 2.826020 2.194843 3.359272 19 H 4.082283 2.703311 2.178089 3.425966 4.603147 6 7 8 9 10 6 C 0.000000 7 H 4.890799 0.000000 8 H 2.160047 5.470089 0.000000 9 H 3.413221 3.593690 2.481616 0.000000 10 C 4.270052 1.103183 4.669043 2.773878 0.000000 11 C 3.804830 2.721543 5.356271 4.620077 2.730615 12 H 2.159277 4.927569 4.308336 4.984540 4.622642 13 H 1.088409 5.969924 2.485466 4.308556 5.354010 14 H 4.092086 3.797049 5.923579 5.547662 3.829722 15 S 4.918560 2.488977 5.580207 4.070033 1.900130 16 O 6.326277 2.879332 6.845067 5.020552 2.661370 17 O 4.439728 2.925562 5.724613 4.772013 2.660564 18 H 4.572490 2.271009 5.982116 4.934519 2.725953 19 H 4.860340 1.751172 4.776879 2.490385 1.099444 11 12 13 14 15 11 C 0.000000 12 H 2.792567 0.000000 13 H 4.688496 2.487826 0.000000 14 H 1.106541 2.511138 4.788980 0.000000 15 S 2.738804 4.882175 5.901628 3.591303 0.000000 16 O 3.801136 6.236433 7.332196 4.621277 1.454622 17 O 1.446963 3.717096 5.326049 2.002917 1.676222 18 H 1.103827 3.616376 5.496943 1.802653 3.064661 19 H 3.828845 5.551505 5.927910 4.925438 2.483909 16 17 18 19 16 O 0.000000 17 O 2.745285 0.000000 18 H 3.786910 2.094453 0.000000 19 H 2.889183 3.636353 3.777106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871215 0.7290461 0.6071074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8347720329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679901395926E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-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 0.000703210 0.000109720 0.002694830 2 6 -0.000791208 -0.000597936 -0.000237930 3 6 -0.002644123 -0.000761211 -0.006462016 4 6 -0.002951963 -0.000535466 -0.005238271 5 6 -0.001159527 -0.000015604 0.000603792 6 6 0.000192851 -0.000044230 0.002799399 7 1 0.000123514 -0.000549148 -0.000181417 8 1 0.000181303 0.000023362 0.000454155 9 1 0.000052229 -0.000047919 0.000147983 10 6 -0.002660258 -0.001479732 -0.005707619 11 6 -0.001187190 0.001512136 -0.002297191 12 1 -0.000018291 -0.000002480 0.000259742 13 1 0.000098956 0.000037087 0.000429218 14 1 0.000058198 0.000108803 -0.000178063 15 16 0.012354391 -0.010211242 0.006838604 16 8 0.002423232 0.007470550 0.003981659 17 8 -0.004894556 0.004987266 0.002731104 18 1 0.000258472 0.000214378 -0.000038450 19 1 -0.000139239 -0.000218335 -0.000599529 ------------------------------------------------------------------- Cartesian Forces: Max 0.012354391 RMS 0.003227993 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003491845 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 = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.57219 # 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 2.786394 -1.115789 -0.409497 2 6 0 1.590214 -1.546201 0.168877 3 6 0 0.625120 -0.604954 0.558673 4 6 0 0.908651 0.771861 0.433971 5 6 0 2.134400 1.196552 -0.092170 6 6 0 3.060251 0.251392 -0.541710 7 1 0 -1.107031 -0.590739 1.866742 8 1 0 3.507894 -1.849306 -0.768035 9 1 0 1.390121 -2.610001 0.279077 10 6 0 -0.768807 -0.980824 0.890736 11 6 0 -0.259158 1.696711 0.630113 12 1 0 2.347396 2.259905 -0.192109 13 1 0 3.990203 0.577360 -1.004027 14 1 0 -0.045935 2.751772 0.372313 15 16 0 -1.824466 -0.251033 -0.484310 16 8 0 -3.190788 -0.585344 -0.110196 17 8 0 -1.254319 1.327816 -0.348974 18 1 0 -0.697250 1.651563 1.642590 19 1 0 -0.945180 -2.066215 0.939769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396644 0.000000 3 C 2.422686 1.403315 0.000000 4 C 2.792951 2.430682 1.411226 0.000000 5 C 2.423367 2.808376 2.438635 1.399873 0.000000 6 C 1.400593 2.428432 2.806071 2.419137 1.397359 7 H 4.540451 3.327279 2.170621 2.823559 4.187913 8 H 1.089569 2.155730 3.408659 3.882190 3.408889 9 H 2.157865 1.088049 2.164166 3.419473 3.896359 10 C 3.787912 2.530951 1.481411 2.468685 3.759745 11 C 4.273912 3.761568 2.466721 1.502530 2.549700 12 H 3.411053 3.897445 3.425978 2.162461 1.089071 13 H 2.160873 3.412500 3.894056 3.406116 2.158445 14 H 4.857092 4.603362 3.428215 2.198883 2.718146 15 S 4.691846 3.710007 2.685804 3.059327 4.233425 16 O 6.008132 4.884579 3.874135 4.352416 5.615434 17 O 4.722523 4.076703 2.844594 2.366544 3.400969 18 H 4.899496 4.198811 2.831149 2.193981 3.351815 19 H 4.080254 2.700540 2.178615 3.427419 4.603733 6 7 8 9 10 6 C 0.000000 7 H 4.886314 0.000000 8 H 2.159754 5.461097 0.000000 9 H 3.413296 3.582439 2.481948 0.000000 10 C 4.269888 1.104151 4.668614 2.772962 0.000000 11 C 3.805337 2.735062 5.359080 4.625053 2.738039 12 H 2.159747 4.929311 4.308603 4.985416 4.624457 13 H 1.088486 5.965531 2.485360 4.308833 5.354086 14 H 4.090933 3.812036 5.924527 5.551537 3.837132 15 S 4.910823 2.481443 5.573961 4.059687 1.880894 16 O 6.321536 2.872343 6.848554 5.023494 2.650332 17 O 4.450994 2.934611 5.740069 4.784758 2.665037 18 H 4.566230 2.290433 5.979166 4.937328 2.738589 19 H 4.858967 1.750002 4.774256 2.487137 1.100720 11 12 13 14 15 11 C 0.000000 12 H 2.790585 0.000000 13 H 4.688329 2.487766 0.000000 14 H 1.106833 2.507696 4.786731 0.000000 15 S 2.736025 4.877973 5.896330 3.593580 0.000000 16 O 3.788177 6.226848 7.329218 4.610777 1.455528 17 O 1.443967 3.723674 5.338285 2.002024 1.684086 18 H 1.104116 3.606393 5.489144 1.802297 3.068256 19 H 3.837463 5.553155 5.926621 4.933929 2.469014 16 17 18 19 16 O 0.000000 17 O 2.732601 0.000000 18 H 3.780707 2.093195 0.000000 19 H 2.887587 3.643607 3.791741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1917770 0.7313931 0.6075549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9602607952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693562968689E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897383 -0.000012540 0.002519250 2 6 -0.000513788 -0.000561845 -0.000662178 3 6 -0.001756509 -0.000649943 -0.005060514 4 6 -0.002456452 -0.000383403 -0.004416179 5 6 -0.000964712 -0.000049451 0.000187361 6 6 0.000417221 -0.000038347 0.002698821 7 1 0.000140268 -0.000481871 -0.000098636 8 1 0.000204105 0.000025239 0.000454843 9 1 0.000027200 -0.000042147 0.000060759 10 6 -0.000878188 -0.002326519 -0.003250029 11 6 -0.000967982 0.001191977 -0.001983081 12 1 -0.000021637 -0.000007895 0.000174733 13 1 0.000128822 0.000023042 0.000448860 14 1 0.000018004 0.000075056 -0.000199322 15 16 0.008764260 -0.007424623 0.003304248 16 8 0.002035742 0.007142120 0.003759230 17 8 -0.005298975 0.003593749 0.002500248 18 1 0.000212308 0.000177654 -0.000048239 19 1 0.000012931 -0.000250251 -0.000390175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008764260 RMS 0.002495357 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003273242 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 = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 4.84043 # 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 2.789368 -1.115863 -0.402646 2 6 0 1.589228 -1.547775 0.166634 3 6 0 0.621166 -0.606720 0.546113 4 6 0 0.902280 0.770799 0.422407 5 6 0 2.131869 1.196394 -0.092134 6 6 0 3.061808 0.251274 -0.534137 7 1 0 -1.102491 -0.605533 1.865024 8 1 0 3.515473 -1.848691 -0.753256 9 1 0 1.390899 -2.611584 0.279699 10 6 0 -0.769830 -0.987784 0.883414 11 6 0 -0.261829 1.699458 0.624666 12 1 0 2.346519 2.259814 -0.187808 13 1 0 3.995280 0.578192 -0.988816 14 1 0 -0.046007 2.753823 0.365093 15 16 0 -1.816545 -0.257807 -0.481960 16 8 0 -3.187102 -0.570535 -0.102419 17 8 0 -1.265676 1.334277 -0.343806 18 1 0 -0.690881 1.657004 1.641434 19 1 0 -0.943232 -2.074616 0.928795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420841 1.402403 0.000000 4 C 2.793082 2.431687 1.411342 0.000000 5 C 2.423893 2.809250 2.437376 1.399204 0.000000 6 C 1.400206 2.428198 2.803538 2.418355 1.397643 7 H 4.533137 3.319292 2.170373 2.827462 4.187898 8 H 1.089583 2.155729 3.407032 3.882356 3.409397 9 H 2.158354 1.088030 2.164012 3.420472 3.897178 10 C 3.786588 2.528344 1.481166 2.470040 3.760610 11 C 4.276822 3.765731 2.470690 1.502820 2.548855 12 H 3.411373 3.898313 3.425273 2.162256 1.089077 13 H 2.160473 3.412314 3.891615 3.405186 2.158359 14 H 4.858318 4.606205 3.430909 2.198845 2.716208 15 S 4.685829 3.699187 2.668541 3.044326 4.225712 16 O 6.008803 4.882696 3.863263 4.335627 5.604783 17 O 4.738147 4.088673 2.849491 2.367409 3.409643 18 H 4.896856 4.200541 2.836484 2.193069 3.344449 19 H 4.077284 2.696629 2.179107 3.429101 4.604134 6 7 8 9 10 6 C 0.000000 7 H 4.881749 0.000000 8 H 2.159555 5.452194 0.000000 9 H 3.413242 3.571343 2.482502 0.000000 10 C 4.269212 1.104689 4.667298 2.769468 0.000000 11 C 3.806129 2.749215 5.362466 4.629859 2.747051 12 H 2.160050 4.931530 4.308828 4.986210 4.626666 13 H 1.088568 5.960946 2.485048 4.308898 5.353859 14 H 4.090218 3.827692 5.926043 5.555141 3.846064 15 S 4.905121 2.477726 5.570900 4.050690 1.868884 16 O 6.317485 2.866646 6.854326 5.026927 2.643703 17 O 4.465002 2.944219 5.758326 4.797496 2.672808 18 H 4.559810 2.310517 5.976442 4.940544 2.752405 19 H 4.856982 1.749313 4.770785 2.481498 1.101513 11 12 13 14 15 11 C 0.000000 12 H 2.788832 0.000000 13 H 4.688660 2.487545 0.000000 14 H 1.107087 2.504780 4.785231 0.000000 15 S 2.733616 4.874017 5.893481 3.594750 0.000000 16 O 3.773426 6.216037 7.327475 4.597434 1.456117 17 O 1.441876 3.732145 5.354004 2.001311 1.690348 18 H 1.104403 3.596568 5.481073 1.802199 3.072853 19 H 3.847134 5.554866 5.924823 4.943339 2.460427 16 17 18 19 16 O 0.000000 17 O 2.716331 0.000000 18 H 3.772807 2.091823 0.000000 19 H 2.891472 3.652949 3.807430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958092 0.7332164 0.6077321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0415533883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704685925384E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133871 -0.000057627 0.002268272 2 6 -0.000161560 -0.000501628 -0.000868673 3 6 -0.001018397 -0.000613378 -0.003790742 4 6 -0.001971361 -0.000343106 -0.003685594 5 6 -0.000811038 -0.000091139 -0.000131904 6 6 0.000646015 -0.000007415 0.002575023 7 1 0.000137695 -0.000400514 -0.000059461 8 1 0.000211187 0.000029524 0.000418670 9 1 0.000020440 -0.000040036 -0.000018080 10 6 0.000022274 -0.002433618 -0.001975374 11 6 -0.000908033 0.000749489 -0.001823131 12 1 -0.000037335 -0.000009631 0.000084560 13 1 0.000142487 0.000023443 0.000447984 14 1 -0.000017941 0.000036883 -0.000212489 15 16 0.005954346 -0.005315952 0.001367052 16 8 0.001553900 0.006617543 0.003408686 17 8 -0.005156006 0.002452783 0.002323534 18 1 0.000178251 0.000137825 -0.000059094 19 1 0.000081204 -0.000233446 -0.000269241 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617543 RMS 0.001988485 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003177404 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 = 0.26855 NET REACTION COORDINATE UP TO THIS POINT = 5.10897 # 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 2.793678 -1.115987 -0.395301 2 6 0 1.589219 -1.549436 0.163586 3 6 0 0.618573 -0.608790 0.534845 4 6 0 0.896237 0.769543 0.410881 5 6 0 2.129331 1.196088 -0.092997 6 6 0 3.064403 0.251297 -0.525553 7 1 0 -1.097377 -0.620073 1.863549 8 1 0 3.524787 -1.847848 -0.737431 9 1 0 1.391886 -2.613306 0.277809 10 6 0 -0.769014 -0.995719 0.877622 11 6 0 -0.264764 1.701307 0.618676 12 1 0 2.344743 2.259604 -0.186018 13 1 0 4.001926 0.579414 -0.971137 14 1 0 -0.047171 2.754865 0.356260 15 16 0 -1.810227 -0.263631 -0.480869 16 8 0 -3.183996 -0.554345 -0.094069 17 8 0 -1.278460 1.339441 -0.338161 18 1 0 -0.684475 1.661918 1.639786 19 1 0 -0.939432 -2.083631 0.919203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419401 1.401714 0.000000 4 C 2.793821 2.432908 1.411476 0.000000 5 C 2.424548 2.809886 2.436013 1.398698 0.000000 6 C 1.399901 2.427699 2.801121 2.417940 1.397889 7 H 4.526438 3.312308 2.170269 2.831214 4.187859 8 H 1.089585 2.155761 3.405882 3.883122 3.410006 9 H 2.158718 1.088029 2.163832 3.421556 3.897795 10 C 3.785178 2.525413 1.480746 2.471246 3.761187 11 C 4.280112 3.769839 2.474643 1.503092 2.548218 12 H 3.411738 3.898952 3.424469 2.162115 1.089092 13 H 2.160054 3.411855 3.889330 3.404619 2.158246 14 H 4.859914 4.608894 3.433552 2.198751 2.714550 15 S 4.682923 3.691185 2.655161 3.031108 4.219164 16 O 6.011552 4.882639 3.854611 4.319254 5.594235 17 O 4.755491 4.101334 2.855954 2.369632 3.419605 18 H 4.894474 4.202576 2.841644 2.192074 3.337220 19 H 4.074354 2.692656 2.179511 3.430550 4.604173 6 7 8 9 10 6 C 0.000000 7 H 4.877244 0.000000 8 H 2.159457 5.443981 0.000000 9 H 3.413013 3.561458 2.483124 0.000000 10 C 4.268377 1.104982 4.665967 2.765114 0.000000 11 C 3.807249 2.762564 5.366211 4.634281 2.755952 12 H 2.160206 4.933706 4.309028 4.986815 4.628600 13 H 1.088648 5.956266 2.484730 4.308786 5.353581 14 H 4.089908 3.842534 5.927901 5.558265 3.854836 15 S 4.901955 2.476188 5.571171 4.043525 1.861606 16 O 6.314882 2.861917 6.862567 5.031532 2.640289 17 O 4.481030 2.952967 5.778357 4.809821 2.681536 18 H 4.553310 2.329815 5.973902 4.944067 2.766058 19 H 4.854885 1.748925 4.767524 2.475275 1.101963 11 12 13 14 15 11 C 0.000000 12 H 2.787249 0.000000 13 H 4.689434 2.487107 0.000000 14 H 1.107337 2.502119 4.784324 0.000000 15 S 2.731013 4.870054 5.893404 3.594506 0.000000 16 O 3.757377 6.204331 7.327491 4.581849 1.456493 17 O 1.440160 3.741316 5.372222 2.000430 1.694987 18 H 1.104706 3.587053 5.472758 1.802257 3.077699 19 H 3.856325 5.556168 5.923024 4.952179 2.455786 16 17 18 19 16 O 0.000000 17 O 2.697605 0.000000 18 H 3.763732 2.090235 0.000000 19 H 2.898879 3.662420 3.822745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002570 0.7344092 0.6075966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900971589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713966495337E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321710 -0.000035771 0.002023437 2 6 0.000173515 -0.000431647 -0.000895554 3 6 -0.000508678 -0.000610237 -0.002850766 4 6 -0.001528030 -0.000365827 -0.003055558 5 6 -0.000662362 -0.000127059 -0.000347399 6 6 0.000833337 0.000056184 0.002410013 7 1 0.000123070 -0.000321759 -0.000050015 8 1 0.000208604 0.000035011 0.000370164 9 1 0.000029478 -0.000037985 -0.000067407 10 6 0.000367773 -0.002161558 -0.001443265 11 6 -0.000814759 0.000365426 -0.001664526 12 1 -0.000052589 -0.000008849 0.000011361 13 1 0.000143686 0.000030394 0.000429171 14 1 -0.000036159 0.000005347 -0.000207409 15 16 0.003783739 -0.003822644 0.000514480 16 8 0.001048966 0.005943070 0.003014644 17 8 -0.004679249 0.001585063 0.002083534 18 1 0.000152200 0.000099938 -0.000066687 19 1 0.000095747 -0.000197097 -0.000208218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943070 RMS 0.001617380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003643917 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 5.37778 # 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 2.799403 -1.115965 -0.387488 2 6 0 1.590418 -1.551117 0.160119 3 6 0 0.617154 -0.611247 0.524585 4 6 0 0.890748 0.767930 0.399529 5 6 0 2.126912 1.195643 -0.094672 6 6 0 3.068125 0.251611 -0.516126 7 1 0 -1.091998 -0.633929 1.861666 8 1 0 3.535698 -1.846620 -0.720948 9 1 0 1.393684 -2.615152 0.273967 10 6 0 -0.767257 -1.003783 0.872133 11 6 0 -0.267735 1.702152 0.612260 12 1 0 2.342007 2.259335 -0.186762 13 1 0 4.009952 0.581277 -0.951550 14 1 0 -0.049004 2.754855 0.346356 15 16 0 -1.805676 -0.268607 -0.480399 16 8 0 -3.181839 -0.537345 -0.085330 17 8 0 -1.291847 1.343313 -0.332292 18 1 0 -0.677959 1.666042 1.637677 19 1 0 -0.934916 -2.092523 0.909903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.418436 1.401227 0.000000 4 C 2.794892 2.434098 1.411602 0.000000 5 C 2.425184 2.810238 2.434687 1.398311 0.000000 6 C 1.399651 2.427088 2.799083 2.417846 1.398106 7 H 4.520404 3.306335 2.170138 2.834490 4.187597 8 H 1.089579 2.155856 3.405202 3.884211 3.410610 9 H 2.158965 1.088042 2.163664 3.422565 3.898163 10 C 3.784217 2.522929 1.480360 2.472105 3.761436 11 C 4.283528 3.773715 2.478412 1.503365 2.547673 12 H 3.412060 3.899328 3.423649 2.161985 1.089122 13 H 2.159682 3.411314 3.887437 3.404362 2.158130 14 H 4.861605 4.611267 3.436011 2.198598 2.712980 15 S 4.683311 3.686265 2.645278 3.019832 4.214032 16 O 6.016756 4.884916 3.848350 4.304044 5.584458 17 O 4.773827 4.114322 2.863359 2.372836 3.430187 18 H 4.892128 4.204620 2.846460 2.190996 3.330107 19 H 4.072104 2.689351 2.179810 3.431577 4.603911 6 7 8 9 10 6 C 0.000000 7 H 4.872853 0.000000 8 H 2.159433 5.436551 0.000000 9 H 3.412672 3.553117 2.483691 0.000000 10 C 4.267719 1.105180 4.665158 2.761155 0.000000 11 C 3.808580 2.774472 5.370039 4.638304 2.763899 12 H 2.160251 4.935526 4.309190 4.987204 4.629980 13 H 1.088720 5.951538 2.484508 4.308586 5.353500 14 H 4.089816 3.855885 5.929823 5.560895 3.862601 15 S 4.901616 2.475493 5.574788 4.038718 1.856917 16 O 6.314276 2.857893 6.873391 5.038033 2.639035 17 O 4.498329 2.960216 5.799303 4.821729 2.689739 18 H 4.546717 2.347651 5.971333 4.947730 2.778848 19 H 4.853129 1.748721 4.765137 2.469804 1.102221 11 12 13 14 15 11 C 0.000000 12 H 2.785613 0.000000 13 H 4.690465 2.486527 0.000000 14 H 1.107579 2.499338 4.783735 0.000000 15 S 2.728197 4.866208 5.896254 3.593152 0.000000 16 O 3.740853 6.192300 7.329632 4.565039 1.456751 17 O 1.438662 3.750356 5.391962 1.999418 1.698306 18 H 1.105020 3.577817 5.464186 1.802389 3.082347 19 H 3.864360 5.556939 5.921650 4.959788 2.453127 16 17 18 19 16 O 0.000000 17 O 2.677673 0.000000 18 H 3.754075 2.088491 0.000000 19 H 2.908217 3.670888 3.836991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057640 0.7349348 0.6071170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135534625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721782231113E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429227 0.000023010 0.001821902 2 6 0.000438285 -0.000357477 -0.000812918 3 6 -0.000194722 -0.000607247 -0.002235922 4 6 -0.001142470 -0.000399739 -0.002537577 5 6 -0.000505105 -0.000143475 -0.000460813 6 6 0.000951364 0.000133464 0.002201864 7 1 0.000107745 -0.000257291 -0.000052508 8 1 0.000200624 0.000040677 0.000326784 9 1 0.000046001 -0.000033776 -0.000086097 10 6 0.000447241 -0.001799818 -0.001250618 11 6 -0.000668515 0.000087969 -0.001484708 12 1 -0.000059613 -0.000007863 -0.000034902 13 1 0.000135709 0.000037882 0.000396652 14 1 -0.000039334 -0.000016268 -0.000189006 15 16 0.002058961 -0.002744662 0.000213324 16 8 0.000573412 0.005170869 0.002642083 17 8 -0.003998648 0.000965924 0.001790844 18 1 0.000132487 0.000067676 -0.000069970 19 1 0.000087351 -0.000159855 -0.000178413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005170869 RMS 0.001325336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004421013 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.64668 # 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 2.806525 -1.115638 -0.379089 2 6 0 1.592901 -1.552757 0.156556 3 6 0 0.616625 -0.614101 0.514782 4 6 0 0.885953 0.765896 0.388318 5 6 0 2.124786 1.195118 -0.096968 6 6 0 3.072951 0.252329 -0.506046 7 1 0 -1.086379 -0.647191 1.859043 8 1 0 3.548166 -1.844887 -0.703637 9 1 0 1.396754 -2.617064 0.269030 10 6 0 -0.765089 -1.011664 0.866196 11 6 0 -0.270449 1.702066 0.605563 12 1 0 2.338572 2.259079 -0.189506 13 1 0 4.019129 0.583886 -0.930611 14 1 0 -0.051037 2.753911 0.335904 15 16 0 -1.803086 -0.272798 -0.480139 16 8 0 -3.180907 -0.520097 -0.076217 17 8 0 -1.305066 1.346020 -0.326474 18 1 0 -0.671209 1.669258 1.635166 19 1 0 -0.930280 -2.101068 0.900075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.417893 1.400898 0.000000 4 C 2.796012 2.435086 1.411709 0.000000 5 C 2.425687 2.810337 2.433528 1.398013 0.000000 6 C 1.399441 2.426505 2.797557 2.417974 1.398289 7 H 4.514796 3.301069 2.169875 2.837242 4.187083 8 H 1.089572 2.155999 3.404895 3.885349 3.411113 9 H 2.159119 1.088060 2.163529 3.423386 3.898297 10 C 3.783910 2.521208 1.480096 2.472656 3.761509 11 C 4.286813 3.777241 2.481888 1.503620 2.547096 12 H 3.412277 3.899471 3.422906 2.161846 1.089165 13 H 2.159390 3.410829 3.886047 3.404335 2.158032 14 H 4.863156 4.613251 3.438208 2.198385 2.711349 15 S 4.687122 3.684617 2.638439 3.010654 4.210674 16 O 6.024595 4.889766 3.844394 4.290562 5.576089 17 O 4.792464 4.127280 2.871007 2.376559 3.440832 18 H 4.889530 4.206407 2.850877 2.189850 3.323053 19 H 4.070755 2.686989 2.180009 3.432212 4.603517 6 7 8 9 10 6 C 0.000000 7 H 4.868553 0.000000 8 H 2.159442 5.429624 0.000000 9 H 3.412301 3.546053 2.484132 0.000000 10 C 4.267467 1.105357 4.665063 2.758167 0.000000 11 C 3.809952 2.784952 5.373705 4.641950 2.770727 12 H 2.160220 4.936927 4.309290 4.987389 4.630872 13 H 1.088778 5.946758 2.484403 4.308372 5.353787 14 H 4.089754 3.867735 5.931597 5.563087 3.869190 15 S 4.904301 2.474998 5.581874 4.036807 1.853639 16 O 6.316022 2.854547 6.886882 5.046924 2.639310 17 O 4.516131 2.966007 5.820481 4.833269 2.696796 18 H 4.539956 2.363984 5.968445 4.951298 2.790603 19 H 4.851960 1.748641 4.763822 2.465676 1.102378 11 12 13 14 15 11 C 0.000000 12 H 2.783773 0.000000 13 H 4.691550 2.485916 0.000000 14 H 1.107807 2.496226 4.783233 0.000000 15 S 2.725401 4.862942 5.902120 3.591179 0.000000 16 O 3.724728 6.180721 7.334118 4.548083 1.456949 17 O 1.437321 3.758795 5.412290 1.998372 1.700650 18 H 1.105335 3.568767 5.455320 1.802545 3.086623 19 H 3.871167 5.557289 5.920898 4.966102 2.451397 16 17 18 19 16 O 0.000000 17 O 2.657781 0.000000 18 H 3.744422 2.086693 0.000000 19 H 2.918550 3.677948 3.850043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125619 0.7347844 0.6062651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1144967895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728375986758E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-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 0.001459624 0.000088491 0.001664916 2 6 0.000619231 -0.000282839 -0.000681198 3 6 -0.000017350 -0.000587950 -0.001852956 4 6 -0.000818790 -0.000416810 -0.002122078 5 6 -0.000343092 -0.000139835 -0.000488386 6 6 0.000998679 0.000203629 0.001966052 7 1 0.000095495 -0.000210390 -0.000058080 8 1 0.000188671 0.000045885 0.000293750 9 1 0.000062371 -0.000027982 -0.000083726 10 6 0.000420846 -0.001474482 -0.001191412 11 6 -0.000495021 -0.000089906 -0.001294489 12 1 -0.000057253 -0.000007424 -0.000055791 13 1 0.000121932 0.000043050 0.000355464 14 1 -0.000033983 -0.000028599 -0.000164099 15 16 0.000678980 -0.001922714 0.000150213 16 8 0.000163514 0.004353121 0.002329110 17 8 -0.003233838 0.000541527 0.001467197 18 1 0.000116977 0.000041766 -0.000069589 19 1 0.000073007 -0.000128539 -0.000164899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353121 RMS 0.001091188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005360505 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.91558 # 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 2.814940 -1.114915 -0.369969 2 6 0 1.596628 -1.554292 0.153142 3 6 0 0.616734 -0.617289 0.504948 4 6 0 0.881951 0.763471 0.377207 5 6 0 2.123148 1.194590 -0.099634 6 6 0 3.078783 0.253503 -0.495513 7 1 0 -1.080472 -0.660230 1.855520 8 1 0 3.562119 -1.842603 -0.685169 9 1 0 1.401318 -2.618963 0.263785 10 6 0 -0.762795 -1.019316 0.859351 11 6 0 -0.272654 1.701187 0.598725 12 1 0 2.334873 2.258896 -0.193476 13 1 0 4.029192 0.587216 -0.908897 14 1 0 -0.052896 2.752221 0.325353 15 16 0 -1.802652 -0.276176 -0.479858 16 8 0 -3.181370 -0.503220 -0.066621 17 8 0 -1.317424 1.347713 -0.321024 18 1 0 -0.664164 1.671497 1.632297 19 1 0 -0.925765 -2.109282 0.889026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417690 1.400691 0.000000 4 C 2.796972 2.435774 1.411793 0.000000 5 C 2.425999 2.810245 2.432635 1.397788 0.000000 6 C 1.399264 2.426038 2.796586 2.418219 1.398430 7 H 4.509299 3.296104 2.169423 2.839620 4.186426 8 H 1.089568 2.156164 3.404860 3.886331 3.411456 9 H 2.159197 1.088077 2.163431 3.423956 3.898243 10 C 3.784251 2.520280 1.479975 2.473051 3.761609 11 C 4.289759 3.780332 2.484982 1.503826 2.546412 12 H 3.412362 3.899431 3.422316 2.161703 1.089211 13 H 2.159190 3.410477 3.885185 3.404446 2.157965 14 H 4.864431 4.614828 3.440095 2.198124 2.709611 15 S 4.694435 3.686377 2.634318 3.003751 4.209469 16 O 6.035058 4.897174 3.842563 4.279260 5.569700 17 O 4.810756 4.139827 2.878269 2.380360 3.451087 18 H 4.886443 4.207707 2.854848 2.188660 3.316042 19 H 4.070222 2.685517 2.180105 3.432565 4.603139 6 7 8 9 10 6 C 0.000000 7 H 4.864326 0.000000 8 H 2.159454 5.422800 0.000000 9 H 3.411962 3.539709 2.484413 0.000000 10 C 4.267722 1.105538 4.665643 2.756258 0.000000 11 C 3.811205 2.794351 5.377018 4.645220 2.776563 12 H 2.160146 4.938043 4.309315 4.987397 4.631487 13 H 1.088819 5.941951 2.484398 4.308189 5.354511 14 H 4.089600 3.878420 5.933118 5.564903 3.874738 15 S 4.910114 2.474477 5.592550 4.038203 1.851226 16 O 6.320292 2.851850 6.902984 5.058317 2.640697 17 O 4.533695 2.970745 5.841290 4.844387 2.702540 18 H 4.532984 2.379094 5.964983 4.954502 2.801365 19 H 4.851402 1.748656 4.763435 2.462929 1.102482 11 12 13 14 15 11 C 0.000000 12 H 2.781694 0.000000 13 H 4.692518 2.485368 0.000000 14 H 1.108015 2.492788 4.782683 0.000000 15 S 2.722904 4.860836 5.911000 3.589039 0.000000 16 O 3.709815 6.170439 7.341027 4.531985 1.457112 17 O 1.436116 3.766404 5.432334 1.997367 1.702261 18 H 1.105636 3.559875 5.446184 1.802697 3.090434 19 H 3.876919 5.557387 5.920745 4.971301 2.450112 16 17 18 19 16 O 0.000000 17 O 2.639123 0.000000 18 H 3.735243 2.084957 0.000000 19 H 2.929240 3.683535 3.862017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206216 0.7339711 0.6050257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0931158840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733952665965E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001426944 0.000140653 0.001537362 2 6 0.000722238 -0.000211951 -0.000540738 3 6 0.000076271 -0.000549084 -0.001606927 4 6 -0.000555670 -0.000409135 -0.001785027 5 6 -0.000188856 -0.000124128 -0.000454404 6 6 0.000990766 0.000252896 0.001726923 7 1 0.000085635 -0.000179229 -0.000064319 8 1 0.000172976 0.000049951 0.000268775 9 1 0.000073978 -0.000021789 -0.000071121 10 6 0.000360606 -0.001214029 -0.001183717 11 6 -0.000326160 -0.000191726 -0.001111006 12 1 -0.000048244 -0.000007190 -0.000058726 13 1 0.000106008 0.000045137 0.000311043 14 1 -0.000025485 -0.000033737 -0.000137903 15 16 -0.000388427 -0.001271424 0.000170067 16 8 -0.000157124 0.003543453 0.002096084 17 8 -0.002487951 0.000263246 0.001131388 18 1 0.000103149 0.000021732 -0.000066604 19 1 0.000059347 -0.000103645 -0.000161149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003543453 RMS 0.000909597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006370706 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.18443 # 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 2.824428 -1.113788 -0.360095 2 6 0 1.601444 -1.555666 0.150045 3 6 0 0.617287 -0.620685 0.494815 4 6 0 0.878812 0.760760 0.366253 5 6 0 2.122172 1.194120 -0.102379 6 6 0 3.085458 0.255104 -0.484732 7 1 0 -1.074317 -0.673471 1.850997 8 1 0 3.577303 -1.839815 -0.665414 9 1 0 1.407316 -2.620763 0.258792 10 6 0 -0.760531 -1.026750 0.851310 11 6 0 -0.274194 1.699681 0.591876 12 1 0 2.331370 2.258823 -0.197888 13 1 0 4.039845 0.591137 -0.886977 14 1 0 -0.054348 2.749998 0.315093 15 16 0 -1.804462 -0.278665 -0.479459 16 8 0 -3.183233 -0.487380 -0.056339 17 8 0 -1.328362 1.348566 -0.316313 18 1 0 -0.656936 1.672729 1.629092 19 1 0 -0.921453 -2.117224 0.876158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417745 1.400579 0.000000 4 C 2.797666 2.436139 1.411847 0.000000 5 C 2.426112 2.810017 2.432044 1.397627 0.000000 6 C 1.399119 2.425721 2.796138 2.418502 1.398522 7 H 4.503667 3.291080 2.168765 2.841865 4.185823 8 H 1.089567 2.156324 3.405012 3.887053 3.411624 9 H 2.159213 1.088092 2.163370 3.424261 3.898051 10 C 3.785103 2.520010 1.479986 2.473442 3.761882 11 C 4.292239 3.782925 2.487621 1.503962 2.545614 12 H 3.412319 3.899253 3.421912 2.161568 1.089256 13 H 2.159077 3.410275 3.884813 3.404628 2.157928 14 H 4.865395 4.616019 3.441642 2.197834 2.707818 15 S 4.705135 3.691504 2.632689 2.999265 4.210670 16 O 6.047862 4.906828 3.842589 4.270438 5.565688 17 O 4.828122 4.151604 2.884688 2.383910 3.460608 18 H 4.882769 4.208372 2.858316 2.187457 3.309154 19 H 4.070236 2.684697 2.180085 3.432746 4.602845 6 7 8 9 10 6 C 0.000000 7 H 4.860207 0.000000 8 H 2.159454 5.415741 0.000000 9 H 3.411686 3.533492 2.484529 0.000000 10 C 4.268464 1.105732 4.666726 2.755271 0.000000 11 C 3.812237 2.803112 5.379855 4.648082 2.781592 12 H 2.160050 4.939128 4.309264 4.987263 4.632025 13 H 1.088841 5.937204 2.484464 4.308051 5.355633 14 H 4.089327 3.888378 5.934363 5.566391 3.879439 15 S 4.918968 2.473866 5.606707 4.043013 1.849424 16 O 6.327028 2.849577 6.921336 5.071860 2.642770 17 O 4.550366 2.974963 5.861160 4.854921 2.707009 18 H 4.525861 2.393345 5.960830 4.957109 2.811203 19 H 4.851318 1.748743 4.763633 2.461271 1.102564 11 12 13 14 15 11 C 0.000000 12 H 2.779448 0.000000 13 H 4.693273 2.484936 0.000000 14 H 1.108200 2.489188 4.782058 0.000000 15 S 2.720907 4.860374 5.922715 3.587062 0.000000 16 O 3.696745 6.162184 7.350239 4.517577 1.457258 17 O 1.435047 3.773094 5.451331 1.996447 1.703281 18 H 1.105909 3.551244 5.436929 1.802836 3.093662 19 H 3.881820 5.557357 5.921008 4.975592 2.449020 16 17 18 19 16 O 0.000000 17 O 2.622752 0.000000 18 H 3.726784 2.083386 0.000000 19 H 2.939658 3.687717 3.873063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297361 0.7325470 0.6034145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0499005620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738710877923E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347524 0.000171056 0.001422408 2 6 0.000760534 -0.000149415 -0.000415454 3 6 0.000123043 -0.000495418 -0.001431377 4 6 -0.000350904 -0.000380425 -0.001504845 5 6 -0.000055948 -0.000104575 -0.000383166 6 6 0.000947095 0.000276432 0.001507898 7 1 0.000076723 -0.000159742 -0.000070938 8 1 0.000154314 0.000052245 0.000247583 9 1 0.000079203 -0.000016011 -0.000056220 10 6 0.000296397 -0.001012542 -0.001193609 11 6 -0.000185850 -0.000241057 -0.000948309 12 1 -0.000036301 -0.000006739 -0.000051610 13 1 0.000091022 0.000044465 0.000268478 14 1 -0.000017109 -0.000033962 -0.000113719 15 16 -0.001155782 -0.000756397 0.000197750 16 8 -0.000376123 0.002796028 0.001947903 17 8 -0.001835246 0.000092747 0.000801993 18 1 0.000089184 0.000006900 -0.000061871 19 1 0.000048226 -0.000083591 -0.000162895 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796028 RMS 0.000777132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007321822 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.45323 # 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 2.834637 -1.112328 -0.349601 2 6 0 1.607080 -1.556838 0.147342 3 6 0 0.618146 -0.624124 0.484354 4 6 0 0.876539 0.757915 0.355622 5 6 0 2.121951 1.193742 -0.104910 6 6 0 3.092743 0.257036 -0.473879 7 1 0 -1.068082 -0.687214 1.845430 8 1 0 3.593239 -1.836653 -0.644613 9 1 0 1.414421 -2.622393 0.254334 10 6 0 -0.758383 -1.033954 0.841960 11 6 0 -0.275059 1.697725 0.585119 12 1 0 2.328437 2.258863 -0.202074 13 1 0 4.050785 0.595433 -0.865328 14 1 0 -0.055309 2.747461 0.305428 15 16 0 -1.808390 -0.280218 -0.478951 16 8 0 -3.186288 -0.473153 -0.045141 17 8 0 -1.337539 1.348773 -0.312707 18 1 0 -0.649813 1.672982 1.625553 19 1 0 -0.917372 -2.124910 0.861103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417986 1.400544 0.000000 4 C 2.798088 2.436217 1.411868 0.000000 5 C 2.426057 2.809700 2.431727 1.397529 0.000000 6 C 1.399007 2.425541 2.796120 2.418784 1.398568 7 H 4.497788 3.285764 2.167919 2.844200 4.185467 8 H 1.089567 2.156459 3.405286 3.887507 3.411636 9 H 2.159177 1.088105 2.163340 3.424333 3.897761 10 C 3.786259 2.520183 1.480093 2.473922 3.762381 11 C 4.294218 3.785007 2.489770 1.504024 2.544758 12 H 3.412174 3.898977 3.421680 2.161453 1.089294 13 H 2.159036 3.410200 3.884839 3.404843 2.157918 14 H 4.866088 4.616873 3.442839 2.197533 2.706082 15 S 4.718774 3.699654 2.633306 2.997177 4.214266 16 O 6.062407 4.918110 3.844070 4.264118 5.564127 17 O 4.844113 4.162332 2.890041 2.387031 3.469191 18 H 4.878583 4.208374 2.861250 2.186280 3.302552 19 H 4.070466 2.684216 2.179934 3.432827 4.602620 6 7 8 9 10 6 C 0.000000 7 H 4.856261 0.000000 8 H 2.159440 5.408275 0.000000 9 H 3.411476 3.526943 2.484499 0.000000 10 C 4.269574 1.105936 4.668066 2.754909 0.000000 11 C 3.813024 2.811619 5.382174 4.650503 2.785972 12 H 2.159943 4.940444 4.309155 4.987022 4.632613 13 H 1.088847 5.932638 2.484574 4.307953 5.357036 14 H 4.088981 3.897987 5.935367 5.567589 3.883462 15 S 4.930494 2.473145 5.623835 4.050926 1.848090 16 O 6.335868 2.847258 6.941216 5.086791 2.645027 17 O 4.565662 2.979162 5.879598 4.864667 2.710363 18 H 4.518766 2.407035 5.956062 4.958987 2.820160 19 H 4.851481 1.748881 4.764019 2.460267 1.102647 11 12 13 14 15 11 C 0.000000 12 H 2.777182 0.000000 13 H 4.693801 2.484630 0.000000 14 H 1.108360 2.485665 4.781411 0.000000 15 S 2.719486 4.861782 5.936832 3.585440 0.000000 16 O 3.685810 6.156357 7.361373 4.505361 1.457401 17 O 1.434128 3.778873 5.468724 1.995628 1.703804 18 H 1.106144 3.543085 5.427819 1.802961 3.096163 19 H 3.886035 5.557255 5.921436 4.979149 2.447968 16 17 18 19 16 O 0.000000 17 O 2.609383 0.000000 18 H 3.718981 2.082050 0.000000 19 H 2.949163 3.690643 3.883291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395686 0.7306197 0.6014920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9874203146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742838550055E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238351 0.000180991 0.001309486 2 6 0.000750008 -0.000098808 -0.000317301 3 6 0.000144316 -0.000435055 -0.001289936 4 6 -0.000200977 -0.000339384 -0.001269336 5 6 0.000046494 -0.000085740 -0.000294233 6 6 0.000883904 0.000277478 0.001323779 7 1 0.000068027 -0.000147478 -0.000077573 8 1 0.000134516 0.000052376 0.000227060 9 1 0.000078633 -0.000011140 -0.000043460 10 6 0.000239420 -0.000857976 -0.001202398 11 6 -0.000085235 -0.000256802 -0.000814334 12 1 -0.000024442 -0.000005898 -0.000040156 13 1 0.000078557 0.000041851 0.000231433 14 1 -0.000010367 -0.000031335 -0.000093241 15 16 -0.001649097 -0.000365190 0.000203560 16 8 -0.000493986 0.002156069 0.001872332 17 8 -0.001312490 -0.000003693 0.000496840 18 1 0.000074598 -0.000003454 -0.000056219 19 1 0.000039770 -0.000066812 -0.000166303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156069 RMS 0.000685286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008099262 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.72206 # 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 2.845153 -1.110647 -0.338748 2 6 0 1.613199 -1.557801 0.145010 3 6 0 0.619204 -0.627462 0.473694 4 6 0 0.875044 0.755087 0.345506 5 6 0 2.122464 1.193464 -0.106976 6 6 0 3.100377 0.259170 -0.463062 7 1 0 -1.061994 -0.701562 1.838853 8 1 0 3.609340 -1.833285 -0.623294 9 1 0 1.422161 -2.623816 0.250422 10 6 0 -0.756396 -1.040901 0.831370 11 6 0 -0.275369 1.695490 0.578510 12 1 0 2.326282 2.259002 -0.205538 13 1 0 4.061735 0.599884 -0.844221 14 1 0 -0.055824 2.744797 0.296523 15 16 0 -1.814086 -0.280878 -0.478402 16 8 0 -3.190149 -0.460841 -0.032835 17 8 0 -1.344884 1.348529 -0.310477 18 1 0 -0.643167 1.672365 1.621667 19 1 0 -0.913529 -2.132319 0.843840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418342 1.400568 0.000000 4 C 2.798303 2.436088 1.411853 0.000000 5 C 2.425887 2.809325 2.431612 1.397487 0.000000 6 C 1.398926 2.425455 2.796399 2.419054 1.398576 7 H 4.491670 3.280077 2.166928 2.846758 4.185468 8 H 1.089565 2.156562 3.405628 3.887752 3.411538 9 H 2.159098 1.088115 2.163335 3.424232 3.897407 10 C 3.787506 2.520567 1.480251 2.474518 3.763073 11 C 4.295746 3.786623 2.491456 1.504028 2.543920 12 H 3.411965 3.898635 3.421570 2.161365 1.089324 13 H 2.159049 3.410207 3.885138 3.405075 2.157925 14 H 4.866589 4.617461 3.443716 2.197239 2.704512 15 S 4.734610 3.710183 2.635813 2.997244 4.219961 16 O 6.077886 4.930223 3.846492 4.259979 5.564717 17 O 4.858473 4.171868 2.894323 2.389680 3.476775 18 H 4.874091 4.207811 2.863673 2.185166 3.296402 19 H 4.070629 2.683801 2.179650 3.432848 4.602406 6 7 8 9 10 6 C 0.000000 7 H 4.852540 0.000000 8 H 2.159418 5.400400 0.000000 9 H 3.411316 3.519830 2.484365 0.000000 10 C 4.270883 1.106148 4.669429 2.754856 0.000000 11 C 3.813601 2.820124 5.384008 4.652489 2.789832 12 H 2.159830 4.942154 4.309010 4.986706 4.633297 13 H 1.088842 5.928343 2.484709 4.307880 5.358561 14 H 4.088632 3.907499 5.936187 5.568534 3.886949 15 S 4.944071 2.472305 5.643094 4.061261 1.847119 16 O 6.346198 2.844329 6.961701 5.102166 2.646974 17 O 4.579338 2.983709 5.896281 4.873466 2.712842 18 H 4.511910 2.420353 5.950902 4.960147 2.828286 19 H 4.851665 1.749045 4.764268 2.459505 1.102742 11 12 13 14 15 11 C 0.000000 12 H 2.775043 0.000000 13 H 4.694144 2.484429 0.000000 14 H 1.108495 2.482437 4.780820 0.000000 15 S 2.718593 4.864986 5.952717 3.584230 0.000000 16 O 3.676880 6.152916 7.373826 4.495395 1.457554 17 O 1.433368 3.783839 5.484240 1.994916 1.703912 18 H 1.106339 3.535597 5.419126 1.803078 3.097822 19 H 3.889701 5.557092 5.921802 4.982116 2.446868 16 17 18 19 16 O 0.000000 17 O 2.599212 0.000000 18 H 3.711477 2.080975 0.000000 19 H 2.957262 3.692536 3.892779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497421 0.7283422 0.5993561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9106497653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746493894886E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-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 0.001115261 0.000177156 0.001195648 2 6 0.000707180 -0.000061211 -0.000249323 3 6 0.000150647 -0.000375633 -0.001167244 4 6 -0.000098742 -0.000294744 -0.001072313 5 6 0.000116490 -0.000068952 -0.000201057 6 6 0.000812287 0.000264160 0.001178096 7 1 0.000059581 -0.000138893 -0.000083389 8 1 0.000115638 0.000050416 0.000206095 9 1 0.000074023 -0.000007399 -0.000034530 10 6 0.000192652 -0.000739486 -0.001199167 11 6 -0.000023379 -0.000252876 -0.000710449 12 1 -0.000014406 -0.000004718 -0.000027599 13 1 0.000068615 0.000038232 0.000201480 14 1 -0.000005643 -0.000027523 -0.000076937 15 16 -0.001918488 -0.000087604 0.000186970 16 8 -0.000525210 0.001647418 0.001844022 17 8 -0.000920003 -0.000055741 0.000228798 18 1 0.000059941 -0.000010134 -0.000050632 19 1 0.000033556 -0.000052467 -0.000168468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918488 RMS 0.000621461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008689546 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.99096 # 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 2.855608 -1.108852 -0.327825 2 6 0 1.619480 -1.558573 0.142937 3 6 0 0.620375 -0.630604 0.463000 4 6 0 0.874170 0.752386 0.336037 5 6 0 2.123602 1.193284 -0.108395 6 6 0 3.108118 0.261398 -0.452310 7 1 0 -1.056239 -0.716463 1.831380 8 1 0 3.625093 -1.829847 -0.602046 9 1 0 1.430075 -2.625033 0.246879 10 6 0 -0.754579 -1.047583 0.819745 11 6 0 -0.275316 1.693119 0.572044 12 1 0 2.324945 2.259223 -0.207958 13 1 0 4.072495 0.604327 -0.823699 14 1 0 -0.056015 2.742142 0.288382 15 16 0 -1.821086 -0.280786 -0.477888 16 8 0 -3.194372 -0.450397 -0.019325 17 8 0 -1.350543 1.347977 -0.309752 18 1 0 -0.637323 1.671049 1.617415 19 1 0 -0.909914 -2.139431 0.824644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418758 1.400635 0.000000 4 C 2.798394 2.435838 1.411804 0.000000 5 C 2.425657 2.808919 2.431615 1.397494 0.000000 6 C 1.398872 2.425419 2.796842 2.419314 1.398557 7 H 4.485385 3.274059 2.165842 2.849570 4.185839 8 H 1.089559 2.156635 3.406000 3.887866 3.411377 9 H 2.158989 1.088124 2.163347 3.424024 3.897018 10 C 3.788683 2.520980 1.480418 2.475215 3.763888 11 C 4.296916 3.787860 2.492757 1.503993 2.543155 12 H 3.411730 3.898253 3.421526 2.161304 1.089347 13 H 2.159094 3.410250 3.885586 3.405317 2.157942 14 H 4.866971 4.617856 3.444330 2.196963 2.703169 15 S 4.751807 3.722319 2.639768 2.999054 4.227288 16 O 6.093520 4.942424 3.849338 4.257465 5.566908 17 O 4.871144 4.180192 2.897662 2.391887 3.483412 18 H 4.869535 4.206864 2.865673 2.184144 3.290803 19 H 4.070557 2.683273 2.179250 3.432827 4.602149 6 7 8 9 10 6 C 0.000000 7 H 4.849053 0.000000 8 H 2.159396 5.392222 0.000000 9 H 3.411184 3.512127 2.484170 0.000000 10 C 4.272234 1.106365 4.670649 2.754857 0.000000 11 C 3.814020 2.828755 5.385440 4.654087 2.793294 12 H 2.159715 4.944291 4.308850 4.986344 4.634070 13 H 1.088831 5.924343 2.484855 4.307817 5.360071 14 H 4.088331 3.917045 5.936876 5.569269 3.890033 15 S 4.958999 2.471340 5.663557 4.073184 1.846419 16 O 6.357319 2.840337 6.981945 5.117168 2.648255 17 O 4.591365 2.988809 5.911088 4.881238 2.714709 18 H 4.505464 2.433411 5.945626 4.960728 2.835663 19 H 4.851719 1.749218 4.764198 2.458693 1.102853 11 12 13 14 15 11 C 0.000000 12 H 2.773127 0.000000 13 H 4.694361 2.484300 0.000000 14 H 1.108606 2.479624 4.780331 0.000000 15 S 2.718099 4.869711 5.969699 3.583398 0.000000 16 O 3.669505 6.151462 7.386935 4.487346 1.457725 17 O 1.432760 3.788132 5.497863 1.994308 1.703687 18 H 1.106497 3.528876 5.411037 1.803188 3.098588 19 H 3.892937 5.556864 5.921963 4.984624 2.445686 16 17 18 19 16 O 0.000000 17 O 2.591949 0.000000 18 H 3.703775 2.080152 0.000000 19 H 2.963758 3.693646 3.901608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599408 0.7258746 0.5971144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8257333249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749793484205E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990504 0.000166751 0.001082580 2 6 0.000647090 -0.000035093 -0.000208621 3 6 0.000147489 -0.000321911 -0.001058236 4 6 -0.000033756 -0.000252514 -0.000908607 5 6 0.000158346 -0.000054107 -0.000111721 6 6 0.000739008 0.000245055 0.001066080 7 1 0.000051781 -0.000131825 -0.000087593 8 1 0.000098925 0.000046943 0.000184979 9 1 0.000067285 -0.000004741 -0.000029451 10 6 0.000155606 -0.000648249 -0.001179583 11 6 0.000007948 -0.000238861 -0.000632899 12 1 -0.000006771 -0.000003371 -0.000015475 13 1 0.000060422 0.000034391 0.000178337 14 1 -0.000002731 -0.000023643 -0.000064507 15 16 -0.002026767 0.000092064 0.000160340 16 8 -0.000494251 0.001269045 0.001835437 17 8 -0.000635226 -0.000085613 0.000002850 18 1 0.000046049 -0.000013996 -0.000045932 19 1 0.000029047 -0.000040327 -0.000167980 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026767 RMS 0.000574141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009176951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 7.25995 # 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 2.865739 -1.107009 -0.317072 2 6 0 1.625681 -1.559187 0.140974 3 6 0 0.621590 -0.633516 0.452402 4 6 0 0.873742 0.749865 0.327272 5 6 0 2.125213 1.193200 -0.109064 6 6 0 3.115785 0.263658 -0.441595 7 1 0 -1.050913 -0.731802 1.823173 8 1 0 3.640160 -1.826420 -0.581345 9 1 0 1.437818 -2.626071 0.243435 10 6 0 -0.752922 -1.054018 0.807341 11 6 0 -0.275088 1.690706 0.565676 12 1 0 2.324347 2.259522 -0.209156 13 1 0 4.082940 0.608688 -0.803656 14 1 0 -0.056018 2.739569 0.280892 15 16 0 -1.828944 -0.280136 -0.477448 16 8 0 -3.198581 -0.441524 -0.004622 17 8 0 -1.354756 1.347193 -0.310545 18 1 0 -0.632494 1.669226 1.612774 19 1 0 -0.906499 -2.146247 0.803936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419192 1.400733 0.000000 4 C 2.798430 2.435536 1.411729 0.000000 5 C 2.425409 2.808502 2.431669 1.397538 0.000000 6 C 1.398842 2.425399 2.797348 2.419567 1.398520 7 H 4.479017 3.267800 2.164703 2.852605 4.186519 8 H 1.089550 2.156684 3.406379 3.887916 3.411191 9 H 2.158860 1.088133 2.163371 3.423763 3.896614 10 C 3.789699 2.521308 1.480569 2.475983 3.764763 11 C 4.297819 3.788812 2.493766 1.503938 2.542485 12 H 3.411493 3.897854 3.421507 2.161267 1.089365 13 H 2.159157 3.410297 3.886090 3.405565 2.157964 14 H 4.867277 4.618115 3.444745 2.196709 2.702053 15 S 4.769643 3.735351 2.644734 3.002164 4.235774 16 O 6.108721 4.954177 3.852200 4.255982 5.570100 17 O 4.882185 4.187352 2.900214 2.393704 3.489196 18 H 4.865123 4.205734 2.867370 2.183229 3.285768 19 H 4.070191 2.682554 2.178758 3.432773 4.601820 6 7 8 9 10 6 C 0.000000 7 H 4.845769 0.000000 8 H 2.159381 5.383870 0.000000 9 H 3.411067 3.503942 2.483951 0.000000 10 C 4.273523 1.106588 4.671640 2.754756 0.000000 11 C 3.814325 2.837560 5.386557 4.655368 2.796468 12 H 2.159600 4.946793 4.308690 4.985960 4.634910 13 H 1.088817 5.920607 2.485001 4.307753 5.361479 14 H 4.088086 3.926686 5.937461 5.569833 3.892829 15 S 4.974670 2.470261 5.684443 4.085929 1.845914 16 O 6.368630 2.835062 7.001352 5.131274 2.648713 17 O 4.601843 2.994544 5.924048 4.887964 2.716189 18 H 4.499516 2.446278 5.940478 4.960933 2.842408 19 H 4.851572 1.749387 4.763759 2.457685 1.102979 11 12 13 14 15 11 C 0.000000 12 H 2.771458 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.108696 2.477243 4.779944 0.000000 15 S 2.717867 4.875621 5.987219 3.582872 0.000000 16 O 3.663122 6.151441 7.400132 4.480689 1.457915 17 O 1.432288 3.791890 5.509726 1.993798 1.703206 18 H 1.106623 3.522895 5.403628 1.803294 3.098473 19 H 3.895851 5.556574 5.921868 4.986791 2.444426 16 17 18 19 16 O 0.000000 17 O 2.587042 0.000000 18 H 3.695408 2.079549 0.000000 19 H 2.968751 3.694201 3.909876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699575 0.7233491 0.5948582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7383277563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752815372489E-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871935 0.000154889 0.000973055 2 6 0.000581066 -0.000017542 -0.000189285 3 6 0.000138488 -0.000275790 -0.000961156 4 6 0.000005123 -0.000215476 -0.000772567 5 6 0.000179028 -0.000040751 -0.000030284 6 6 0.000668045 0.000225903 0.000979684 7 1 0.000044975 -0.000125250 -0.000089857 8 1 0.000084682 0.000042749 0.000164443 9 1 0.000059896 -0.000002934 -0.000027472 10 6 0.000126658 -0.000577210 -0.001144255 11 6 0.000018703 -0.000220891 -0.000575609 12 1 -0.000001402 -0.000002038 -0.000004407 13 1 0.000053282 0.000030823 0.000160716 14 1 -0.000001211 -0.000020245 -0.000055272 15 16 -0.002031727 0.000194086 0.000135752 16 8 -0.000427198 0.001002780 0.001826241 17 8 -0.000429619 -0.000106926 -0.000182605 18 1 0.000033513 -0.000015853 -0.000042431 19 1 0.000025763 -0.000030324 -0.000164689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031727 RMS 0.000535834 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009657074 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 7.52903 # 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 2.875397 -1.105149 -0.306661 2 6 0 1.631648 -1.559671 0.138970 3 6 0 0.622799 -0.636203 0.441979 4 6 0 0.873610 0.747537 0.319214 5 6 0 2.127155 1.193212 -0.108932 6 6 0 3.123260 0.265930 -0.430872 7 1 0 -1.046027 -0.747452 1.814407 8 1 0 3.654363 -1.823032 -0.561519 9 1 0 1.445184 -2.626963 0.239821 10 6 0 -0.751404 -1.060242 0.794408 11 6 0 -0.274833 1.688308 0.559350 12 1 0 2.324360 2.259904 -0.209052 13 1 0 4.093008 0.612958 -0.783932 14 1 0 -0.055949 2.737104 0.273898 15 16 0 -1.837313 -0.279127 -0.477082 16 8 0 -3.202521 -0.433817 0.011177 17 8 0 -1.357760 1.346193 -0.312800 18 1 0 -0.628786 1.667066 1.607729 19 1 0 -0.903244 -2.152788 0.782150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419622 1.400851 0.000000 4 C 2.798449 2.435224 1.411634 0.000000 5 C 2.425166 2.808087 2.431738 1.397608 0.000000 6 C 1.398829 2.425376 2.797859 2.419814 1.398472 7 H 4.472633 3.261400 2.163542 2.855801 4.187421 8 H 1.089539 2.156715 3.406751 3.887943 3.411002 9 H 2.158720 1.088141 2.163402 3.423484 3.896210 10 C 3.790522 2.521500 1.480692 2.476801 3.765658 11 C 4.298526 3.789559 2.494568 1.503875 2.541902 12 H 3.411268 3.897451 3.421489 2.161248 1.089378 13 H 2.159225 3.410332 3.886594 3.405813 2.157985 14 H 4.867520 4.618276 3.445018 2.196478 2.701130 15 S 4.787587 3.748733 2.650345 3.006198 4.245035 16 O 6.123136 4.965185 3.854818 4.255036 5.573786 17 O 4.891701 4.193412 2.902103 2.395171 3.494223 18 H 4.861004 4.204598 2.868882 2.182429 3.281260 19 H 4.069544 2.681631 2.178200 3.432696 4.601419 6 7 8 9 10 6 C 0.000000 7 H 4.842641 0.000000 8 H 2.159376 5.375459 0.000000 9 H 3.410953 3.495427 2.483731 0.000000 10 C 4.274700 1.106814 4.672383 2.754484 0.000000 11 C 3.814543 2.846549 5.387433 4.656406 2.799446 12 H 2.159485 4.949554 4.308539 4.985569 4.635798 13 H 1.088803 5.917074 2.485141 4.307683 5.362750 14 H 4.087881 3.936440 5.937944 5.570258 3.895436 15 S 4.990642 2.469086 5.705197 4.098910 1.845542 16 O 6.379699 2.828511 7.019597 5.144251 2.648364 17 O 4.610905 3.000923 5.935253 4.893654 2.717445 18 H 4.494099 2.459005 5.935637 4.960968 2.848637 19 H 4.851222 1.749546 4.762978 2.456435 1.103115 11 12 13 14 15 11 C 0.000000 12 H 2.770012 0.000000 13 H 4.694552 2.484156 0.000000 14 H 1.108768 2.475244 4.779628 0.000000 15 S 2.717781 4.882421 6.004888 3.582580 0.000000 16 O 3.657221 6.152320 7.413007 4.474894 1.458121 17 O 1.431929 3.795213 5.520006 1.993379 1.702534 18 H 1.106722 3.517559 5.396899 1.803394 3.097522 19 H 3.898533 5.556236 5.921528 4.988715 2.443104 16 17 18 19 16 O 0.000000 17 O 2.583900 0.000000 18 H 3.686028 2.079134 0.000000 19 H 2.972530 3.694370 3.917677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796831 0.7208565 0.5926520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6526766084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755610296303E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000763597 0.000144225 0.000869258 2 6 0.000516273 -0.000005744 -0.000184803 3 6 0.000126429 -0.000237188 -0.000874750 4 6 0.000027110 -0.000184228 -0.000658697 5 6 0.000185312 -0.000028584 0.000041690 6 6 0.000601617 0.000209332 0.000911187 7 1 0.000039290 -0.000118810 -0.000090323 8 1 0.000072721 0.000038455 0.000145078 9 1 0.000052759 -0.000001685 -0.000027640 10 6 0.000104060 -0.000520893 -0.001096498 11 6 0.000017229 -0.000202548 -0.000532564 12 1 0.000002119 -0.000000839 0.000005406 13 1 0.000046815 0.000027727 0.000147139 14 1 -0.000000655 -0.000017485 -0.000048471 15 16 -0.001976652 0.000239367 0.000119658 16 8 -0.000344912 0.000824067 0.001805879 17 8 -0.000279002 -0.000126490 -0.000332395 18 1 0.000022564 -0.000016402 -0.000040044 19 1 0.000023326 -0.000022277 -0.000159110 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976652 RMS 0.000502661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010189628 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 7.79816 # 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 2.884512 -1.103276 -0.296705 2 6 0 1.637300 -1.560050 0.136803 3 6 0 0.623970 -0.638687 0.431772 4 6 0 0.873662 0.745392 0.311842 5 6 0 2.129312 1.193325 -0.107988 6 6 0 3.130477 0.268219 -0.420103 7 1 0 -1.041542 -0.763307 1.805246 8 1 0 3.667638 -1.819682 -0.542768 9 1 0 1.452074 -2.627737 0.235815 10 6 0 -0.750004 -1.066296 0.781163 11 6 0 -0.274653 1.685950 0.553014 12 1 0 2.324850 2.260379 -0.207621 13 1 0 4.102673 0.617164 -0.764387 14 1 0 -0.055897 2.734746 0.267248 15 16 0 -1.845947 -0.277931 -0.476764 16 8 0 -3.206042 -0.426877 0.027926 17 8 0 -1.359750 1.344959 -0.316432 18 1 0 -0.626228 1.664701 1.602273 19 1 0 -0.900107 -2.159084 0.759667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420036 1.400983 0.000000 4 C 2.798468 2.434922 1.411526 0.000000 5 C 2.424937 2.807681 2.431802 1.397697 0.000000 6 C 1.398829 2.425343 2.798347 2.420052 1.398417 7 H 4.466283 3.254949 2.162381 2.859097 4.188459 8 H 1.089527 2.156733 3.407109 3.887964 3.410820 9 H 2.158573 1.088149 2.163441 3.423206 3.895814 10 C 3.791157 2.521549 1.480786 2.477654 3.766555 11 C 4.299085 3.790159 2.495227 1.503808 2.541387 12 H 3.411061 3.897054 3.421462 2.161244 1.089388 13 H 2.159295 3.410347 3.887073 3.406057 2.158003 14 H 4.867696 4.618355 3.445190 2.196269 2.700355 15 S 4.805295 3.762087 2.656327 3.010874 4.254794 16 O 6.136591 4.975328 3.857065 4.254270 5.577591 17 O 4.899797 4.198429 2.903413 2.396318 3.498570 18 H 4.857275 4.203591 2.870308 2.181745 3.277222 19 H 4.068661 2.680529 2.177598 3.432607 4.600962 6 7 8 9 10 6 C 0.000000 7 H 4.839624 0.000000 8 H 2.159379 5.367073 0.000000 9 H 3.410839 3.486737 2.483519 0.000000 10 C 4.275757 1.107043 4.672894 2.754024 0.000000 11 C 3.814686 2.855707 5.388121 4.657263 2.802297 12 H 2.159372 4.952465 4.308399 4.985183 4.636722 13 H 1.088788 5.913684 2.485274 4.307605 5.363882 14 H 4.087687 3.946303 5.938320 5.570564 3.897924 15 S 5.006624 2.467839 5.725466 4.111727 1.845261 16 O 6.390255 2.820836 7.036552 5.156069 2.647328 17 O 4.618686 3.007916 5.944814 4.898331 2.718576 18 H 4.489209 2.471620 5.931223 4.961005 2.854451 19 H 4.850697 1.749695 4.761914 2.454957 1.103258 11 12 13 14 15 11 C 0.000000 12 H 2.768746 0.000000 13 H 4.694553 2.484109 0.000000 14 H 1.108824 2.473557 4.779344 0.000000 15 S 2.717763 4.889888 6.022458 3.582465 0.000000 16 O 3.651410 6.153666 7.425301 4.469513 1.458340 17 O 1.431659 3.798173 5.528871 1.993044 1.701724 18 H 1.106798 3.512750 5.390818 1.803487 3.095792 19 H 3.901049 5.555867 5.920989 4.990465 2.441743 16 17 18 19 16 O 0.000000 17 O 2.582010 0.000000 18 H 3.675420 2.078874 0.000000 19 H 2.975453 3.694262 3.925089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890725 0.7184512 0.5905358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5715260087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758212436102E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666978 0.000135630 0.000772585 2 6 0.000456494 0.000002395 -0.000189458 3 6 0.000113235 -0.000205120 -0.000797756 4 6 0.000038700 -0.000158339 -0.000562463 5 6 0.000182490 -0.000017485 0.000103957 6 6 0.000540712 0.000195872 0.000854668 7 1 0.000034669 -0.000112433 -0.000089348 8 1 0.000062713 0.000034423 0.000127216 9 1 0.000046313 -0.000000757 -0.000029102 10 6 0.000086283 -0.000475238 -0.001040459 11 6 0.000009250 -0.000185641 -0.000499035 12 1 0.000004244 0.000000157 0.000013938 13 1 0.000040884 0.000025110 0.000136353 14 1 -0.000000721 -0.000015324 -0.000043420 15 16 -0.001890024 0.000246428 0.000113330 16 8 -0.000260708 0.000709154 0.001771357 17 8 -0.000166174 -0.000146770 -0.000451891 18 1 0.000013202 -0.000016164 -0.000038517 19 1 0.000021459 -0.000015898 -0.000151955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890024 RMS 0.000472887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010789574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.06731 # 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 2.893063 -1.101384 -0.287275 2 6 0 1.642603 -1.560337 0.134384 3 6 0 0.625083 -0.640996 0.421803 4 6 0 0.873821 0.743414 0.305125 5 6 0 2.131595 1.193542 -0.106244 6 6 0 3.137400 0.270539 -0.409263 7 1 0 -1.037400 -0.779276 1.795830 8 1 0 3.679986 -1.816354 -0.525209 9 1 0 1.458461 -2.628415 0.231259 10 6 0 -0.748703 -1.072216 0.767776 11 6 0 -0.274611 1.683637 0.546636 12 1 0 2.325699 2.260959 -0.204879 13 1 0 4.111926 0.621342 -0.744920 14 1 0 -0.055923 2.732479 0.260819 15 16 0 -1.854683 -0.276684 -0.476459 16 8 0 -3.209073 -0.420362 0.045464 17 8 0 -1.360878 1.343459 -0.321342 18 1 0 -0.624806 1.662229 1.596411 19 1 0 -0.897054 -2.165162 0.736796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420431 1.401123 0.000000 4 C 2.798492 2.434635 1.411409 0.000000 5 C 2.424726 2.807288 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798804 2.420280 1.398356 7 H 4.460002 3.248519 2.161231 2.862438 4.189561 8 H 1.089514 2.156742 3.407452 3.887985 3.410648 9 H 2.158422 1.088156 2.163484 3.422936 3.895430 10 C 3.791628 2.521466 1.480856 2.478536 3.767450 11 C 4.299524 3.790650 2.495786 1.503742 2.540919 12 H 3.410871 3.896668 3.421427 2.161249 1.089396 13 H 2.159364 3.410345 3.887521 3.406292 2.158016 14 H 4.867796 4.618360 3.445289 2.196080 2.699685 15 S 4.822553 3.775170 2.662487 3.015992 4.264861 16 O 6.149030 4.984597 3.858894 4.253448 5.581258 17 O 4.906570 4.202453 2.904198 2.397163 3.502300 18 H 4.853992 4.202808 2.871719 2.181175 3.273598 19 H 4.067596 2.679286 2.176971 3.432514 4.600470 6 7 8 9 10 6 C 0.000000 7 H 4.836683 0.000000 8 H 2.159389 5.358776 0.000000 9 H 3.410724 3.478005 2.483316 0.000000 10 C 4.276705 1.107274 4.673204 2.753394 0.000000 11 C 3.814762 2.865008 5.388656 4.657982 2.805065 12 H 2.159260 4.955431 4.308269 4.984807 4.637678 13 H 1.088774 5.910389 2.485398 4.307520 5.364895 14 H 4.087478 3.956258 5.938580 5.570765 3.900340 15 S 5.022437 2.466546 5.745043 4.124128 1.845043 16 O 6.400144 2.812252 7.052205 5.166807 2.645764 17 O 4.625299 3.015470 5.952838 4.902022 2.719636 18 H 4.484833 2.484139 5.927313 4.961176 2.859925 19 H 4.850042 1.749837 4.760632 2.453288 1.103403 11 12 13 14 15 11 C 0.000000 12 H 2.767613 0.000000 13 H 4.694496 2.484069 0.000000 14 H 1.108866 2.472110 4.779057 0.000000 15 S 2.717759 4.897855 6.039781 3.582482 0.000000 16 O 3.645416 6.155149 7.436860 4.464206 1.458567 17 O 1.431462 3.800818 5.536466 1.992785 1.700814 18 H 1.106853 3.508362 5.385342 1.803571 3.093343 19 H 3.903441 5.555487 5.920301 4.992088 2.440367 16 17 18 19 16 O 0.000000 17 O 2.580976 0.000000 18 H 3.663476 2.078748 0.000000 19 H 2.977868 3.693942 3.932172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981142 0.7161617 0.5885324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4964512805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760646591565E-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582089 0.000129117 0.000683754 2 6 0.000403167 0.000008199 -0.000198775 3 6 0.000100153 -0.000178458 -0.000728994 4 6 0.000043993 -0.000136979 -0.000480461 5 6 0.000174137 -0.000007509 0.000156837 6 6 0.000485576 0.000184973 0.000806069 7 1 0.000030943 -0.000106178 -0.000087327 8 1 0.000054353 0.000030796 0.000110998 9 1 0.000040716 0.000000024 -0.000031171 10 6 0.000072072 -0.000437347 -0.000980075 11 6 -0.000001687 -0.000170821 -0.000471747 12 1 0.000005361 0.000000928 0.000021243 13 1 0.000035438 0.000022891 0.000127444 14 1 -0.000001153 -0.000013667 -0.000039601 15 16 -0.001788953 0.000229954 0.000115023 16 8 -0.000181505 0.000638338 0.001723975 17 8 -0.000079993 -0.000167882 -0.000545678 18 1 0.000005318 -0.000015500 -0.000037610 19 1 0.000019974 -0.000010879 -0.000143904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788953 RMS 0.000445773 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011438719 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.33649 # 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 2.901057 -1.099464 -0.278411 2 6 0 1.647554 -1.560544 0.131656 3 6 0 0.626127 -0.643154 0.412083 4 6 0 0.874033 0.741581 0.299029 5 6 0 2.133938 1.193864 -0.103728 6 6 0 3.144013 0.272904 -0.398346 7 1 0 -1.033542 -0.795289 1.786270 8 1 0 3.691441 -1.813033 -0.508899 9 1 0 1.464356 -2.629014 0.226057 10 6 0 -0.747484 -1.078028 0.754379 11 6 0 -0.274743 1.681367 0.540194 12 1 0 2.326805 2.261648 -0.200867 13 1 0 4.120767 0.625522 -0.725476 14 1 0 -0.056071 2.730284 0.254520 15 16 0 -1.863416 -0.275485 -0.476133 16 8 0 -3.211585 -0.414009 0.063631 17 8 0 -1.361261 1.341664 -0.327427 18 1 0 -0.624475 1.659714 1.590158 19 1 0 -0.894056 -2.171045 0.713773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798519 2.434364 1.411287 0.000000 5 C 2.424529 2.806910 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799234 2.420495 1.398292 7 H 4.453819 3.242166 2.160101 2.865780 4.190675 8 H 1.089501 2.156742 3.407782 3.888005 3.410485 9 H 2.158268 1.088164 2.163532 3.422676 3.895061 10 C 3.791962 2.521272 1.480908 2.479443 3.768347 11 C 4.299866 3.791058 2.496273 1.503678 2.540480 12 H 3.410697 3.896295 3.421388 2.161260 1.089402 13 H 2.159429 3.410329 3.887942 3.406517 2.158024 14 H 4.867812 4.618294 3.445331 2.195909 2.699086 15 S 4.839240 3.787835 2.668695 3.021412 4.275104 16 O 6.160458 4.993035 3.860305 4.252420 5.584612 17 O 4.912114 4.205536 2.904494 2.397725 3.505468 18 H 4.851185 4.202310 2.873164 2.180713 3.270338 19 H 4.066399 2.677938 2.176332 3.432425 4.599965 6 7 8 9 10 6 C 0.000000 7 H 4.833793 0.000000 8 H 2.159405 5.350614 0.000000 9 H 3.410609 3.469338 2.483122 0.000000 10 C 4.277563 1.107505 4.673346 2.752620 0.000000 11 C 3.814776 2.874423 5.389067 4.658598 2.807779 12 H 2.159151 4.958378 4.308149 4.984442 4.638662 13 H 1.088761 5.907154 2.485513 4.307428 5.365811 14 H 4.087234 3.966279 5.938719 5.570869 3.902711 15 S 5.037968 2.465229 5.763815 4.135969 1.844869 16 O 6.409283 2.802985 7.066600 5.176587 2.643832 17 O 4.630850 3.023521 5.959433 4.904766 2.720650 18 H 4.480948 2.496564 5.923947 4.961570 2.865116 19 H 4.849299 1.749975 4.759190 2.451471 1.103548 11 12 13 14 15 11 C 0.000000 12 H 2.766577 0.000000 13 H 4.694383 2.484034 0.000000 14 H 1.108897 2.470848 4.778743 0.000000 15 S 2.717733 4.906197 6.056767 3.582596 0.000000 16 O 3.639060 6.156530 7.447597 4.458732 1.458799 17 O 1.431323 3.803185 5.542917 1.992599 1.699836 18 H 1.106891 3.504304 5.380431 1.803645 3.090231 19 H 3.905734 5.555113 5.919516 4.993612 2.438993 16 17 18 19 16 O 0.000000 17 O 2.580507 0.000000 18 H 3.650171 2.078736 0.000000 19 H 2.980067 3.693440 3.938964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068107 0.7140007 0.5866533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4282372500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762932121575E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508193 0.000124229 0.000603175 2 6 0.000356533 0.000012469 -0.000209600 3 6 0.000087805 -0.000156156 -0.000667450 4 6 0.000045434 -0.000119370 -0.000410291 5 6 0.000162602 0.000001236 0.000200835 6 6 0.000435927 0.000175849 0.000762804 7 1 0.000027930 -0.000100115 -0.000084622 8 1 0.000047357 0.000027616 0.000096460 9 1 0.000035958 0.000000746 -0.000033376 10 6 0.000060510 -0.000405234 -0.000918526 11 6 -0.000013534 -0.000158118 -0.000448598 12 1 0.000005757 0.000001450 0.000027371 13 1 0.000030471 0.000020968 0.000119799 14 1 -0.000001785 -0.000012410 -0.000036640 15 16 -0.001683260 0.000200886 0.000122105 16 8 -0.000109989 0.000596443 0.001666614 17 8 -0.000013431 -0.000188933 -0.000617432 18 1 -0.000001217 -0.000014623 -0.000037132 19 1 0.000018738 -0.000006933 -0.000135497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683260 RMS 0.000420959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012117952 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.60568 # 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 2.908516 -1.097509 -0.270127 2 6 0 1.652163 -1.560679 0.128596 3 6 0 0.627096 -0.645186 0.402617 4 6 0 0.874263 0.739873 0.293518 5 6 0 2.136290 1.194288 -0.100482 6 6 0 3.150308 0.275323 -0.387359 7 1 0 -1.029919 -0.811292 1.776649 8 1 0 3.702057 -1.809707 -0.493847 9 1 0 1.469792 -2.629543 0.220172 10 6 0 -0.746338 -1.083753 0.741069 11 6 0 -0.275069 1.679135 0.533679 12 1 0 2.328084 2.262448 -0.195649 13 1 0 4.129195 0.629727 -0.706030 14 1 0 -0.056365 2.728142 0.248282 15 16 0 -1.872074 -0.274396 -0.475762 16 8 0 -3.213573 -0.407627 0.082281 17 8 0 -1.361000 1.339552 -0.334574 18 1 0 -0.625171 1.657205 1.583538 19 1 0 -0.891096 -2.176753 0.690770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421169 1.401420 0.000000 4 C 2.798545 2.434105 1.411163 0.000000 5 C 2.424344 2.806546 2.431963 1.398014 0.000000 6 C 1.398882 2.425190 2.799642 2.420699 1.398223 7 H 4.447751 3.235927 2.158994 2.869094 4.191761 8 H 1.089488 2.156737 3.408099 3.888023 3.410330 9 H 2.158113 1.088171 2.163584 3.422426 3.894705 10 C 3.792185 2.520990 1.480950 2.480376 3.769248 11 C 4.300124 3.791400 2.496707 1.503614 2.540057 12 H 3.410536 3.895934 3.421347 2.161276 1.089406 13 H 2.159493 3.410303 3.888341 3.406730 2.158028 14 H 4.867738 4.618158 3.445328 2.195753 2.698534 15 S 4.855290 3.800003 2.674862 3.027028 4.285423 16 O 6.170908 5.000706 3.861320 4.251092 5.587537 17 O 4.916522 4.207733 2.904335 2.398023 3.508125 18 H 4.848863 4.202129 2.874674 2.180356 3.267398 19 H 4.065113 2.676519 2.175692 3.432347 4.599464 6 7 8 9 10 6 C 0.000000 7 H 4.830938 0.000000 8 H 2.159425 5.342619 0.000000 9 H 3.410495 3.460811 2.482934 0.000000 10 C 4.278351 1.107736 4.673355 2.751732 0.000000 11 C 3.814735 2.883922 5.389375 4.659134 2.810456 12 H 2.159044 4.961252 4.308035 4.984090 4.639674 13 H 1.088749 5.903956 2.485620 4.307333 5.366650 14 H 4.086945 3.976344 5.938735 5.570883 3.905055 15 S 5.053150 2.463907 5.781733 4.147180 1.844727 16 O 6.417629 2.793237 7.079808 5.185540 2.641665 17 O 4.635436 3.031998 5.964708 4.906612 2.721622 18 H 4.477530 2.508902 5.921141 4.962242 2.870067 19 H 4.848503 1.750111 4.757635 2.449545 1.103690 11 12 13 14 15 11 C 0.000000 12 H 2.765606 0.000000 13 H 4.694217 2.484002 0.000000 14 H 1.108918 2.469726 4.778386 0.000000 15 S 2.717661 4.914811 6.073359 3.582775 0.000000 16 O 3.632237 6.157638 7.457464 4.452928 1.459035 17 O 1.431232 3.805309 5.548339 1.992480 1.698812 18 H 1.106913 3.500506 5.376042 1.803706 3.086513 19 H 3.907946 5.554760 5.918674 4.995054 2.437637 16 17 18 19 16 O 0.000000 17 O 2.580393 0.000000 18 H 3.635536 2.078821 0.000000 19 H 2.982275 3.692769 3.945501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151682 0.7119721 0.5849029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3671658764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765084818044E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444224 0.000120445 0.000530949 2 6 0.000316178 0.000015675 -0.000219846 3 6 0.000076506 -0.000137393 -0.000612261 4 6 0.000044447 -0.000104831 -0.000350250 5 6 0.000149349 0.000008620 0.000236482 6 6 0.000391310 0.000167765 0.000723289 7 1 0.000025461 -0.000094320 -0.000081522 8 1 0.000041487 0.000024872 0.000083580 9 1 0.000031956 0.000001457 -0.000035404 10 6 0.000050907 -0.000377536 -0.000858168 11 6 -0.000025114 -0.000147252 -0.000428296 12 1 0.000005650 0.000001725 0.000032389 13 1 0.000025967 0.000019257 0.000113023 14 1 -0.000002497 -0.000011453 -0.000034297 15 16 -0.001578321 0.000166765 0.000132131 16 8 -0.000046558 0.000572442 0.001602267 17 8 0.000037915 -0.000208772 -0.000669994 18 1 -0.000006531 -0.000013650 -0.000036939 19 1 0.000017664 -0.000003815 -0.000127133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602267 RMS 0.000398177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012810584 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.87487 # 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 2.915471 -1.095515 -0.262418 2 6 0 1.656454 -1.560747 0.125203 3 6 0 0.627990 -0.647109 0.393406 4 6 0 0.874483 0.738273 0.288550 5 6 0 2.138612 1.194807 -0.096561 6 6 0 3.156285 0.277797 -0.376315 7 1 0 -1.026489 -0.827250 1.767029 8 1 0 3.711894 -1.806370 -0.480025 9 1 0 1.474812 -2.630010 0.213606 10 6 0 -0.745255 -1.089408 0.727910 11 6 0 -0.275593 1.676936 0.527089 12 1 0 2.329467 2.263351 -0.189310 13 1 0 4.137215 0.633966 -0.686583 14 1 0 -0.056821 2.726039 0.242052 15 16 0 -1.880610 -0.273455 -0.475326 16 8 0 -3.215040 -0.401090 0.101286 17 8 0 -1.360185 1.337117 -0.342663 18 1 0 -0.626813 1.654738 1.576577 19 1 0 -0.888162 -2.182300 0.667901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421517 1.401572 0.000000 4 C 2.798567 2.433856 1.411041 0.000000 5 C 2.424169 2.806196 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800035 2.420889 1.398152 7 H 4.441810 3.229829 2.157914 2.872361 4.192797 8 H 1.089475 2.156726 3.408405 3.888034 3.410179 9 H 2.157956 1.088178 2.163639 3.422183 3.894363 10 C 3.792322 2.520639 1.480988 2.481331 3.770156 11 C 4.300313 3.791690 2.497102 1.503551 2.539640 12 H 3.410385 3.895586 3.421310 2.161294 1.089410 13 H 2.159555 3.410270 3.888726 3.406932 2.158028 14 H 4.867575 4.617955 3.445287 2.195611 2.698010 15 S 4.870678 3.811637 2.680930 3.032761 4.295742 16 O 6.180426 5.007677 3.861960 4.249401 5.589956 17 O 4.919895 4.209112 2.903754 2.398079 3.510327 18 H 4.847017 4.202278 2.876269 2.180094 3.264736 19 H 4.063769 2.675055 2.175058 3.432283 4.598979 6 7 8 9 10 6 C 0.000000 7 H 4.828111 0.000000 8 H 2.159446 5.334810 0.000000 9 H 3.410381 3.452474 2.482748 0.000000 10 C 4.279086 1.107965 4.673256 2.750757 0.000000 11 C 3.814645 2.893484 5.389596 4.659611 2.813107 12 H 2.158940 4.964023 4.307928 4.983749 4.640712 13 H 1.088736 5.900780 2.485719 4.307234 5.367432 14 H 4.086602 3.986437 5.938631 5.570815 3.907383 15 S 5.067938 2.462593 5.798788 4.157744 1.844610 16 O 6.425167 2.783175 7.091907 5.193786 2.639370 17 O 4.639158 3.040828 5.968782 4.907621 2.722552 18 H 4.474548 2.521166 5.918890 4.963223 2.874822 19 H 4.847681 1.750250 4.756004 2.447545 1.103828 11 12 13 14 15 11 C 0.000000 12 H 2.764679 0.000000 13 H 4.694003 2.483974 0.000000 14 H 1.108929 2.468710 4.777978 0.000000 15 S 2.717525 4.923611 6.089521 3.582988 0.000000 16 O 3.624893 6.158348 7.466440 4.446695 1.459272 17 O 1.431183 3.807224 5.552847 1.992424 1.697759 18 H 1.106921 3.496907 5.372135 1.803756 3.082246 19 H 3.910086 5.554436 5.917803 4.996426 2.436310 16 17 18 19 16 O 0.000000 17 O 2.580492 0.000000 18 H 3.619645 2.078990 0.000000 19 H 2.984648 3.691929 3.951817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231932 0.7100746 0.5832812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3132026467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767117683006E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389050 0.000117332 0.000466973 2 6 0.000281413 0.000018090 -0.000228231 3 6 0.000066344 -0.000121561 -0.000562783 4 6 0.000041892 -0.000092756 -0.000299073 5 6 0.000135287 0.000014557 0.000264360 6 6 0.000351222 0.000160136 0.000686527 7 1 0.000023408 -0.000088860 -0.000078261 8 1 0.000036535 0.000022529 0.000072299 9 1 0.000028610 0.000002173 -0.000037060 10 6 0.000042828 -0.000353302 -0.000800478 11 6 -0.000035712 -0.000137842 -0.000410027 12 1 0.000005199 0.000001772 0.000036353 13 1 0.000021898 0.000017687 0.000106868 14 1 -0.000003207 -0.000010720 -0.000032415 15 16 -0.001476733 0.000132457 0.000143113 16 8 0.000009132 0.000558623 0.001533485 17 8 0.000076882 -0.000226364 -0.000705669 18 1 -0.000010742 -0.000012637 -0.000036910 19 1 0.000016695 -0.000001315 -0.000119071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533485 RMS 0.000377139 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013511115 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.14408 # 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 2.921959 -1.093482 -0.255260 2 6 0 1.660451 -1.560756 0.121492 3 6 0 0.628808 -0.648941 0.384441 4 6 0 0.874673 0.736763 0.284078 5 6 0 2.140871 1.195410 -0.092027 6 6 0 3.161949 0.280324 -0.365229 7 1 0 -1.023221 -0.843145 1.757444 8 1 0 3.721021 -1.803017 -0.467370 9 1 0 1.479466 -2.630420 0.206396 10 6 0 -0.744229 -1.095005 0.714937 11 6 0 -0.276312 1.674766 0.520422 12 1 0 2.330896 2.264346 -0.181950 13 1 0 4.144836 0.638239 -0.667140 14 1 0 -0.057442 2.723962 0.235786 15 16 0 -1.888994 -0.272677 -0.474815 16 8 0 -3.215994 -0.394319 0.120536 17 8 0 -1.358900 1.334363 -0.351570 18 1 0 -0.629304 1.652343 1.569308 19 1 0 -0.885249 -2.187700 0.645233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421854 1.401726 0.000000 4 C 2.798582 2.433613 1.410920 0.000000 5 C 2.423999 2.805859 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800418 2.421067 1.398078 7 H 4.436000 3.223880 2.156862 2.875573 4.193772 8 H 1.089463 2.156710 3.408703 3.888040 3.410033 9 H 2.157797 1.088185 2.163696 3.421948 3.894032 10 C 3.792390 2.520236 1.481025 2.482309 3.771073 11 C 4.300444 3.791939 2.497468 1.503488 2.539222 12 H 3.410241 3.895250 3.421277 2.161314 1.089413 13 H 2.159614 3.410233 3.889101 3.407123 2.158025 14 H 4.867324 4.617686 3.445216 2.195480 2.697501 15 S 4.885407 3.822734 2.686862 3.038543 4.305998 16 O 6.189065 5.014010 3.862251 4.247311 5.591817 17 O 4.922344 4.209748 2.902790 2.397921 3.512131 18 H 4.845624 4.202755 2.877962 2.179920 3.262313 19 H 4.062392 2.673565 2.174434 3.432235 4.598520 6 7 8 9 10 6 C 0.000000 7 H 4.825306 0.000000 8 H 2.159469 5.327193 0.000000 9 H 3.410269 3.444350 2.482564 0.000000 10 C 4.279780 1.108193 4.673071 2.749715 0.000000 11 C 3.814510 2.903098 5.389748 4.660043 2.815745 12 H 2.158838 4.966674 4.307825 4.983420 4.641771 13 H 1.088724 5.897620 2.485812 4.307133 5.368168 14 H 4.086204 3.996552 5.938413 5.570669 3.909702 15 S 5.082307 2.461296 5.815004 4.167676 1.844511 16 O 6.431895 2.772935 7.102974 5.201429 2.637024 17 O 4.642118 3.049944 5.971781 4.907866 2.723433 18 H 4.471965 2.533382 5.917170 4.964524 2.879424 19 H 4.846853 1.750394 4.754323 2.445497 1.103960 11 12 13 14 15 11 C 0.000000 12 H 2.763777 0.000000 13 H 4.693745 2.483951 0.000000 14 H 1.108933 2.467774 4.777516 0.000000 15 S 2.717310 4.932517 6.105232 3.583208 0.000000 16 O 3.617009 6.158570 7.474519 4.439979 1.459510 17 O 1.431168 3.808968 5.556553 1.992427 1.696692 18 H 1.106918 3.493456 5.368661 1.803794 3.077492 19 H 3.912164 5.554145 5.916926 4.997733 2.435021 16 17 18 19 16 O 0.000000 17 O 2.580702 0.000000 18 H 3.602601 2.079229 0.000000 19 H 2.987289 3.690919 3.957948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308914 0.7083039 0.5817851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660988028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769041234176E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341540 0.000114508 0.000410950 2 6 0.000251546 0.000019905 -0.000234085 3 6 0.000057310 -0.000108164 -0.000518377 4 6 0.000038335 -0.000082693 -0.000255775 5 6 0.000121022 0.000019023 0.000285049 6 6 0.000315172 0.000152621 0.000651883 7 1 0.000021680 -0.000083766 -0.000075016 8 1 0.000032326 0.000020542 0.000062528 9 1 0.000025812 0.000002887 -0.000038246 10 6 0.000035925 -0.000331842 -0.000746332 11 6 -0.000044925 -0.000129515 -0.000393260 12 1 0.000004516 0.000001619 0.000039324 13 1 0.000018225 0.000016215 0.000101176 14 1 -0.000003859 -0.000010148 -0.000030892 15 16 -0.001380043 0.000100810 0.000153998 16 8 0.000058130 0.000549823 0.001461915 17 8 0.000105448 -0.000240969 -0.000726435 18 1 -0.000013959 -0.000011604 -0.000036941 19 1 0.000015800 0.000000747 -0.000111462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461915 RMS 0.000357547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014233421 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.41330 # 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 2.928021 -1.091415 -0.248612 2 6 0 1.664185 -1.560710 0.117491 3 6 0 0.629553 -0.650695 0.375710 4 6 0 0.874817 0.735328 0.280048 5 6 0 2.143043 1.196084 -0.086947 6 6 0 3.167310 0.282897 -0.354115 7 1 0 -1.020087 -0.858974 1.747914 8 1 0 3.729511 -1.799648 -0.455792 9 1 0 1.483802 -2.630777 0.198600 10 6 0 -0.743255 -1.100557 0.702164 11 6 0 -0.277216 1.672625 0.513677 12 1 0 2.332322 2.265418 -0.173679 13 1 0 4.152069 0.642543 -0.647712 14 1 0 -0.058223 2.721901 0.229445 15 16 0 -1.897209 -0.272059 -0.474226 16 8 0 -3.216446 -0.387275 0.139944 17 8 0 -1.357229 1.331305 -0.361169 18 1 0 -0.632541 1.650048 1.561759 19 1 0 -0.882354 -2.192965 0.622791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422182 1.401879 0.000000 4 C 2.798591 2.433375 1.410803 0.000000 5 C 2.423834 2.805532 2.432138 1.398348 0.000000 6 C 1.398972 2.425012 2.800794 2.421235 1.398002 7 H 4.430316 3.218078 2.155838 2.878731 4.194684 8 H 1.089452 2.156691 3.408992 3.888038 3.409888 9 H 2.157638 1.088191 2.163754 3.421718 3.893713 10 C 3.792403 2.519791 1.481064 2.483307 3.771999 11 C 4.300528 3.792156 2.497815 1.503425 2.538798 12 H 3.410102 3.894925 3.421252 2.161334 1.089415 13 H 2.159672 3.410194 3.889469 3.407304 2.158019 14 H 4.866987 4.617356 3.445117 2.195358 2.696997 15 S 4.899499 3.833311 2.692635 3.044320 4.316140 16 O 6.196875 5.019762 3.862213 4.244798 5.593088 17 O 4.923982 4.209727 2.901486 2.397577 3.513600 18 H 4.844652 4.203549 2.879759 2.179822 3.260089 19 H 4.060999 2.672065 2.173824 3.432204 4.598087 6 7 8 9 10 6 C 0.000000 7 H 4.822519 0.000000 8 H 2.159491 5.319763 0.000000 9 H 3.410159 3.436440 2.482381 0.000000 10 C 4.280442 1.108418 4.672818 2.748623 0.000000 11 C 3.814336 2.912763 5.389843 4.660442 2.818379 12 H 2.158738 4.969204 4.307724 4.983101 4.642850 13 H 1.088712 5.894470 2.485898 4.307031 5.368869 14 H 4.085749 4.006693 5.938088 5.570453 3.912022 15 S 5.096249 2.460024 5.830424 4.177018 1.844427 16 O 6.437823 2.762619 7.113088 5.208558 2.634680 17 O 4.644422 3.059283 5.973838 4.907432 2.724260 18 H 4.469736 2.545592 5.915946 4.966142 2.883919 19 H 4.846031 1.750545 4.752614 2.443422 1.104085 11 12 13 14 15 11 C 0.000000 12 H 2.762888 0.000000 13 H 4.693448 2.483930 0.000000 14 H 1.108930 2.466899 4.776996 0.000000 15 S 2.717007 4.941462 6.120486 3.583409 0.000000 16 O 3.608593 6.158244 7.481707 4.432760 1.459749 17 O 1.431182 3.810578 5.559574 1.992485 1.695623 18 H 1.106906 3.490105 5.365567 1.803820 3.072314 19 H 3.914190 5.553889 5.916054 4.998982 2.433774 16 17 18 19 16 O 0.000000 17 O 2.580954 0.000000 18 H 3.584524 2.079524 0.000000 19 H 2.990258 3.689738 3.963940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382690 0.7066539 0.5804090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254673895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770863697890E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300606 0.000111655 0.000362400 2 6 0.000225946 0.000021256 -0.000237140 3 6 0.000049349 -0.000096756 -0.000478469 4 6 0.000034186 -0.000074324 -0.000219469 5 6 0.000106980 0.000022063 0.000299103 6 6 0.000282680 0.000145064 0.000618936 7 1 0.000020207 -0.000079040 -0.000071913 8 1 0.000028712 0.000018862 0.000054163 9 1 0.000023471 0.000003580 -0.000038932 10 6 0.000029941 -0.000312613 -0.000696081 11 6 -0.000052541 -0.000121947 -0.000377615 12 1 0.000003688 0.000001299 0.000041386 13 1 0.000014912 0.000014812 0.000095844 14 1 -0.000004417 -0.000009681 -0.000029653 15 16 -0.001288521 0.000073257 0.000164019 16 8 0.000100991 0.000542634 0.001388807 17 8 0.000125139 -0.000252083 -0.000734084 18 1 -0.000016287 -0.000010558 -0.000036930 19 1 0.000014958 0.000002520 -0.000104372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388807 RMS 0.000339080 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014985072 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.68252 # 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 2.933699 -1.089315 -0.242424 2 6 0 1.667686 -1.560616 0.113234 3 6 0 0.630227 -0.652386 0.367194 4 6 0 0.874904 0.733953 0.276402 5 6 0 2.145111 1.196813 -0.081393 6 6 0 3.172381 0.285505 -0.342983 7 1 0 -1.017065 -0.874750 1.738440 8 1 0 3.737436 -1.796265 -0.445182 9 1 0 1.487868 -2.631084 0.190286 10 6 0 -0.742328 -1.106077 0.689587 11 6 0 -0.278289 1.670510 0.506853 12 1 0 2.333705 2.266549 -0.164612 13 1 0 4.158930 0.646868 -0.628302 14 1 0 -0.059153 2.719847 0.222991 15 16 0 -1.905246 -0.271593 -0.473555 16 8 0 -3.216408 -0.379945 0.159439 17 8 0 -1.355249 1.327966 -0.371335 18 1 0 -0.636413 1.647877 1.553960 19 1 0 -0.879475 -2.198109 0.600566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422503 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805215 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801166 2.421393 1.397925 7 H 4.424748 3.212412 2.154840 2.881844 4.195536 8 H 1.089441 2.156670 3.409275 3.888030 3.409745 9 H 2.157479 1.088198 2.163814 3.421493 3.893402 10 C 3.792373 2.519316 1.481108 2.484325 3.772932 11 C 4.300572 3.792351 2.498150 1.503363 2.538363 12 H 3.409967 3.894608 3.421233 2.161353 1.089416 13 H 2.159728 3.410155 3.889835 3.407477 2.158012 14 H 4.866569 4.616967 3.444996 2.195243 2.696491 15 S 4.912991 3.843403 2.698238 3.050047 4.326130 16 O 6.203911 5.024986 3.861864 4.241849 5.593751 17 O 4.924931 4.209139 2.899886 2.397081 3.514796 18 H 4.844059 4.204638 2.881666 2.179791 3.258022 19 H 4.059600 2.670565 2.173229 3.432188 4.597683 6 7 8 9 10 6 C 0.000000 7 H 4.819748 0.000000 8 H 2.159513 5.312502 0.000000 9 H 3.410051 3.428729 2.482196 0.000000 10 C 4.281079 1.108641 4.672509 2.747494 0.000000 11 C 3.814129 2.922490 5.389893 4.660820 2.821021 12 H 2.158640 4.971622 4.307625 4.982791 4.643947 13 H 1.088701 5.891325 2.485978 4.306928 5.369541 14 H 4.085237 4.016878 5.937661 5.570172 3.914350 15 S 5.109765 2.458777 5.845108 4.185823 1.844354 16 O 6.442971 2.752305 7.122322 5.215247 2.632375 17 O 4.646177 3.068791 5.975092 4.906406 2.725031 18 H 4.467813 2.557846 5.915170 4.968066 2.888360 19 H 4.845220 1.750704 4.750888 2.441334 1.104204 11 12 13 14 15 11 C 0.000000 12 H 2.761999 0.000000 13 H 4.693115 2.483912 0.000000 14 H 1.108921 2.466067 4.776417 0.000000 15 S 2.716607 4.950385 6.135287 3.583567 0.000000 16 O 3.599668 6.157328 7.488023 4.425043 1.459989 17 O 1.431222 3.812094 5.562023 1.992592 1.694560 18 H 1.106886 3.486810 5.362797 1.803837 3.066776 19 H 3.916174 5.553665 5.915195 5.000178 2.432572 16 17 18 19 16 O 0.000000 17 O 2.581200 0.000000 18 H 3.565547 2.079863 0.000000 19 H 2.993588 3.688382 3.969842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453327 0.7051172 0.5791460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1908257388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772591229829E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265310 0.000108629 0.000320719 2 6 0.000203946 0.000022239 -0.000237361 3 6 0.000042382 -0.000087056 -0.000442533 4 6 0.000029799 -0.000067277 -0.000189366 5 6 0.000093357 0.000023786 0.000307177 6 6 0.000253373 0.000137316 0.000587331 7 1 0.000018947 -0.000074668 -0.000069039 8 1 0.000025580 0.000017433 0.000047075 9 1 0.000021507 0.000004239 -0.000039116 10 6 0.000024705 -0.000295178 -0.000649703 11 6 -0.000058450 -0.000114888 -0.000362760 12 1 0.000002776 0.000000853 0.000042613 13 1 0.000011907 0.000013458 0.000090798 14 1 -0.000004856 -0.000009280 -0.000028634 15 16 -0.001202243 0.000050349 0.000172901 16 8 0.000138425 0.000534924 0.001314830 17 8 0.000137203 -0.000259502 -0.000730327 18 1 -0.000017828 -0.000009503 -0.000036797 19 1 0.000014159 0.000004126 -0.000097806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314830 RMS 0.000321452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015793037 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.95176 # 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 2.939036 -1.087190 -0.236638 2 6 0 1.670984 -1.560479 0.108757 3 6 0 0.630835 -0.654026 0.358868 4 6 0 0.874923 0.732625 0.273081 5 6 0 2.147061 1.197585 -0.075433 6 6 0 3.177178 0.288138 -0.331837 7 1 0 -1.014135 -0.890498 1.729011 8 1 0 3.744869 -1.792868 -0.435416 9 1 0 1.491712 -2.631345 0.181528 10 6 0 -0.741443 -1.111578 0.677185 11 6 0 -0.279514 1.668425 0.499946 12 1 0 2.335014 2.267722 -0.154863 13 1 0 4.165438 0.651204 -0.608911 14 1 0 -0.060217 2.717797 0.216390 15 16 0 -1.913105 -0.271260 -0.472803 16 8 0 -3.215890 -0.372330 0.178967 17 8 0 -1.353037 1.324375 -0.381953 18 1 0 -0.640810 1.645851 1.545937 19 1 0 -0.876612 -2.203142 0.578526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422819 1.402185 0.000000 4 C 2.798590 2.432908 1.410581 0.000000 5 C 2.423511 2.804905 2.432287 1.398565 0.000000 6 C 1.399036 2.424898 2.801537 2.421543 1.397847 7 H 4.419279 3.206862 2.153866 2.884926 4.196339 8 H 1.089431 2.156647 3.409553 3.888017 3.409602 9 H 2.157319 1.088204 2.163874 3.421272 3.893098 10 C 3.792307 2.518815 1.481157 2.485362 3.773873 11 C 4.300585 3.792531 2.498482 1.503301 2.537916 12 H 3.409833 3.894298 3.421222 2.161372 1.089417 13 H 2.159783 3.410116 3.890198 3.407643 2.158003 14 H 4.866074 4.616523 3.444857 2.195132 2.695975 15 S 4.925930 3.853050 2.703667 3.055688 4.335937 16 O 6.210223 5.029728 3.861219 4.238459 5.593800 17 O 4.925307 4.208074 2.898039 2.396465 3.515781 18 H 4.843799 4.206000 2.883687 2.179814 3.256072 19 H 4.058203 2.669072 2.172650 3.432185 4.597303 6 7 8 9 10 6 C 0.000000 7 H 4.816989 0.000000 8 H 2.159534 5.305387 0.000000 9 H 3.409944 3.421187 2.482011 0.000000 10 C 4.281696 1.108862 4.672155 2.746334 0.000000 11 C 3.813892 2.932295 5.389908 4.661186 2.823686 12 H 2.158544 4.973946 4.307527 4.982487 4.645058 13 H 1.088689 5.888183 2.486055 4.306824 5.370188 14 H 4.084668 4.027130 5.937139 5.569831 3.916696 15 S 5.122868 2.457558 5.859126 4.194154 1.844288 16 O 6.447360 2.742054 7.130747 5.221558 2.630132 17 O 4.647488 3.078422 5.975676 4.904878 2.725745 18 H 4.466145 2.570205 5.914789 4.970279 2.892796 19 H 4.844424 1.750874 4.749157 2.439247 1.104317 11 12 13 14 15 11 C 0.000000 12 H 2.761103 0.000000 13 H 4.692749 2.483896 0.000000 14 H 1.108908 2.465264 4.775781 0.000000 15 S 2.716107 4.959237 6.149646 3.583663 0.000000 16 O 3.590266 6.155799 7.493489 4.416849 1.460229 17 O 1.431282 3.813554 5.564012 1.992742 1.693511 18 H 1.106861 3.483529 5.360290 1.803844 3.060941 19 H 3.918128 5.553470 5.914352 5.001327 2.431415 16 17 18 19 16 O 0.000000 17 O 2.581407 0.000000 18 H 3.545800 2.080234 0.000000 19 H 2.997289 3.686851 3.975705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520897 0.7036857 0.5779879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1616369951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774228206849E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234748 0.000105269 0.000285223 2 6 0.000185044 0.000022919 -0.000234898 3 6 0.000036300 -0.000078731 -0.000410047 4 6 0.000025411 -0.000061321 -0.000164681 5 6 0.000080354 0.000024328 0.000309888 6 6 0.000226869 0.000129393 0.000556796 7 1 0.000017867 -0.000070619 -0.000066447 8 1 0.000022833 0.000016203 0.000041125 9 1 0.000019851 0.000004847 -0.000038827 10 6 0.000020079 -0.000279154 -0.000606947 11 6 -0.000062646 -0.000108154 -0.000348400 12 1 0.000001829 0.000000317 0.000043087 13 1 0.000009168 0.000012139 0.000085980 14 1 -0.000005167 -0.000008917 -0.000027774 15 16 -0.001120962 0.000032077 0.000180557 16 8 0.000170944 0.000525388 0.001240395 17 8 0.000142770 -0.000263203 -0.000716820 18 1 -0.000018685 -0.000008443 -0.000036477 19 1 0.000013395 0.000005661 -0.000091733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240395 RMS 0.000304414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016683346 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.22100 # 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 2.944075 -1.085043 -0.231192 2 6 0 1.674110 -1.560306 0.104097 3 6 0 0.631380 -0.655624 0.350705 4 6 0 0.874868 0.731332 0.270026 5 6 0 2.148883 1.198383 -0.069134 6 6 0 3.181718 0.290786 -0.320680 7 1 0 -1.011278 -0.906250 1.719609 8 1 0 3.751877 -1.789460 -0.426366 9 1 0 1.495375 -2.631562 0.172399 10 6 0 -0.740597 -1.117071 0.664930 11 6 0 -0.280872 1.666369 0.492951 12 1 0 2.336224 2.268920 -0.144543 13 1 0 4.171614 0.655541 -0.589532 14 1 0 -0.061397 2.715743 0.209607 15 16 0 -1.920790 -0.271042 -0.471972 16 8 0 -3.214905 -0.364446 0.198490 17 8 0 -1.350662 1.320561 -0.392914 18 1 0 -0.645627 1.643991 1.537715 19 1 0 -0.873764 -2.208074 0.556621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423131 1.402337 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423351 2.804600 2.432370 1.398671 0.000000 6 C 1.399068 2.424843 2.801906 2.421688 1.397768 7 H 4.413888 3.201402 2.152914 2.887994 4.197106 8 H 1.089422 2.156622 3.409827 3.887999 3.409459 9 H 2.157159 1.088210 2.163934 3.421055 3.892800 10 C 3.792212 2.518293 1.481213 2.486417 3.774821 11 C 4.300574 3.792703 2.498818 1.503238 2.537452 12 H 3.409701 3.893994 3.421216 2.161390 1.089418 13 H 2.159836 3.410077 3.890560 3.407803 2.157993 14 H 4.865506 4.616028 3.444702 2.195024 2.695444 15 S 4.938369 3.862300 2.708925 3.061212 4.345541 16 O 6.215860 5.034029 3.860293 4.234630 5.593235 17 O 4.925226 4.206620 2.895991 2.395759 3.516614 18 H 4.843823 4.207607 2.885822 2.179882 3.254200 19 H 4.056813 2.667590 2.172086 3.432194 4.596945 6 7 8 9 10 6 C 0.000000 7 H 4.814239 0.000000 8 H 2.159554 5.298387 0.000000 9 H 3.409839 3.413777 2.481825 0.000000 10 C 4.282295 1.109081 4.671762 2.745149 0.000000 11 C 3.813628 2.942202 5.389895 4.661547 2.826387 12 H 2.158448 4.976196 4.307429 4.982188 4.646182 13 H 1.088678 5.885040 2.486128 4.306720 5.370814 14 H 4.084045 4.037476 5.936529 5.569434 3.919069 15 S 5.135575 2.456366 5.872548 4.202077 1.844226 16 O 6.451020 2.731909 7.138428 5.227545 2.627967 17 O 4.648454 3.088142 5.975722 4.902936 2.726401 18 H 4.464680 2.582733 5.914748 4.972759 2.897280 19 H 4.843644 1.751056 4.747425 2.437168 1.104423 11 12 13 14 15 11 C 0.000000 12 H 2.760191 0.000000 13 H 4.692353 2.483881 0.000000 14 H 1.108891 2.464480 4.775086 0.000000 15 S 2.715506 4.967976 6.163584 3.583682 0.000000 16 O 3.580428 6.153642 7.498134 4.408209 1.460471 17 O 1.431359 3.814996 5.565648 1.992929 1.692483 18 H 1.106832 3.480225 5.357987 1.803843 3.054870 19 H 3.920061 5.553298 5.913526 5.002433 2.430300 16 17 18 19 16 O 0.000000 17 O 2.581552 0.000000 18 H 3.525412 2.080626 0.000000 19 H 3.001360 3.685147 3.981581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585474 0.7023511 0.5769261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373412649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775777562897E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208157 0.000101521 0.000255167 2 6 0.000168727 0.000023349 -0.000229966 3 6 0.000031015 -0.000071544 -0.000380501 4 6 0.000021234 -0.000056210 -0.000144661 5 6 0.000068048 0.000023857 0.000307890 6 6 0.000202848 0.000121283 0.000527067 7 1 0.000016939 -0.000066849 -0.000064161 8 1 0.000020398 0.000015121 0.000036171 9 1 0.000018448 0.000005396 -0.000038105 10 6 0.000015946 -0.000264217 -0.000567439 11 6 -0.000065191 -0.000101615 -0.000334270 12 1 0.000000879 -0.000000273 0.000042893 13 1 0.000006650 0.000010845 0.000081343 14 1 -0.000005346 -0.000008569 -0.000027021 15 16 -0.001044291 0.000018133 0.000186995 16 8 0.000198950 0.000513276 0.001165757 17 8 0.000142891 -0.000263320 -0.000695137 18 1 -0.000018962 -0.000007387 -0.000035928 19 1 0.000012659 0.000007201 -0.000086093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165757 RMS 0.000287772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017682994 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.49025 # 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 2.948854 -1.082882 -0.226022 2 6 0 1.677089 -1.560101 0.099291 3 6 0 0.631867 -0.657191 0.342676 4 6 0 0.874734 0.730063 0.267178 5 6 0 2.150572 1.199195 -0.062558 6 6 0 3.186021 0.293439 -0.309510 7 1 0 -1.008477 -0.922043 1.710209 8 1 0 3.758524 -1.786044 -0.417902 9 1 0 1.498897 -2.631738 0.162970 10 6 0 -0.739786 -1.122569 0.652789 11 6 0 -0.282344 1.664346 0.485863 12 1 0 2.337313 2.270126 -0.133755 13 1 0 4.177480 0.659867 -0.570155 14 1 0 -0.062674 2.713685 0.202614 15 16 0 -1.928311 -0.270917 -0.471062 16 8 0 -3.213463 -0.356315 0.217978 17 8 0 -1.348186 1.316558 -0.404121 18 1 0 -0.650764 1.642312 1.529315 19 1 0 -0.870928 -2.212913 0.534788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423439 1.402488 0.000000 4 C 2.798569 2.432450 1.410375 0.000000 5 C 2.423190 2.804299 2.432457 1.398775 0.000000 6 C 1.399098 2.424789 2.802275 2.421829 1.397689 7 H 4.408551 3.196004 2.151981 2.891068 4.197850 8 H 1.089413 2.156596 3.410098 3.887978 3.409315 9 H 2.157000 1.088216 2.163994 3.420840 3.892505 10 C 3.792090 2.517753 1.481276 2.487492 3.775775 11 C 4.300545 3.792872 2.499164 1.503176 2.536969 12 H 3.409568 3.893693 3.421216 2.161407 1.089419 13 H 2.159889 3.410039 3.890922 3.407959 2.157982 14 H 4.864869 4.615485 3.444533 2.194917 2.694894 15 S 4.950360 3.871202 2.714017 3.066597 4.354927 16 O 6.220867 5.037925 3.859098 4.230366 5.592064 17 O 4.924793 4.204864 2.893787 2.394993 3.517349 18 H 4.844083 4.209432 2.888074 2.179985 3.252368 19 H 4.055433 2.666124 2.171537 3.432209 4.596604 6 7 8 9 10 6 C 0.000000 7 H 4.811493 0.000000 8 H 2.159573 5.291469 0.000000 9 H 3.409734 3.406453 2.481638 0.000000 10 C 4.282879 1.109298 4.671335 2.743941 0.000000 11 C 3.813340 2.952237 5.389861 4.661912 2.829136 12 H 2.158353 4.978399 4.307330 4.981893 4.647318 13 H 1.088667 5.881891 2.486198 4.306616 5.371422 14 H 4.083367 4.047951 5.935837 5.568988 3.921477 15 S 5.147910 2.455200 5.885450 4.209658 1.844164 16 O 6.453977 2.721905 7.145423 5.233250 2.625887 17 O 4.649167 3.097923 5.975351 4.900665 2.727004 18 H 4.463368 2.595496 5.914989 4.975484 2.901860 19 H 4.842878 1.751251 4.745699 2.435104 1.104524 11 12 13 14 15 11 C 0.000000 12 H 2.759257 0.000000 13 H 4.691928 2.483867 0.000000 14 H 1.108872 2.463702 4.774333 0.000000 15 S 2.714803 4.976567 6.177124 3.583614 0.000000 16 O 3.570195 6.150856 7.501988 4.399160 1.460715 17 O 1.431449 3.816451 5.567028 1.993146 1.691480 18 H 1.106802 3.476860 5.355830 1.803836 3.048619 19 H 3.921985 5.553143 5.912714 5.003498 2.429227 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.504503 2.081030 0.000000 19 H 3.005794 3.683272 3.987521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647127 0.7011054 0.5759521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173818281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777241132413E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184847 0.000097342 0.000229809 2 6 0.000154573 0.000023566 -0.000222836 3 6 0.000026427 -0.000065265 -0.000353416 4 6 0.000017420 -0.000051749 -0.000128569 5 6 0.000056510 0.000022546 0.000301802 6 6 0.000181011 0.000113032 0.000497928 7 1 0.000016139 -0.000063307 -0.000062188 8 1 0.000018216 0.000014144 0.000032072 9 1 0.000017246 0.000005875 -0.000037001 10 6 0.000012212 -0.000250076 -0.000530731 11 6 -0.000066199 -0.000095184 -0.000320129 12 1 -0.000000048 -0.000000887 0.000042115 13 1 0.000004321 0.000009571 0.000076842 14 1 -0.000005400 -0.000008224 -0.000026318 15 16 -0.000971784 0.000008041 0.000192270 16 8 0.000222752 0.000498211 0.001091084 17 8 0.000138566 -0.000260088 -0.000666780 18 1 -0.000018755 -0.000006347 -0.000035132 19 1 0.000011947 0.000008800 -0.000080819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091084 RMS 0.000271383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018822030 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 10.75950 # 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 2.953409 -1.080710 -0.221070 2 6 0 1.679948 -1.559869 0.094370 3 6 0 0.632301 -0.658734 0.334753 4 6 0 0.874519 0.728809 0.264484 5 6 0 2.152124 1.200009 -0.055763 6 6 0 3.190102 0.296086 -0.298322 7 1 0 -1.005716 -0.937919 1.700780 8 1 0 3.764867 -1.782622 -0.409902 9 1 0 1.502311 -2.631876 0.153308 10 6 0 -0.739006 -1.128082 0.640722 11 6 0 -0.283911 1.662358 0.478676 12 1 0 2.338268 2.271326 -0.122594 13 1 0 4.183056 0.664171 -0.550766 14 1 0 -0.064028 2.711620 0.195387 15 16 0 -1.935676 -0.270864 -0.470075 16 8 0 -3.211575 -0.347964 0.237413 17 8 0 -1.345668 1.312398 -0.415490 18 1 0 -0.656130 1.640829 1.520758 19 1 0 -0.868104 -2.217667 0.512960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423747 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423028 2.804000 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802644 2.421967 1.397609 7 H 4.403246 3.190638 2.151064 2.894169 4.198587 8 H 1.089404 2.156570 3.410367 3.887955 3.409171 9 H 2.156840 1.088222 2.164054 3.420627 3.892211 10 C 3.791946 2.517197 1.481346 2.488586 3.776735 11 C 4.300502 3.793044 2.499526 1.503114 2.536466 12 H 3.409434 3.893393 3.421219 2.161423 1.089420 13 H 2.159941 3.410001 3.891284 3.408113 2.157971 14 H 4.864168 4.614897 3.444355 2.194808 2.694322 15 S 4.961956 3.879803 2.718951 3.071827 4.364084 16 O 6.225284 5.041446 3.857646 4.225676 5.590298 17 O 4.924107 4.202884 2.891468 2.394195 3.518037 18 H 4.844534 4.211450 2.890441 2.180112 3.250543 19 H 4.054064 2.664674 2.171001 3.432229 4.596274 6 7 8 9 10 6 C 0.000000 7 H 4.808749 0.000000 8 H 2.159591 5.284597 0.000000 9 H 3.409629 3.399171 2.481450 0.000000 10 C 4.283450 1.109514 4.670878 2.742712 0.000000 11 C 3.813030 2.962428 5.389811 4.662285 2.831947 12 H 2.158257 4.980580 4.307229 4.981599 4.648466 13 H 1.088657 5.878734 2.486267 4.306511 5.372012 14 H 4.082636 4.058585 5.935067 5.568495 3.923930 15 S 5.159897 2.454058 5.897900 4.216959 1.844102 16 O 6.456259 2.712066 7.151783 5.238707 2.623898 17 O 4.649713 3.107747 5.974676 4.898144 2.727556 18 H 4.462162 2.608555 5.915461 4.978433 2.906579 19 H 4.842125 1.751460 4.743981 2.433062 1.104620 11 12 13 14 15 11 C 0.000000 12 H 2.758295 0.000000 13 H 4.691474 2.483852 0.000000 14 H 1.108851 2.462925 4.773523 0.000000 15 S 2.714002 4.984985 6.190290 3.583451 0.000000 16 O 3.559610 6.147442 7.505080 4.389746 1.460959 17 O 1.431549 3.817947 5.568240 1.993387 1.690506 18 H 1.106772 3.473406 5.353765 1.803825 3.042240 19 H 3.923908 5.553000 5.911914 5.004524 2.428191 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 3.483184 2.081438 0.000000 19 H 3.010577 3.681229 3.993568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705915 0.6999410 0.5750577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012232840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778619969026E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164240 0.000092735 0.000208404 2 6 0.000142188 0.000023604 -0.000213790 3 6 0.000022452 -0.000059714 -0.000328346 4 6 0.000014086 -0.000047770 -0.000115706 5 6 0.000045769 0.000020570 0.000292233 6 6 0.000161090 0.000104677 0.000469187 7 1 0.000015448 -0.000059944 -0.000060517 8 1 0.000016233 0.000013236 0.000028692 9 1 0.000016203 0.000006283 -0.000035563 10 6 0.000008789 -0.000236493 -0.000496369 11 6 -0.000065836 -0.000088807 -0.000305781 12 1 -0.000000933 -0.000001502 0.000040834 13 1 0.000002151 0.000008315 0.000072439 14 1 -0.000005341 -0.000007873 -0.000025621 15 16 -0.000903007 0.000001256 0.000196447 16 8 0.000242624 0.000480081 0.001016510 17 8 0.000130745 -0.000253814 -0.000633130 18 1 -0.000018156 -0.000005337 -0.000034086 19 1 0.000011256 0.000010497 -0.000075836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016510 RMS 0.000255154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020134752 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.02875 # 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 2.957773 -1.078535 -0.216275 2 6 0 1.682709 -1.559615 0.089367 3 6 0 0.632686 -0.660260 0.326908 4 6 0 0.874220 0.727563 0.261893 5 6 0 2.153537 1.200814 -0.048800 6 6 0 3.193978 0.298719 -0.287113 7 1 0 -1.002984 -0.953917 1.691292 8 1 0 3.770956 -1.779200 -0.402247 9 1 0 1.505649 -2.631978 0.143474 10 6 0 -0.738253 -1.133620 0.628690 11 6 0 -0.285556 1.660408 0.471387 12 1 0 2.339076 2.272506 -0.111148 13 1 0 4.188362 0.668445 -0.531352 14 1 0 -0.065440 2.709546 0.187906 15 16 0 -1.942899 -0.270864 -0.469011 16 8 0 -3.209250 -0.339422 0.256780 17 8 0 -1.343157 1.308112 -0.426948 18 1 0 -0.661643 1.639553 1.512061 19 1 0 -0.865291 -2.222338 0.491067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424053 1.402788 0.000000 4 C 2.798540 2.431995 1.410183 0.000000 5 C 2.422865 2.803700 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803013 2.422105 1.397529 7 H 4.397947 3.185275 2.150161 2.897317 4.199334 8 H 1.089396 2.156543 3.410635 3.887932 3.409025 9 H 2.156680 1.088228 2.164113 3.420415 3.891917 10 C 3.791781 2.516624 1.481423 2.489700 3.777700 11 C 4.300450 3.793224 2.499908 1.503053 2.535940 12 H 3.409299 3.893094 3.421225 2.161438 1.089421 13 H 2.159992 3.409963 3.891646 3.408265 2.157959 14 H 4.863408 4.614268 3.444168 2.194696 2.693726 15 S 4.973207 3.888148 2.723738 3.076887 4.373008 16 O 6.229145 5.044617 3.855947 4.220570 5.587950 17 O 4.923258 4.200751 2.889073 2.393387 3.518718 18 H 4.845134 4.213635 2.892925 2.180257 3.248694 19 H 4.052707 2.663244 2.170477 3.432249 4.595949 6 7 8 9 10 6 C 0.000000 7 H 4.806004 0.000000 8 H 2.159608 5.277736 0.000000 9 H 3.409523 3.391883 2.481261 0.000000 10 C 4.284009 1.109728 4.670393 2.741461 0.000000 11 C 3.812699 2.972804 5.389752 4.662673 2.834832 12 H 2.158161 4.982766 4.307127 4.981305 4.649624 13 H 1.088646 5.875566 2.486335 4.306406 5.372585 14 H 4.081854 4.069412 5.934227 5.567959 3.926435 15 S 5.171559 2.452939 5.909963 4.224036 1.844036 16 O 6.457893 2.702413 7.157552 5.243942 2.622002 17 O 4.650164 3.117600 5.973798 4.895446 2.728065 18 H 4.461018 2.621969 5.916112 4.981582 2.911477 19 H 4.841380 1.751682 4.742274 2.431045 1.104711 11 12 13 14 15 11 C 0.000000 12 H 2.757300 0.000000 13 H 4.690993 2.483836 0.000000 14 H 1.108829 2.462140 4.772657 0.000000 15 S 2.713106 4.993206 6.203108 3.583188 0.000000 16 O 3.548714 6.143409 7.507438 4.380011 1.461205 17 O 1.431656 3.819506 5.569361 1.993646 1.689564 18 H 1.106743 3.469835 5.351742 1.803810 3.035779 19 H 3.925837 5.552861 5.911124 5.005512 2.427188 16 17 18 19 16 O 0.000000 17 O 2.581503 0.000000 18 H 3.461556 2.081843 0.000000 19 H 3.015694 3.679020 3.999763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761879 0.6988508 0.5742350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883655595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779914620672E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145807 0.000087702 0.000190273 2 6 0.000131268 0.000023485 -0.000203113 3 6 0.000019001 -0.000054710 -0.000304880 4 6 0.000011269 -0.000044145 -0.000105421 5 6 0.000035874 0.000018090 0.000279752 6 6 0.000142849 0.000096293 0.000440674 7 1 0.000014846 -0.000056712 -0.000059136 8 1 0.000014411 0.000012372 0.000025897 9 1 0.000015283 0.000006619 -0.000033846 10 6 0.000005626 -0.000223271 -0.000463895 11 6 -0.000064269 -0.000082463 -0.000291064 12 1 -0.000001760 -0.000002098 0.000039143 13 1 0.000000119 0.000007077 0.000068100 14 1 -0.000005182 -0.000007515 -0.000024887 15 16 -0.000837519 -0.000002782 0.000199557 16 8 0.000258748 0.000458957 0.000942180 17 8 0.000120299 -0.000244851 -0.000595456 18 1 -0.000017252 -0.000004369 -0.000032804 19 1 0.000010581 0.000012322 -0.000071074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942180 RMS 0.000239031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021657479 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.29801 # 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 2.961972 -1.076361 -0.211587 2 6 0 1.685390 -1.559343 0.084312 3 6 0 0.633026 -0.661774 0.319116 4 6 0 0.873838 0.726317 0.259363 5 6 0 2.154810 1.201600 -0.041716 6 6 0 3.197664 0.301330 -0.275877 7 1 0 -1.000268 -0.970077 1.681710 8 1 0 3.776834 -1.775781 -0.394831 9 1 0 1.508935 -2.632047 0.133525 10 6 0 -0.737524 -1.139190 0.616657 11 6 0 -0.287261 1.658498 0.463990 12 1 0 2.339729 2.273657 -0.099495 13 1 0 4.193414 0.672680 -0.511903 14 1 0 -0.066890 2.707464 0.180155 15 16 0 -1.949990 -0.270897 -0.467870 16 8 0 -3.206496 -0.330722 0.276073 17 8 0 -1.340697 1.303732 -0.438433 18 1 0 -0.667233 1.638492 1.503241 19 1 0 -0.862486 -2.226928 0.469040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424359 1.402937 0.000000 4 C 2.798526 2.431769 1.410091 0.000000 5 C 2.422699 2.803398 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803383 2.422244 1.397448 7 H 4.392631 3.179885 2.149270 2.900534 4.200107 8 H 1.089388 2.156516 3.410903 3.887910 3.408877 9 H 2.156519 1.088234 2.164172 3.420204 3.891621 10 C 3.791597 2.516035 1.481507 2.490836 3.778670 11 C 4.300392 3.793416 2.500316 1.502992 2.535391 12 H 3.409160 3.892792 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892008 3.408418 2.157947 14 H 4.862592 4.613601 3.443974 2.194581 2.693104 15 S 4.984157 3.896277 2.728388 3.081770 4.381694 16 O 6.232479 5.047458 3.854008 4.215061 5.585035 17 O 4.922323 4.198531 2.886637 2.392591 3.519430 18 H 4.845842 4.215962 2.895522 2.180411 3.246797 19 H 4.051362 2.661834 2.169963 3.432265 4.595623 6 7 8 9 10 6 C 0.000000 7 H 4.803254 0.000000 8 H 2.159624 5.270851 0.000000 9 H 3.409416 3.384541 2.481071 0.000000 10 C 4.284556 1.109942 4.669880 2.740186 0.000000 11 C 3.812350 2.983392 5.389685 4.663079 2.837799 12 H 2.158063 4.984986 4.307022 4.981009 4.650794 13 H 1.088635 5.872386 2.486403 4.306300 5.373143 14 H 4.081024 4.080462 5.933322 5.567386 3.928999 15 S 5.182918 2.451840 5.921698 4.230941 1.843964 16 O 6.458902 2.692960 7.162765 5.248973 2.620199 17 O 4.650587 3.127476 5.972807 4.892637 2.728534 18 H 4.459898 2.635791 5.916896 4.984911 2.916588 19 H 4.840641 1.751920 4.740580 2.429060 1.104799 11 12 13 14 15 11 C 0.000000 12 H 2.756268 0.000000 13 H 4.690485 2.483819 0.000000 14 H 1.108808 2.461343 4.771738 0.000000 15 S 2.712121 5.001215 6.215600 3.582826 0.000000 16 O 3.537548 6.138767 7.509087 4.370000 1.461451 17 O 1.431766 3.821148 5.570459 1.993916 1.688657 18 H 1.106717 3.466124 5.349718 1.803793 3.029276 19 H 3.927779 5.552718 5.910338 5.006461 2.426215 16 17 18 19 16 O 0.000000 17 O 2.581311 0.000000 18 H 3.439710 2.082238 0.000000 19 H 3.021128 3.676649 4.006141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815044 0.6978288 0.5734772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783509739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781125352912E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129155 0.000082295 0.000174750 2 6 0.000121489 0.000023239 -0.000191104 3 6 0.000016008 -0.000050143 -0.000282665 4 6 0.000009038 -0.000040750 -0.000097126 5 6 0.000026798 0.000015260 0.000264920 6 6 0.000126089 0.000087922 0.000412263 7 1 0.000014316 -0.000053565 -0.000058023 8 1 0.000012715 0.000011533 0.000023581 9 1 0.000014456 0.000006883 -0.000031893 10 6 0.000002677 -0.000210264 -0.000432871 11 6 -0.000061694 -0.000076148 -0.000275865 12 1 -0.000002515 -0.000002661 0.000037107 13 1 -0.000001787 0.000005862 0.000063803 14 1 -0.000004941 -0.000007148 -0.000024085 15 16 -0.000774920 -0.000004607 0.000201599 16 8 0.000271282 0.000435045 0.000868253 17 8 0.000108034 -0.000233591 -0.000554873 18 1 -0.000016120 -0.000003454 -0.000031308 19 1 0.000009923 0.000014293 -0.000066463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868253 RMS 0.000222993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023436589 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.56727 # 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 2.966030 -1.074195 -0.206955 2 6 0 1.688007 -1.559056 0.079230 3 6 0 0.633325 -0.663280 0.311355 4 6 0 0.873373 0.725068 0.256854 5 6 0 2.155946 1.202360 -0.034552 6 6 0 3.201171 0.303911 -0.264610 7 1 0 -0.997559 -0.986439 1.672001 8 1 0 3.782536 -1.772370 -0.387556 9 1 0 1.512191 -2.632087 0.123513 10 6 0 -0.736818 -1.144799 0.604584 11 6 0 -0.289012 1.656632 0.456485 12 1 0 2.340222 2.274769 -0.087706 13 1 0 4.198226 0.676865 -0.492409 14 1 0 -0.068361 2.705375 0.172125 15 16 0 -1.956959 -0.270947 -0.466654 16 8 0 -3.203320 -0.321895 0.295286 17 8 0 -1.338325 1.299285 -0.449892 18 1 0 -0.672836 1.637653 1.494314 19 1 0 -0.859690 -2.231434 0.446810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424667 1.403087 0.000000 4 C 2.798513 2.431543 1.410001 0.000000 5 C 2.422532 2.803093 2.432825 1.399185 0.000000 6 C 1.399211 2.424570 2.803753 2.422384 1.397367 7 H 4.387278 3.174440 2.148388 2.903839 4.200923 8 H 1.089380 2.156489 3.411172 3.887890 3.408728 9 H 2.156359 1.088240 2.164230 3.419993 3.891322 10 C 3.791393 2.515429 1.481598 2.491993 3.779647 11 C 4.300333 3.793623 2.500752 1.502932 2.534817 12 H 3.409019 3.892488 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892370 3.408572 2.157935 14 H 4.861726 4.612899 3.443775 2.194461 2.692455 15 S 4.994844 3.904228 2.732909 3.086469 4.390140 16 O 6.235309 5.049984 3.851837 4.209161 5.581566 17 O 4.921371 4.196281 2.884192 2.391824 3.520203 18 H 4.846626 4.218411 2.898231 2.180570 3.244830 19 H 4.050030 2.660445 2.169458 3.432272 4.595292 6 7 8 9 10 6 C 0.000000 7 H 4.800500 0.000000 8 H 2.159639 5.263912 0.000000 9 H 3.409307 3.377101 2.480881 0.000000 10 C 4.285092 1.110154 4.669341 2.738886 0.000000 11 C 3.811983 2.994218 5.389617 4.663509 2.840859 12 H 2.157965 4.987266 4.306915 4.980711 4.651976 13 H 1.088625 5.869193 2.486472 4.306194 5.373686 14 H 4.080149 4.091764 5.932357 5.566777 3.931628 15 S 5.193996 2.450760 5.933156 4.237721 1.843885 16 O 6.459306 2.683719 7.167450 5.253812 2.618487 17 O 4.651035 3.137370 5.971781 4.889777 2.728970 18 H 4.458769 2.650071 5.917773 4.988398 2.921943 19 H 4.839905 1.752174 4.738899 2.427110 1.104883 11 12 13 14 15 11 C 0.000000 12 H 2.755196 0.000000 13 H 4.689951 2.483800 0.000000 14 H 1.108787 2.460529 4.770768 0.000000 15 S 2.711051 5.008995 6.227785 3.582364 0.000000 16 O 3.526152 6.133531 7.510051 4.359760 1.461699 17 O 1.431878 3.822885 5.571589 1.994192 1.687785 18 H 1.106694 3.462257 5.347656 1.803776 3.022767 19 H 3.929736 5.552567 5.909555 5.007368 2.425268 16 17 18 19 16 O 0.000000 17 O 2.581032 0.000000 18 H 3.417726 2.082620 0.000000 19 H 3.026864 3.674118 4.012731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865411 0.6968696 0.5727780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707679885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782252321377E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113925 0.000076556 0.000161251 2 6 0.000112624 0.000022885 -0.000178034 3 6 0.000013398 -0.000045901 -0.000261391 4 6 0.000007385 -0.000037508 -0.000090294 5 6 0.000018569 0.000012212 0.000248233 6 6 0.000110640 0.000079644 0.000383881 7 1 0.000013842 -0.000050461 -0.000057155 8 1 0.000011113 0.000010708 0.000021636 9 1 0.000013692 0.000007077 -0.000029759 10 6 -0.000000102 -0.000197351 -0.000402931 11 6 -0.000058297 -0.000069874 -0.000260115 12 1 -0.000003193 -0.000003179 0.000034800 13 1 -0.000003579 0.000004674 0.000059525 14 1 -0.000004636 -0.000006775 -0.000023191 15 16 -0.000714894 -0.000004741 0.000202645 16 8 0.000280409 0.000408661 0.000794853 17 8 0.000094652 -0.000220442 -0.000512382 18 1 -0.000014827 -0.000002602 -0.000029631 19 1 0.000009278 0.000016420 -0.000061940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794853 RMS 0.000207047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025535746 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.83653 # 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 2.969965 -1.072041 -0.202336 2 6 0 1.690575 -1.558759 0.074149 3 6 0 0.633586 -0.664781 0.303607 4 6 0 0.872827 0.723811 0.254334 5 6 0 2.156943 1.203087 -0.027346 6 6 0 3.204511 0.306455 -0.253311 7 1 0 -0.994849 -1.003036 1.662133 8 1 0 3.788093 -1.768974 -0.380335 9 1 0 1.515433 -2.632099 0.113488 10 6 0 -0.736131 -1.150450 0.592439 11 6 0 -0.290795 1.654814 0.448870 12 1 0 2.340549 2.275833 -0.075845 13 1 0 4.202809 0.680993 -0.472863 14 1 0 -0.069837 2.703281 0.163808 15 16 0 -1.963818 -0.270997 -0.465361 16 8 0 -3.199728 -0.312975 0.314416 17 8 0 -1.336070 1.294800 -0.461284 18 1 0 -0.678402 1.637042 1.485295 19 1 0 -0.856900 -2.235851 0.424315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424976 1.403237 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422362 2.802783 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804123 2.422527 1.397286 7 H 4.381868 3.168915 2.147513 2.907252 4.201799 8 H 1.089372 2.156462 3.411441 3.887874 3.408577 9 H 2.156198 1.088247 2.164288 3.419783 3.891018 10 C 3.791170 2.514805 1.481696 2.493174 3.780628 11 C 4.300275 3.793849 2.501220 1.502873 2.534218 12 H 3.408875 3.892180 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892732 3.408728 2.157923 14 H 4.860815 4.612166 3.443572 2.194336 2.691779 15 S 5.005304 3.912031 2.737313 3.090980 4.398347 16 O 6.237655 5.052205 3.849440 4.202885 5.577560 17 O 4.920461 4.194051 2.881763 2.391101 3.521060 18 H 4.847455 4.220963 2.901049 2.180726 3.242774 19 H 4.048709 2.659078 2.168959 3.432266 4.594948 6 7 8 9 10 6 C 0.000000 7 H 4.797741 0.000000 8 H 2.159655 5.256888 0.000000 9 H 3.409197 3.369520 2.480691 0.000000 10 C 4.285618 1.110365 4.668775 2.737557 0.000000 11 C 3.811600 3.005306 5.389549 4.663965 2.844019 12 H 2.157864 4.989633 4.306805 4.980408 4.653169 13 H 1.088614 5.865988 2.486542 4.306085 5.374214 14 H 4.079230 4.103342 5.931339 5.566139 3.934326 15 S 5.204809 2.449696 5.944379 4.244415 1.843799 16 O 6.459124 2.674699 7.171629 5.258465 2.616863 17 O 4.651554 3.147282 5.970788 4.886918 2.729379 18 H 4.457603 2.664850 5.918707 4.992027 2.927565 19 H 4.839169 1.752443 4.737235 2.425199 1.104964 11 12 13 14 15 11 C 0.000000 12 H 2.754081 0.000000 13 H 4.689392 2.483778 0.000000 14 H 1.108768 2.459696 4.769749 0.000000 15 S 2.709902 5.016537 6.239681 3.581808 0.000000 16 O 3.514564 6.127716 7.510349 4.349333 1.461947 17 O 1.431988 3.824725 5.572798 1.994469 1.686951 18 H 1.106676 3.458219 5.345524 1.803758 3.016283 19 H 3.931711 5.552399 5.908770 5.008229 2.424344 16 17 18 19 16 O 0.000000 17 O 2.580672 0.000000 18 H 3.395675 2.082985 0.000000 19 H 3.032883 3.671428 4.019557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912967 0.6959686 0.5721321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652537095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783295700372E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099871 0.000070572 0.000149261 2 6 0.000104423 0.000022455 -0.000164172 3 6 0.000011115 -0.000041945 -0.000240798 4 6 0.000006317 -0.000034328 -0.000084484 5 6 0.000011164 0.000009069 0.000230192 6 6 0.000096370 0.000071492 0.000355464 7 1 0.000013416 -0.000047375 -0.000056508 8 1 0.000009583 0.000009892 0.000019969 9 1 0.000012972 0.000007206 -0.000027490 10 6 -0.000002738 -0.000184433 -0.000373749 11 6 -0.000054270 -0.000063673 -0.000243798 12 1 -0.000003787 -0.000003645 0.000032287 13 1 -0.000005266 0.000003520 0.000055245 14 1 -0.000004282 -0.000006398 -0.000022189 15 16 -0.000657123 -0.000003681 0.000202688 16 8 0.000286243 0.000380187 0.000722158 17 8 0.000080776 -0.000205798 -0.000468821 18 1 -0.000013428 -0.000001824 -0.000027806 19 1 0.000008644 0.000018707 -0.000057446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722158 RMS 0.000191213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028034913 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.10579 # 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 2.973794 -1.069906 -0.197694 2 6 0 1.693103 -1.558454 0.069091 3 6 0 0.633813 -0.666278 0.295856 4 6 0 0.872201 0.722546 0.251773 5 6 0 2.157805 1.203776 -0.020129 6 6 0 3.207690 0.308955 -0.241977 7 1 0 -0.992135 -1.019902 1.652073 8 1 0 3.793526 -1.765600 -0.373093 9 1 0 1.518675 -2.632087 0.103494 10 6 0 -0.735463 -1.156148 0.580190 11 6 0 -0.292599 1.653046 0.441145 12 1 0 2.340710 2.276845 -0.063967 13 1 0 4.207172 0.685056 -0.453263 14 1 0 -0.071303 2.701184 0.155204 15 16 0 -1.970573 -0.271034 -0.463993 16 8 0 -3.195725 -0.303993 0.333462 17 8 0 -1.333961 1.290300 -0.472572 18 1 0 -0.683885 1.636662 1.476196 19 1 0 -0.854116 -2.240173 0.401497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425287 1.403387 0.000000 4 C 2.798499 2.431093 1.409824 0.000000 5 C 2.422189 2.802468 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804493 2.422675 1.397204 7 H 4.376384 3.163286 2.146645 2.910793 4.202753 8 H 1.089365 2.156435 3.411713 3.887861 3.408425 9 H 2.156036 1.088254 2.164345 3.419573 3.890709 10 C 3.790927 2.514161 1.481801 2.494380 3.781617 11 C 4.300222 3.794097 2.501722 1.502815 2.533594 12 H 3.408728 3.891866 3.421248 2.161494 1.089428 13 H 2.160192 3.409800 3.893093 3.408887 2.157911 14 H 4.859864 4.611406 3.443366 2.194205 2.691077 15 S 5.015563 3.919713 2.741608 3.095301 4.406312 16 O 6.239528 5.054127 3.846820 4.196245 5.573031 17 O 4.919642 4.191887 2.879377 2.390433 3.522019 18 H 4.848302 4.223599 2.903974 2.180877 3.240615 19 H 4.047400 2.657736 2.168465 3.432243 4.594587 6 7 8 9 10 6 C 0.000000 7 H 4.794979 0.000000 8 H 2.159670 5.249754 0.000000 9 H 3.409083 3.361757 2.480500 0.000000 10 C 4.286133 1.110576 4.668181 2.736197 0.000000 11 C 3.811202 3.016678 5.389485 4.664450 2.847285 12 H 2.157761 4.992113 4.306692 4.980100 4.654376 13 H 1.088604 5.862774 2.486613 4.305976 5.374727 14 H 4.078272 4.115220 5.930275 5.565473 3.937097 15 S 5.215370 2.448648 5.955403 4.251054 1.843703 16 O 6.458371 2.665909 7.175315 5.262934 2.615327 17 O 4.652182 3.157213 5.969886 4.884107 2.729765 18 H 4.456375 2.680165 5.919668 4.995779 2.933475 19 H 4.838428 1.752727 4.735587 2.423333 1.105043 11 12 13 14 15 11 C 0.000000 12 H 2.752922 0.000000 13 H 4.688807 2.483753 0.000000 14 H 1.108751 2.458842 4.768684 0.000000 15 S 2.708682 5.023830 6.251300 3.581161 0.000000 16 O 3.502818 6.121338 7.509996 4.338765 1.462196 17 O 1.432096 3.826674 5.574123 1.994744 1.686154 18 H 1.106663 3.453999 5.343296 1.803742 3.009851 19 H 3.933705 5.552209 5.907979 5.009039 2.423439 16 17 18 19 16 O 0.000000 17 O 2.580238 0.000000 18 H 3.373622 2.083330 0.000000 19 H 3.039170 3.668581 4.026637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957679 0.6951222 0.5715349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614931298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784255772496E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086738 0.000064379 0.000138311 2 6 0.000096771 0.000021954 -0.000149788 3 6 0.000009119 -0.000038167 -0.000220713 4 6 0.000005781 -0.000031198 -0.000079304 5 6 0.000004610 0.000005915 0.000211204 6 6 0.000083147 0.000063586 0.000327012 7 1 0.000013027 -0.000044259 -0.000056057 8 1 0.000008110 0.000009080 0.000018501 9 1 0.000012277 0.000007273 -0.000025123 10 6 -0.000005292 -0.000171504 -0.000345027 11 6 -0.000049750 -0.000057562 -0.000226893 12 1 -0.000004290 -0.000004052 0.000029621 13 1 -0.000006840 0.000002406 0.000050972 14 1 -0.000003902 -0.000006022 -0.000021073 15 16 -0.000601420 -0.000001803 0.000201824 16 8 0.000288959 0.000350043 0.000650286 17 8 0.000066905 -0.000190097 -0.000424952 18 1 -0.000011982 -0.000001125 -0.000025863 19 1 0.000008029 0.000021154 -0.000052937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650286 RMS 0.000175532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031037893 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.37505 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977526 -1.067796 -0.192995 2 6 0 1.695600 -1.558145 0.064078 3 6 0 0.634008 -0.667772 0.288089 4 6 0 0.871498 0.721269 0.249150 5 6 0 2.158533 1.204423 -0.012931 6 6 0 3.210715 0.311407 -0.230610 7 1 0 -0.989413 -1.037064 1.641792 8 1 0 3.798853 -1.762254 -0.365765 9 1 0 1.521927 -2.632053 0.093571 10 6 0 -0.734811 -1.161893 0.567809 11 6 0 -0.294412 1.651334 0.433313 12 1 0 2.340702 2.277799 -0.052122 13 1 0 4.211322 0.689047 -0.433611 14 1 0 -0.072744 2.699087 0.146311 15 16 0 -1.977232 -0.271046 -0.462548 16 8 0 -3.191314 -0.294981 0.352422 17 8 0 -1.332016 1.285809 -0.483729 18 1 0 -0.689249 1.636517 1.467031 19 1 0 -0.851338 -2.244390 0.378302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425601 1.403539 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422014 2.802145 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804863 2.422828 1.397122 7 H 4.370812 3.157531 2.145783 2.914478 4.203801 8 H 1.089357 2.156409 3.411987 3.887854 3.408271 9 H 2.155874 1.088261 2.164403 3.419362 3.890393 10 C 3.790663 2.513495 1.481913 2.495610 3.782611 11 C 4.300175 3.794369 2.502260 1.502759 2.532944 12 H 3.408577 3.891546 3.421248 2.161507 1.089430 13 H 2.160242 3.409754 3.893454 3.409050 2.157899 14 H 4.858877 4.610621 3.443158 2.194068 2.690349 15 S 5.025645 3.927296 2.745801 3.099431 4.414037 16 O 6.240939 5.055755 3.843983 4.189257 5.567994 17 O 4.918957 4.189824 2.877053 2.389831 3.523096 18 H 4.849148 4.226304 2.907002 2.181019 3.238341 19 H 4.046104 2.656419 2.167975 3.432197 4.594203 6 7 8 9 10 6 C 0.000000 7 H 4.792217 0.000000 8 H 2.159685 5.242488 0.000000 9 H 3.408967 3.353775 2.480309 0.000000 10 C 4.286638 1.110785 4.667559 2.734802 0.000000 11 C 3.810790 3.028354 5.389427 4.664967 2.850663 12 H 2.157656 4.994731 4.306577 4.979787 4.655597 13 H 1.088593 5.859557 2.486686 4.305865 5.375226 14 H 4.077278 4.127417 5.929169 5.564783 3.939944 15 S 5.225691 2.447614 5.966257 4.257668 1.843598 16 O 6.457059 2.657354 7.178518 5.267215 2.613873 17 O 4.652949 3.167169 5.969122 4.881384 2.730134 18 H 4.455067 2.696048 5.920628 4.999638 2.939689 19 H 4.837680 1.753028 4.733959 2.421516 1.105121 11 12 13 14 15 11 C 0.000000 12 H 2.751715 0.000000 13 H 4.688198 2.483724 0.000000 14 H 1.108735 2.457963 4.767577 0.000000 15 S 2.707396 5.030867 6.262653 3.580430 0.000000 16 O 3.490949 6.114414 7.509007 4.328094 1.462444 17 O 1.432199 3.828732 5.575592 1.995011 1.685394 18 H 1.106656 3.449590 5.340949 1.803727 3.003494 19 H 3.935715 5.551989 5.907181 5.009790 2.422551 16 17 18 19 16 O 0.000000 17 O 2.579736 0.000000 18 H 3.351622 2.083653 0.000000 19 H 3.045710 3.665577 4.033986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999503 0.6943275 0.5709826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592167076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785132990223E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074379 0.000058070 0.000128020 2 6 0.000089508 0.000021405 -0.000135105 3 6 0.000007366 -0.000034567 -0.000200962 4 6 0.000005740 -0.000028065 -0.000074424 5 6 -0.000001118 0.000002839 0.000191631 6 6 0.000070906 0.000055945 0.000298558 7 1 0.000012669 -0.000041095 -0.000055789 8 1 0.000006675 0.000008279 0.000017154 9 1 0.000011595 0.000007289 -0.000022703 10 6 -0.000007734 -0.000158522 -0.000316543 11 6 -0.000044913 -0.000051590 -0.000209480 12 1 -0.000004701 -0.000004398 0.000026878 13 1 -0.000008311 0.000001341 0.000046698 14 1 -0.000003505 -0.000005652 -0.000019837 15 16 -0.000547629 0.000000440 0.000200011 16 8 0.000288686 0.000318690 0.000579438 17 8 0.000053482 -0.000173656 -0.000381342 18 1 -0.000010521 -0.000000515 -0.000023843 19 1 0.000007425 0.000023763 -0.000048359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579438 RMS 0.000160052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034687407 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.64431 # 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 2.981171 -1.065714 -0.188211 2 6 0 1.698072 -1.557834 0.059130 3 6 0 0.634173 -0.669263 0.280299 4 6 0 0.870721 0.719982 0.246447 5 6 0 2.159129 1.205024 -0.005776 6 6 0 3.213592 0.313805 -0.219211 7 1 0 -0.986682 -1.054549 1.631259 8 1 0 3.804085 -1.758943 -0.358296 9 1 0 1.525194 -2.632000 0.083758 10 6 0 -0.734176 -1.167684 0.555272 11 6 0 -0.296227 1.649679 0.425376 12 1 0 2.340528 2.278693 -0.040354 13 1 0 4.215263 0.692959 -0.413911 14 1 0 -0.074150 2.696993 0.137134 15 16 0 -1.983801 -0.271023 -0.461026 16 8 0 -3.186500 -0.285969 0.371296 17 8 0 -1.330252 1.281347 -0.494732 18 1 0 -0.694463 1.636609 1.457810 19 1 0 -0.848565 -2.248489 0.354683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425917 1.403693 0.000000 4 C 2.798507 2.430646 1.409645 0.000000 5 C 2.421836 2.801815 2.433162 1.399599 0.000000 6 C 1.399305 2.424315 2.805233 2.422986 1.397039 7 H 4.365140 3.151632 2.144926 2.918323 4.204959 8 H 1.089350 2.156382 3.412265 3.887854 3.408116 9 H 2.155710 1.088268 2.164460 3.419150 3.890070 10 C 3.790378 2.512808 1.482030 2.496868 3.783614 11 C 4.300138 3.794667 2.502835 1.502704 2.532268 12 H 3.408423 3.891219 3.421243 2.161520 1.089434 13 H 2.160291 3.409705 3.893813 3.409218 2.157886 14 H 4.857860 4.609816 3.442948 2.193924 2.689596 15 S 5.035565 3.934797 2.749900 3.103370 4.421520 16 O 6.241892 5.057087 3.840930 4.181933 5.562463 17 O 4.918437 4.187894 2.874808 2.389300 3.524299 18 H 4.849972 4.229066 2.910129 2.181149 3.235945 19 H 4.044820 2.655130 2.167488 3.432125 4.593790 6 7 8 9 10 6 C 0.000000 7 H 4.789460 0.000000 8 H 2.159701 5.235069 0.000000 9 H 3.408848 3.345540 2.480118 0.000000 10 C 4.287132 1.110994 4.666906 2.733368 0.000000 11 C 3.810364 3.040351 5.389379 4.665518 2.854157 12 H 2.157548 4.997511 4.306459 4.979466 4.656833 13 H 1.088583 5.856341 2.486762 4.305752 5.375710 14 H 4.076250 4.139950 5.928029 5.564074 3.942867 15 S 5.235780 2.446593 5.976963 4.264277 1.843482 16 O 6.455200 2.649042 7.181242 5.271300 2.612501 17 O 4.653876 3.177151 5.968534 4.878782 2.730489 18 H 4.453662 2.712528 5.921567 5.003592 2.946220 19 H 4.836923 1.753345 4.732352 2.419756 1.105197 11 12 13 14 15 11 C 0.000000 12 H 2.750461 0.000000 13 H 4.687564 2.483692 0.000000 14 H 1.108723 2.457061 4.766431 0.000000 15 S 2.706051 5.037642 6.273745 3.579620 0.000000 16 O 3.478986 6.106962 7.507393 4.317362 1.462692 17 O 1.432297 3.830898 5.577227 1.995268 1.684671 18 H 1.106655 3.444988 5.338467 1.803715 2.997230 19 H 3.937740 5.551734 5.906371 5.010473 2.421676 16 17 18 19 16 O 0.000000 17 O 2.579175 0.000000 18 H 3.329725 2.083953 0.000000 19 H 3.052491 3.662414 4.041612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038382 0.6935821 0.5704721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581992379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785928013761E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062685 0.000051718 0.000118086 2 6 0.000082529 0.000020832 -0.000120371 3 6 0.000005803 -0.000031118 -0.000181456 4 6 0.000006158 -0.000024925 -0.000069621 5 6 -0.000006035 -0.000000085 0.000171837 6 6 0.000059571 0.000048625 0.000270139 7 1 0.000012336 -0.000037863 -0.000055677 8 1 0.000005273 0.000007493 0.000015878 9 1 0.000010912 0.000007251 -0.000020272 10 6 -0.000010076 -0.000145502 -0.000288087 11 6 -0.000039893 -0.000045797 -0.000191610 12 1 -0.000005021 -0.000004685 0.000024103 13 1 -0.000009671 0.000000330 0.000042427 14 1 -0.000003106 -0.000005292 -0.000018484 15 16 -0.000495587 0.000002744 0.000197257 16 8 0.000285513 0.000286579 0.000509810 17 8 0.000040854 -0.000156831 -0.000338502 18 1 -0.000009080 0.000000008 -0.000021773 19 1 0.000006838 0.000026518 -0.000043683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509810 RMS 0.000144822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039162931 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.91357 # 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 2.984733 -1.063668 -0.183319 2 6 0 1.700521 -1.557522 0.054266 3 6 0 0.634310 -0.670749 0.272480 4 6 0 0.869871 0.718684 0.243648 5 6 0 2.159595 1.205578 0.001315 6 6 0 3.216322 0.316144 -0.207783 7 1 0 -0.983941 -1.072376 1.620448 8 1 0 3.809231 -1.755674 -0.350642 9 1 0 1.528482 -2.631931 0.074089 10 6 0 -0.733557 -1.173521 0.542558 11 6 0 -0.298033 1.648088 0.417336 12 1 0 2.340189 2.279523 -0.028699 13 1 0 4.218998 0.696787 -0.394171 14 1 0 -0.075510 2.694904 0.127675 15 16 0 -1.990283 -0.270956 -0.459428 16 8 0 -3.181286 -0.276986 0.390081 17 8 0 -1.328681 1.276933 -0.505562 18 1 0 -0.699505 1.636941 1.448545 19 1 0 -0.845797 -2.252457 0.330599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426237 1.403848 0.000000 4 C 2.798521 2.430424 1.409555 0.000000 5 C 2.421656 2.801477 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805601 2.423151 1.396955 7 H 4.359360 3.145573 2.144075 2.922343 4.206243 8 H 1.089342 2.156356 3.412545 3.887861 3.407959 9 H 2.155546 1.088276 2.164517 3.418938 3.889740 10 C 3.790072 2.512095 1.482154 2.498153 3.784624 11 C 4.300112 3.794994 2.503449 1.502651 2.531566 12 H 3.408265 3.890884 3.421234 2.161533 1.089438 13 H 2.160341 3.409653 3.894171 3.409390 2.157873 14 H 4.856817 4.608992 3.442737 2.193774 2.688821 15 S 5.045336 3.942229 2.753909 3.107119 4.428761 16 O 6.242391 5.058121 3.837663 4.174288 5.556451 17 O 4.918109 4.186122 2.872656 2.388848 3.525633 18 H 4.850761 4.231872 2.913354 2.181265 3.233420 19 H 4.043550 2.653871 2.167001 3.432019 4.593345 6 7 8 9 10 6 C 0.000000 7 H 4.786713 0.000000 8 H 2.159718 5.227483 0.000000 9 H 3.408725 3.337020 2.479927 0.000000 10 C 4.287616 1.111201 4.666222 2.731893 0.000000 11 C 3.809926 3.052683 5.389342 4.666106 2.857768 12 H 2.157438 5.000475 4.306339 4.979138 4.658085 13 H 1.088572 5.853135 2.486840 4.305637 5.376180 14 H 4.075192 4.152832 5.926858 5.563348 3.945867 15 S 5.245641 2.445584 5.987536 4.270896 1.843356 16 O 6.452800 2.640980 7.183489 5.275180 2.611207 17 O 4.654980 3.187164 5.968153 4.876330 2.730834 18 H 4.452149 2.729625 5.922467 5.007627 2.953078 19 H 4.836153 1.753677 4.730768 2.418057 1.105273 11 12 13 14 15 11 C 0.000000 12 H 2.749158 0.000000 13 H 4.686906 2.483656 0.000000 14 H 1.108713 2.456134 4.765249 0.000000 15 S 2.704654 5.044151 6.284581 3.578739 0.000000 16 O 3.466959 6.099000 7.505164 4.306604 1.462939 17 O 1.432387 3.833170 5.579043 1.995513 1.683985 18 H 1.106661 3.440189 5.335838 1.803705 2.991077 19 H 3.939774 5.551437 5.905547 5.011078 2.420813 16 17 18 19 16 O 0.000000 17 O 2.578563 0.000000 18 H 3.307976 2.084228 0.000000 19 H 3.059498 3.659090 4.049521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074255 0.6928843 0.5700010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582549675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786641732798E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051580 0.000045402 0.000108240 2 6 0.000075755 0.000020248 -0.000105794 3 6 0.000004407 -0.000027821 -0.000162137 4 6 0.000006986 -0.000021764 -0.000064707 5 6 -0.000010171 -0.000002813 0.000152124 6 6 0.000049099 0.000041673 0.000241838 7 1 0.000012024 -0.000034545 -0.000055701 8 1 0.000003900 0.000006725 0.000014628 9 1 0.000010222 0.000007170 -0.000017858 10 6 -0.000012329 -0.000132469 -0.000259537 11 6 -0.000034806 -0.000040223 -0.000173367 12 1 -0.000005250 -0.000004913 0.000021337 13 1 -0.000010918 -0.000000620 0.000038170 14 1 -0.000002718 -0.000004946 -0.000017022 15 16 -0.000445245 0.000004831 0.000193611 16 8 0.000279602 0.000254152 0.000441570 17 8 0.000029281 -0.000139934 -0.000296834 18 1 -0.000007686 0.000000437 -0.000019684 19 1 0.000006267 0.000029409 -0.000038877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445245 RMS 0.000129906 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044735057 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.18283 # 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 2.988215 -1.061660 -0.178302 2 6 0 1.702951 -1.557214 0.049502 3 6 0 0.634420 -0.672231 0.264627 4 6 0 0.868953 0.717377 0.240745 5 6 0 2.159935 1.206082 0.008324 6 6 0 3.218908 0.318422 -0.196333 7 1 0 -0.981191 -1.090562 1.609331 8 1 0 3.814293 -1.752455 -0.342765 9 1 0 1.531790 -2.631848 0.064594 10 6 0 -0.732953 -1.179400 0.529650 11 6 0 -0.299825 1.646564 0.409197 12 1 0 2.339687 2.280290 -0.017189 13 1 0 4.222529 0.700526 -0.374400 14 1 0 -0.076815 2.692826 0.117942 15 16 0 -1.996681 -0.270839 -0.457752 16 8 0 -3.175675 -0.268059 0.408776 17 8 0 -1.327313 1.272582 -0.516208 18 1 0 -0.704355 1.637515 1.439245 19 1 0 -0.843034 -2.256277 0.306017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426560 1.404006 0.000000 4 C 2.798543 2.430203 1.409463 0.000000 5 C 2.421473 2.801131 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805968 2.423322 1.396871 7 H 4.353464 3.139339 2.143229 2.926552 4.207668 8 H 1.089335 2.156329 3.412829 3.887876 3.407801 9 H 2.155380 1.088284 2.164575 3.418726 3.889400 10 C 3.789743 2.511357 1.482284 2.499466 3.785644 11 C 4.300098 3.795350 2.504101 1.502601 2.530838 12 H 3.408104 3.890541 3.421218 2.161547 1.089442 13 H 2.160390 3.409597 3.894527 3.409568 2.157860 14 H 4.855753 4.608154 3.442525 2.193617 2.688024 15 S 5.054965 3.949600 2.757832 3.110679 4.435760 16 O 6.242436 5.058853 3.834183 4.166334 5.549972 17 O 4.917993 4.184528 2.870609 2.388476 3.527103 18 H 4.851503 4.234714 2.916671 2.181366 3.230762 19 H 4.042294 2.652645 2.166514 3.431876 4.592861 6 7 8 9 10 6 C 0.000000 7 H 4.783983 0.000000 8 H 2.159736 5.219717 0.000000 9 H 3.408598 3.328189 2.479736 0.000000 10 C 4.288091 1.111407 4.665506 2.730374 0.000000 11 C 3.809477 3.065362 5.389318 4.666730 2.861500 12 H 2.157324 5.003643 4.306216 4.978803 4.659356 13 H 1.088561 5.849947 2.486921 4.305520 5.376637 14 H 4.074107 4.166073 5.925664 5.562608 3.948943 15 S 5.255277 2.444586 5.997985 4.277536 1.843218 16 O 6.449869 2.633174 7.185256 5.278843 2.609990 17 O 4.656272 3.197213 5.968002 4.874051 2.731172 18 H 4.450519 2.747358 5.923313 5.011733 2.960269 19 H 4.835370 1.754025 4.729212 2.416428 1.105348 11 12 13 14 15 11 C 0.000000 12 H 2.747806 0.000000 13 H 4.686224 2.483615 0.000000 14 H 1.108705 2.455184 4.764033 0.000000 15 S 2.703211 5.050390 6.295161 3.577795 0.000000 16 O 3.454894 6.090546 7.502329 4.295854 1.463184 17 O 1.432469 3.835543 5.581049 1.995742 1.683335 18 H 1.106673 3.435193 5.333052 1.803699 2.985049 19 H 3.941813 5.551091 5.904708 5.011595 2.419961 16 17 18 19 16 O 0.000000 17 O 2.577909 0.000000 18 H 3.286412 2.084478 0.000000 19 H 3.066723 3.655602 4.057715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107057 0.6922331 0.5695673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592356873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787275275782E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041008 0.000039179 0.000098296 2 6 0.000069161 0.000019664 -0.000091563 3 6 0.000003141 -0.000024657 -0.000142983 4 6 0.000008158 -0.000018605 -0.000059539 5 6 -0.000013534 -0.000005308 0.000132731 6 6 0.000039455 0.000035143 0.000213760 7 1 0.000011732 -0.000031128 -0.000055845 8 1 0.000002554 0.000005984 0.000013370 9 1 0.000009524 0.000007049 -0.000015501 10 6 -0.000014488 -0.000119464 -0.000230804 11 6 -0.000029743 -0.000034916 -0.000154842 12 1 -0.000005392 -0.000005085 0.000018613 13 1 -0.000012048 -0.000001504 0.000033942 14 1 -0.000002350 -0.000004619 -0.000015462 15 16 -0.000396577 0.000006485 0.000189106 16 8 0.000271098 0.000221829 0.000374905 17 8 0.000018947 -0.000123239 -0.000256663 18 1 -0.000006360 0.000000775 -0.000017602 19 1 0.000005714 0.000032419 -0.000033920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396577 RMS 0.000115374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051787300 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.45209 # 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 2.991617 -1.059697 -0.173144 2 6 0 1.705361 -1.556909 0.044854 3 6 0 0.634503 -0.673705 0.256741 4 6 0 0.867969 0.716062 0.237731 5 6 0 2.160149 1.206536 0.015237 6 6 0 3.221351 0.320634 -0.184864 7 1 0 -0.978436 -1.109122 1.597886 8 1 0 3.819270 -1.749293 -0.334640 9 1 0 1.535117 -2.631753 0.055301 10 6 0 -0.732365 -1.185317 0.516533 11 6 0 -0.301598 1.645110 0.400965 12 1 0 2.339027 2.280991 -0.005851 13 1 0 4.225855 0.704170 -0.354612 14 1 0 -0.078056 2.690760 0.107939 15 16 0 -2.002995 -0.270666 -0.455999 16 8 0 -3.169671 -0.259211 0.427378 17 8 0 -1.326153 1.268309 -0.526659 18 1 0 -0.709000 1.638333 1.429918 19 1 0 -0.840275 -2.259931 0.280908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426886 1.404166 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800775 2.433357 1.399928 0.000000 6 C 1.399367 2.424080 2.806333 2.423501 1.396786 7 H 4.347449 3.132919 2.142389 2.930960 4.209248 8 H 1.089327 2.156303 3.413117 3.887900 3.407642 9 H 2.155212 1.088293 2.164633 3.418512 3.889053 10 C 3.789390 2.510591 1.482420 2.500808 3.786674 11 C 4.300099 3.795738 2.504793 1.502552 2.530086 12 H 3.407941 3.890190 3.421196 2.161561 1.089447 13 H 2.160440 3.409537 3.894881 3.409752 2.157846 14 H 4.854671 4.607304 3.442312 2.193455 2.687207 15 S 5.064457 3.956915 2.761672 3.114053 4.442517 16 O 6.242025 5.059277 3.830492 4.158084 5.543038 17 O 4.918102 4.183128 2.868677 2.388188 3.528707 18 H 4.852189 4.237583 2.920079 2.181450 3.227970 19 H 4.041055 2.651457 2.166026 3.431690 4.592333 6 7 8 9 10 6 C 0.000000 7 H 4.781277 0.000000 8 H 2.159754 5.211762 0.000000 9 H 3.408468 3.319024 2.479546 0.000000 10 C 4.288557 1.111611 4.664756 2.728807 0.000000 11 C 3.809016 3.078397 5.389308 4.667393 2.865351 12 H 2.157207 5.007035 4.306091 4.978460 4.660646 13 H 1.088550 5.846787 2.487004 4.305401 5.377081 14 H 4.072999 4.179681 5.924450 5.561856 3.952094 15 S 5.264688 2.443598 6.008314 4.284203 1.843070 16 O 6.446412 2.625634 7.186538 5.282275 2.608847 17 O 4.657758 3.207300 5.968097 4.871963 2.731504 18 H 4.448765 2.765740 5.924096 5.015901 2.967796 19 H 4.834570 1.754389 4.727686 2.414878 1.105423 11 12 13 14 15 11 C 0.000000 12 H 2.746405 0.000000 13 H 4.685520 2.483570 0.000000 14 H 1.108701 2.454211 4.762788 0.000000 15 S 2.701729 5.056356 6.305486 3.576795 0.000000 16 O 3.442816 6.081617 7.498895 4.285143 1.463427 17 O 1.432543 3.838009 5.583247 1.995953 1.682721 18 H 1.106692 3.430001 5.330103 1.803696 2.979157 19 H 3.943848 5.550691 5.903851 5.012010 2.419116 16 17 18 19 16 O 0.000000 17 O 2.577220 0.000000 18 H 3.265066 2.084703 0.000000 19 H 3.074154 3.651947 4.066192 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136722 0.6916275 0.5691696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610272356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787830013067E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030960 0.000033122 0.000088112 2 6 0.000062706 0.000019094 -0.000077842 3 6 0.000001991 -0.000021647 -0.000124006 4 6 0.000009632 -0.000015447 -0.000054041 5 6 -0.000016174 -0.000007546 0.000113879 6 6 0.000030622 0.000029047 0.000186014 7 1 0.000011457 -0.000027605 -0.000056090 8 1 0.000001240 0.000005275 0.000012078 9 1 0.000008814 0.000006897 -0.000013225 10 6 -0.000016549 -0.000106546 -0.000201847 11 6 -0.000024788 -0.000029911 -0.000136145 12 1 -0.000005450 -0.000005204 0.000015968 13 1 -0.000013057 -0.000002319 0.000029761 14 1 -0.000002008 -0.000004317 -0.000013814 15 16 -0.000349607 0.000007546 0.000183783 16 8 0.000260172 0.000189990 0.000309997 17 8 0.000009976 -0.000106977 -0.000218229 18 1 -0.000005116 0.000001019 -0.000015552 19 1 0.000005180 0.000035529 -0.000028800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349607 RMS 0.000101304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060895193 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.72135 # 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 2.994938 -1.057781 -0.167837 2 6 0 1.707749 -1.556610 0.040335 3 6 0 0.634561 -0.675169 0.248823 4 6 0 0.866922 0.714741 0.234602 5 6 0 2.160243 1.206941 0.022041 6 6 0 3.223651 0.322778 -0.173385 7 1 0 -0.975678 -1.128063 1.586089 8 1 0 3.824162 -1.746194 -0.326247 9 1 0 1.538460 -2.631648 0.046234 10 6 0 -0.731793 -1.191267 0.503198 11 6 0 -0.303345 1.643731 0.392642 12 1 0 2.338212 2.281628 0.005295 13 1 0 4.228977 0.707715 -0.334819 14 1 0 -0.079229 2.688711 0.097675 15 16 0 -2.009226 -0.270435 -0.454167 16 8 0 -3.163278 -0.250464 0.445883 17 8 0 -1.325204 1.264123 -0.536909 18 1 0 -0.713430 1.639396 1.420570 19 1 0 -0.837521 -2.263400 0.255251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427216 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800410 2.433408 1.400043 0.000000 6 C 1.399387 2.423992 2.806697 2.423687 1.396700 7 H 4.341311 3.126305 2.141556 2.935578 4.210996 8 H 1.089320 2.156277 3.413408 3.887932 3.407482 9 H 2.155043 1.088302 2.164691 3.418299 3.888697 10 C 3.789015 2.509797 1.482561 2.502180 3.787715 11 C 4.300114 3.796156 2.505524 1.502506 2.529308 12 H 3.407774 3.889831 3.421167 2.161576 1.089453 13 H 2.160489 3.409472 3.895233 3.409942 2.157832 14 H 4.853576 4.606444 3.442097 2.193287 2.686373 15 S 5.073811 3.964174 2.765432 3.117243 4.449032 16 O 6.241156 5.059386 3.826589 4.149550 5.535661 17 O 4.918443 4.181931 2.866864 2.387984 3.530444 18 H 4.852813 4.240472 2.923574 2.181518 3.225042 19 H 4.039834 2.650309 2.165536 3.431454 4.591758 6 7 8 9 10 6 C 0.000000 7 H 4.778603 0.000000 8 H 2.159774 5.203612 0.000000 9 H 3.408333 3.309503 2.479356 0.000000 10 C 4.289014 1.111813 4.663974 2.727189 0.000000 11 C 3.808544 3.091794 5.389314 4.668095 2.869322 12 H 2.157087 5.010666 4.305963 4.978109 4.661957 13 H 1.088539 5.843664 2.487090 4.305280 5.377514 14 H 4.071870 4.193657 5.923221 5.561095 3.955315 15 S 5.273874 2.442620 6.018525 4.290898 1.842909 16 O 6.442434 2.618367 7.187329 5.285460 2.607779 17 O 4.659439 3.217429 5.968447 4.870078 2.731831 18 H 4.446885 2.784780 5.924806 5.020122 2.975662 19 H 4.833753 1.754767 4.726196 2.413416 1.105498 11 12 13 14 15 11 C 0.000000 12 H 2.744955 0.000000 13 H 4.684792 2.483521 0.000000 14 H 1.108700 2.453216 4.761516 0.000000 15 S 2.700212 5.062050 6.315552 3.575746 0.000000 16 O 3.430746 6.072231 7.494867 4.274500 1.463668 17 O 1.432607 3.840562 5.585639 1.996146 1.682142 18 H 1.106718 3.424615 5.326989 1.803697 2.973412 19 H 3.945871 5.550229 5.902975 5.012309 2.418280 16 17 18 19 16 O 0.000000 17 O 2.576503 0.000000 18 H 3.243969 2.084903 0.000000 19 H 3.081785 3.648120 4.074946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163189 0.6910672 0.5688071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635460548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788307553949E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021446 0.000027297 0.000077609 2 6 0.000056378 0.000018545 -0.000064774 3 6 0.000000943 -0.000018807 -0.000105244 4 6 0.000011357 -0.000012304 -0.000048183 5 6 -0.000018135 -0.000009512 0.000095744 6 6 0.000022589 0.000023402 0.000158719 7 1 0.000011202 -0.000023973 -0.000056420 8 1 -0.000000038 0.000004603 0.000010737 9 1 0.000008096 0.000006719 -0.000011052 10 6 -0.000018507 -0.000093781 -0.000172671 11 6 -0.000020006 -0.000025247 -0.000117384 12 1 -0.000005431 -0.000005274 0.000013425 13 1 -0.000013944 -0.000003061 0.000025645 14 1 -0.000001700 -0.000004042 -0.000012093 15 16 -0.000304385 0.000007906 0.000177687 16 8 0.000246996 0.000158979 0.000247029 17 8 0.000002436 -0.000091339 -0.000181714 18 1 -0.000003963 0.000001170 -0.000013551 19 1 0.000004665 0.000038719 -0.000023509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304385 RMS 0.000087793 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072947715 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 13.99061 # 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 2.998175 -1.055917 -0.162373 2 6 0 1.710113 -1.556317 0.035956 3 6 0 0.634592 -0.676621 0.240875 4 6 0 0.865815 0.713418 0.231356 5 6 0 2.160217 1.207295 0.028729 6 6 0 3.225808 0.324852 -0.161901 7 1 0 -0.972920 -1.147392 1.573921 8 1 0 3.828961 -1.743163 -0.317573 9 1 0 1.541814 -2.631536 0.037412 10 6 0 -0.731238 -1.197245 0.489634 11 6 0 -0.305065 1.642430 0.384235 12 1 0 2.337248 2.282203 0.016232 13 1 0 4.231894 0.711159 -0.315038 14 1 0 -0.080328 2.686680 0.087156 15 16 0 -2.015373 -0.270144 -0.452256 16 8 0 -3.156497 -0.241838 0.464288 17 8 0 -1.324467 1.260036 -0.546955 18 1 0 -0.717639 1.640706 1.411209 19 1 0 -0.834771 -2.266664 0.229029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427549 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807058 2.423881 1.396613 7 H 4.335052 3.119490 2.140731 2.940414 4.212923 8 H 1.089312 2.156250 3.413704 3.887975 3.407321 9 H 2.154873 1.088312 2.164749 3.418085 3.888332 10 C 3.788615 2.508974 1.482708 2.503581 3.788768 11 C 4.300145 3.796606 2.506293 1.502463 2.528506 12 H 3.407604 3.889463 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895582 3.410138 2.157817 14 H 4.852471 4.605575 3.441880 2.193113 2.685523 15 S 5.083024 3.971378 2.769110 3.120251 4.455303 16 O 6.239825 5.059171 3.822474 4.140745 5.527852 17 O 4.919021 4.180945 2.865175 2.387864 3.532310 18 H 4.853371 4.243378 2.927152 2.181569 3.221980 19 H 4.038636 2.649208 2.165042 3.431164 4.591130 6 7 8 9 10 6 C 0.000000 7 H 4.775971 0.000000 8 H 2.159796 5.195263 0.000000 9 H 3.408195 3.299610 2.479166 0.000000 10 C 4.289463 1.112013 4.663157 2.725520 0.000000 11 C 3.808062 3.105558 5.389337 4.668836 2.873410 12 H 2.156963 5.014551 4.305834 4.977750 4.663290 13 H 1.088529 5.840588 2.487179 4.305156 5.377935 14 H 4.070724 4.208004 5.921981 5.560327 3.958604 15 S 5.282831 2.441652 6.028613 4.297619 1.842736 16 O 6.437940 2.611383 7.187623 5.288384 2.606785 17 O 4.661313 3.227600 5.969057 4.868406 2.732154 18 H 4.444876 2.804484 5.925440 5.024390 2.983865 19 H 4.832917 1.755161 4.724747 2.412054 1.105573 11 12 13 14 15 11 C 0.000000 12 H 2.743456 0.000000 13 H 4.684042 2.483466 0.000000 14 H 1.108702 2.452204 4.760221 0.000000 15 S 2.698668 5.067471 6.325357 3.574657 0.000000 16 O 3.418705 6.062406 7.490253 4.263949 1.463905 17 O 1.432661 3.843196 5.588220 1.996319 1.681597 18 H 1.106750 3.419037 5.323708 1.803703 2.967821 19 H 3.947872 5.549701 5.902080 5.012478 2.417450 16 17 18 19 16 O 0.000000 17 O 2.575766 0.000000 18 H 3.223144 2.085078 0.000000 19 H 3.089608 3.644114 4.083970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186402 0.6905521 0.5684792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667351671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788709739708E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012473 0.000021750 0.000066760 2 6 0.000050197 0.000018022 -0.000052476 3 6 -0.000000014 -0.000016144 -0.000086750 4 6 0.000013280 -0.000009202 -0.000041951 5 6 -0.000019454 -0.000011200 0.000078453 6 6 0.000015352 0.000018222 0.000131986 7 1 0.000010970 -0.000020230 -0.000056822 8 1 -0.000001273 0.000003973 0.000009331 9 1 0.000007371 0.000006520 -0.000009007 10 6 -0.000020372 -0.000081230 -0.000143335 11 6 -0.000015457 -0.000020960 -0.000098681 12 1 -0.000005341 -0.000005302 0.000010995 13 1 -0.000014707 -0.000003731 0.000021637 14 1 -0.000001430 -0.000003797 -0.000010310 15 16 -0.000260915 0.000007550 0.000170858 16 8 0.000231733 0.000129083 0.000186208 17 8 -0.000003677 -0.000076515 -0.000147236 18 1 -0.000002904 0.000001227 -0.000011616 19 1 0.000004169 0.000041964 -0.000018044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260915 RMS 0.000074963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089403644 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 14.25987 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 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 2.765802 -1.139834 -0.433607 2 6 0 1.613946 -1.555153 0.141647 3 6 0 0.631978 -0.606540 0.667719 4 6 0 0.934261 0.819794 0.535283 5 6 0 2.180856 1.198834 -0.125857 6 6 0 3.058462 0.273079 -0.575723 7 1 0 -1.201665 -0.464384 1.803956 8 1 0 3.505334 -1.848262 -0.807184 9 1 0 1.384570 -2.614253 0.252868 10 6 0 -0.573473 -1.047122 1.138332 11 6 0 0.021160 1.772439 0.884771 12 1 0 2.378250 2.266376 -0.230852 13 1 0 3.995362 0.552524 -1.052505 14 1 0 0.134976 2.813693 0.607916 15 16 0 -1.942492 -0.165596 -0.591642 16 8 0 -3.208359 -0.653121 -0.150327 17 8 0 -1.424278 1.184698 -0.548419 18 1 0 -0.820865 1.596035 1.544010 19 1 0 -0.834572 -2.097388 1.157781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352842 0.000000 3 C 2.459782 1.463175 0.000000 4 C 2.851918 2.501459 1.464016 0.000000 5 C 2.430276 2.824428 2.507621 1.461088 0.000000 6 C 1.449887 2.437967 2.864909 2.458753 1.352625 7 H 4.604750 3.446842 2.161826 2.796573 4.234610 8 H 1.090108 2.136244 3.460258 3.940959 3.391644 9 H 2.133767 1.089346 2.183897 3.474941 3.913711 10 C 3.691930 2.456884 1.367004 2.474329 3.772111 11 C 4.213374 3.763253 2.465715 1.365074 2.452484 12 H 3.434177 3.914971 3.480020 2.182811 1.090703 13 H 2.181497 3.396976 3.951576 3.458735 2.137482 14 H 4.861728 4.635902 3.456672 2.149364 2.707733 15 S 4.810629 3.888037 2.899709 3.242940 4.368137 16 O 6.000645 4.914625 3.926774 4.449813 5.698594 17 O 4.793058 4.148950 2.985919 2.621120 3.629841 18 H 4.925458 4.221957 2.780284 2.168075 3.457825 19 H 4.051188 2.705880 2.147919 3.467885 4.648184 6 7 8 9 10 6 C 0.000000 7 H 4.935120 0.000000 8 H 2.180220 5.557788 0.000000 9 H 3.438774 3.703569 2.491604 0.000000 10 C 4.227513 1.085018 4.589501 2.659676 0.000000 11 C 3.688676 2.709903 5.302043 4.636944 2.892715 12 H 2.134211 4.940980 4.304965 5.004190 4.643985 13 H 1.087746 6.016857 2.462536 4.306821 5.313463 14 H 4.050000 3.736697 5.924158 5.581231 3.960951 15 S 5.020182 2.525270 5.705841 4.216451 2.375733 16 O 6.349162 2.807431 6.850802 5.010349 2.959477 17 O 4.574577 2.881440 5.793693 4.792047 2.924041 18 H 4.614398 2.111376 6.008935 4.925192 2.685527 19 H 4.876460 1.794158 4.770527 2.451654 1.082410 11 12 13 14 15 11 C 0.000000 12 H 2.654141 0.000000 13 H 4.586449 2.495487 0.000000 14 H 1.083427 2.456699 4.772051 0.000000 15 S 3.129169 4.971264 5.998850 3.825046 0.000000 16 O 4.169480 6.303979 7.359423 4.875615 1.426485 17 O 2.118670 3.966118 5.479621 2.534168 1.446965 18 H 1.083845 3.719386 5.570176 1.809031 2.987038 19 H 3.972703 5.594011 5.935963 5.035980 2.831923 16 17 18 19 16 O 0.000000 17 O 2.592104 0.000000 18 H 3.691830 2.216205 0.000000 19 H 3.071144 3.745793 3.713588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9972633 0.6882047 0.5905300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9613922991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= -0.008556 0.007193 0.006250 Rot= 0.999979 0.005713 -0.002459 0.001788 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387267488520E-02 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074655 0.000006656 -0.000122853 2 6 -0.000052749 -0.000054346 -0.000017988 3 6 0.000375378 0.000069366 0.000139445 4 6 0.000479976 -0.000065547 0.000217552 5 6 0.000126846 0.000082034 0.000056526 6 6 0.000090104 -0.000126910 -0.000125068 7 1 0.000080752 -0.000061311 -0.000021045 8 1 -0.000001446 -0.000001237 -0.000015340 9 1 0.000000966 -0.000007077 -0.000015993 10 6 0.000580400 -0.000327716 0.001379651 11 6 0.000927511 0.000621482 0.001404216 12 1 0.000022292 0.000002141 -0.000012188 13 1 -0.000001198 -0.000012008 -0.000024825 14 1 0.000206024 0.000048832 0.000265917 15 16 -0.001734685 0.000033664 -0.001565945 16 8 -0.000161386 -0.000417829 -0.000116007 17 8 -0.001265703 0.000151687 -0.001505787 18 1 0.000164706 0.000090564 -0.000075201 19 1 0.000087558 -0.000032446 0.000154932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734685 RMS 0.000527768 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 = 0.000002953 at pt 20 Maximum DWI gradient std dev = 0.066428101 at pt 21 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.26919 # 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 2.765656 -1.140933 -0.434685 2 6 0 1.614803 -1.555873 0.140583 3 6 0 0.632753 -0.607346 0.670800 4 6 0 0.936512 0.822376 0.538786 5 6 0 2.183921 1.199118 -0.125942 6 6 0 3.059082 0.273141 -0.576960 7 1 0 -1.201332 -0.462010 1.803413 8 1 0 3.505126 -1.848768 -0.809360 9 1 0 1.384585 -2.614936 0.251084 10 6 0 -0.563191 -1.050400 1.153112 11 6 0 0.036399 1.777570 0.899998 12 1 0 2.381436 2.266619 -0.231567 13 1 0 3.995485 0.551068 -1.055758 14 1 0 0.157507 2.820968 0.635541 15 16 0 -1.949329 -0.164017 -0.598227 16 8 0 -3.209804 -0.656835 -0.151376 17 8 0 -1.436169 1.183163 -0.561015 18 1 0 -0.819741 1.599171 1.539380 19 1 0 -0.825383 -2.100177 1.174275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351877 0.000000 3 C 2.460912 1.464669 0.000000 4 C 2.854470 2.504939 1.467585 0.000000 5 C 2.430962 2.825758 2.510823 1.462815 0.000000 6 C 1.451188 2.438463 2.866921 2.460051 1.351575 7 H 4.605107 3.448501 2.160510 2.796302 4.235764 8 H 1.090058 2.135767 3.461579 3.943386 3.391496 9 H 2.133148 1.089415 2.184451 3.478313 3.915111 10 C 3.689244 2.454460 1.363526 2.476650 3.773982 11 C 4.212824 3.765623 2.469007 1.361276 2.449288 12 H 3.435156 3.916334 3.483079 2.183366 1.090747 13 H 2.181990 3.396775 3.953592 3.460274 2.136887 14 H 4.862560 4.639551 3.461277 2.147225 2.704923 15 S 4.817904 3.896940 2.911035 3.254820 4.377779 16 O 6.001728 4.916335 3.929844 4.456044 5.704164 17 O 4.803407 4.159687 3.000622 2.639951 3.646176 18 H 4.925462 4.223499 2.780807 2.165415 3.457648 19 H 4.050242 2.705419 2.146670 3.471230 4.651003 6 7 8 9 10 6 C 0.000000 7 H 4.935357 0.000000 8 H 2.180702 5.558816 0.000000 9 H 3.439562 3.705642 2.491637 0.000000 10 C 4.226792 1.084582 4.586926 2.656173 0.000000 11 C 3.685285 2.713642 5.301349 4.640345 2.901894 12 H 2.133649 4.941941 4.304989 5.005621 4.646588 13 H 1.087815 6.017316 2.461783 4.306764 5.312752 14 H 4.047310 3.740095 5.924586 5.585926 3.971747 15 S 5.027499 2.533017 5.712621 4.224135 2.402965 16 O 6.351765 2.809470 6.851565 5.010443 2.976767 17 O 4.586467 2.890028 5.802644 4.800178 2.947733 18 H 4.613298 2.112769 6.009105 4.927216 2.689842 19 H 4.877349 1.794644 4.769835 2.449738 1.082231 11 12 13 14 15 11 C 0.000000 12 H 2.649303 0.000000 13 H 4.582974 2.495508 0.000000 14 H 1.083182 2.450518 4.768963 0.000000 15 S 3.155560 4.979755 6.005122 3.856304 0.000000 16 O 4.191605 6.309912 7.361598 4.904400 1.425252 17 O 2.157854 3.982025 5.490644 2.579526 1.442087 18 H 1.083334 3.718773 5.569530 1.806855 2.992351 19 H 3.981811 5.597231 5.936574 5.047175 2.855475 16 17 18 19 16 O 0.000000 17 O 2.588278 0.000000 18 H 3.696028 2.228161 0.000000 19 H 3.086431 3.763591 3.717326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828163 0.6853034 0.5889761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5788560541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000381 0.000091 0.000334 Rot= 1.000000 -0.000049 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423031115747E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044028 -0.000073424 -0.000187520 2 6 0.000023146 -0.000080194 -0.000084045 3 6 0.000355365 0.000026035 0.000338697 4 6 0.000536114 0.000119167 0.000423090 5 6 0.000333150 0.000067165 0.000062864 6 6 0.000119585 -0.000100292 -0.000189506 7 1 0.000065823 -0.000028565 -0.000001017 8 1 -0.000004228 -0.000005102 -0.000028184 9 1 -0.000000478 -0.000007801 -0.000022950 10 6 0.001164054 -0.000418090 0.002062469 11 6 0.001749272 0.000804540 0.002085064 12 1 0.000038660 0.000001829 -0.000009322 13 1 -0.000001139 -0.000018466 -0.000039143 14 1 0.000285752 0.000048131 0.000369400 15 16 -0.002651010 0.000335814 -0.002447763 16 8 -0.000260945 -0.000715025 -0.000192270 17 8 -0.002053398 -0.000004813 -0.002302006 18 1 0.000130650 0.000087551 -0.000062813 19 1 0.000125599 -0.000038461 0.000224956 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651010 RMS 0.000820655 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038705354 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53835 # 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 2.765543 -1.141990 -0.435985 2 6 0 1.615614 -1.556456 0.139614 3 6 0 0.633947 -0.607870 0.673946 4 6 0 0.939205 0.824699 0.542410 5 6 0 2.187159 1.199311 -0.125715 6 6 0 3.059825 0.273000 -0.578302 7 1 0 -1.199943 -0.459751 1.804286 8 1 0 3.504645 -1.849417 -0.812015 9 1 0 1.384431 -2.615460 0.249223 10 6 0 -0.553074 -1.053147 1.167980 11 6 0 0.051111 1.782400 0.914998 12 1 0 2.384952 2.266739 -0.231935 13 1 0 3.995576 0.549535 -1.059315 14 1 0 0.180511 2.827859 0.663833 15 16 0 -1.956482 -0.162524 -0.605009 16 8 0 -3.211376 -0.661013 -0.152437 17 8 0 -1.447843 1.182154 -0.573571 18 1 0 -0.817477 1.602672 1.536281 19 1 0 -0.815507 -2.102637 1.191979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351086 0.000000 3 C 2.461896 1.465945 0.000000 4 C 2.856682 2.507922 1.470625 0.000000 5 C 2.431561 2.826891 2.513529 1.464279 0.000000 6 C 1.452258 2.438864 2.868612 2.461177 1.350716 7 H 4.605361 3.449820 2.159343 2.796087 4.236727 8 H 1.090010 2.135383 3.462719 3.945484 3.391389 9 H 2.132626 1.089473 2.184957 3.481219 3.916303 10 C 3.686979 2.452359 1.360647 2.478819 3.775724 11 C 4.212524 3.767870 2.472083 1.358206 2.446585 12 H 3.435974 3.917492 3.485686 2.183866 1.090783 13 H 2.182379 3.396593 3.955291 3.461595 2.136396 14 H 4.863300 4.642902 3.465536 2.145462 2.702256 15 S 4.825499 3.906070 2.923077 3.267443 4.387946 16 O 6.002940 4.918022 3.933477 4.462900 5.710139 17 O 4.813855 4.170538 3.015681 2.659170 3.662528 18 H 4.925549 4.225009 2.781501 2.163089 3.457277 19 H 4.049325 2.704836 2.145601 3.474227 4.653513 6 7 8 9 10 6 C 0.000000 7 H 4.935511 0.000000 8 H 2.181087 5.559618 0.000000 9 H 3.440195 3.707330 2.491657 0.000000 10 C 4.226252 1.084179 4.584704 2.653085 0.000000 11 C 3.682471 2.717206 5.300902 4.643509 2.910217 12 H 2.133171 4.942814 4.304990 5.006837 4.649021 13 H 1.087877 6.017665 2.461126 4.306686 5.312217 14 H 4.044830 3.743617 5.924939 5.590264 3.981773 15 S 5.035248 2.542714 5.719472 4.231821 2.430279 16 O 6.354659 2.813385 6.852173 5.010253 2.993967 17 O 4.598440 2.900260 5.811576 4.808393 2.971563 18 H 4.612261 2.114639 6.009339 4.929255 2.694240 19 H 4.878088 1.794933 4.769049 2.447755 1.082070 11 12 13 14 15 11 C 0.000000 12 H 2.645157 0.000000 13 H 4.580030 2.495487 0.000000 14 H 1.082965 2.444753 4.765996 0.000000 15 S 3.181756 4.988842 6.011690 3.888327 0.000000 16 O 4.213490 6.316402 7.363966 4.933905 1.424103 17 O 2.196131 3.997919 5.501542 2.625081 1.438006 18 H 1.082930 3.717946 5.568814 1.805056 2.999729 19 H 3.990145 5.600171 5.937075 5.057744 2.880109 16 17 18 19 16 O 0.000000 17 O 2.585472 0.000000 18 H 3.702269 2.241801 0.000000 19 H 3.102567 3.782442 3.721272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683955 0.6823008 0.5873764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1887979127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470738429777E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-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 0.000031200 -0.000112553 -0.000254220 2 6 0.000059428 -0.000075222 -0.000106288 3 6 0.000397228 0.000033924 0.000457015 4 6 0.000627836 0.000191592 0.000556917 5 6 0.000471993 0.000047965 0.000109695 6 6 0.000154319 -0.000113472 -0.000239305 7 1 0.000072242 -0.000012400 0.000022758 8 1 -0.000009083 -0.000008883 -0.000040670 9 1 -0.000002981 -0.000006188 -0.000027078 10 6 0.001457275 -0.000391592 0.002443878 11 6 0.002117435 0.000856746 0.002421047 12 1 0.000051392 0.000000175 -0.000003848 13 1 -0.000001345 -0.000022806 -0.000050634 14 1 0.000329492 0.000044296 0.000427611 15 16 -0.003262218 0.000467500 -0.002991493 16 8 -0.000340948 -0.000963258 -0.000237560 17 8 -0.002434144 0.000010148 -0.002718868 18 1 0.000128703 0.000088782 -0.000041848 19 1 0.000152174 -0.000034753 0.000272891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003262218 RMS 0.000986998 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021709850 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80755 # 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 2.765436 -1.143029 -0.437557 2 6 0 1.616397 -1.556893 0.138746 3 6 0 0.635573 -0.608107 0.677221 4 6 0 0.942382 0.826799 0.546215 5 6 0 2.190646 1.199403 -0.125132 6 6 0 3.060712 0.272655 -0.579762 7 1 0 -1.197491 -0.457381 1.806525 8 1 0 3.503829 -1.850238 -0.815251 9 1 0 1.384108 -2.615810 0.247332 10 6 0 -0.543098 -1.055250 1.182909 11 6 0 0.065279 1.786844 0.929711 12 1 0 2.388906 2.266725 -0.231830 13 1 0 3.995662 0.547900 -1.063191 14 1 0 0.203529 2.834194 0.692300 15 16 0 -1.963985 -0.161066 -0.611984 16 8 0 -3.213065 -0.665730 -0.153546 17 8 0 -1.459318 1.181622 -0.586039 18 1 0 -0.814087 1.606329 1.534770 19 1 0 -0.805123 -2.104592 1.210711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350444 0.000000 3 C 2.462760 1.467026 0.000000 4 C 2.858594 2.510441 1.473177 0.000000 5 C 2.432074 2.827820 2.515774 1.465505 0.000000 6 C 1.453125 2.439170 2.870026 2.462158 1.350024 7 H 4.605520 3.450852 2.158280 2.795811 4.237418 8 H 1.089964 2.135079 3.463706 3.947294 3.391316 9 H 2.132188 1.089520 2.185402 3.483678 3.917281 10 C 3.685107 2.450580 1.358280 2.480754 3.777273 11 C 4.212413 3.769903 2.474829 1.355752 2.444374 12 H 3.436644 3.918437 3.487866 2.184301 1.090810 13 H 2.182685 3.396426 3.956714 3.462729 2.135999 14 H 4.863975 4.645887 3.469341 2.144033 2.699884 15 S 4.833436 3.915490 2.935915 3.280895 4.398735 16 O 6.004244 4.919685 3.937703 4.470463 5.716609 17 O 4.824375 4.181482 3.031092 2.678817 3.678993 18 H 4.925651 4.226359 2.782200 2.161040 3.456774 19 H 4.048492 2.704227 2.144687 3.476835 4.655695 6 7 8 9 10 6 C 0.000000 7 H 4.935547 0.000000 8 H 2.181395 5.560232 0.000000 9 H 3.440686 3.708714 2.491666 0.000000 10 C 4.225848 1.083778 4.582824 2.650430 0.000000 11 C 3.680203 2.720283 5.300650 4.646323 2.917487 12 H 2.132767 4.943470 4.304976 5.007831 4.651199 13 H 1.087931 6.017865 2.460577 4.306593 5.311817 14 H 4.042663 3.746841 5.925251 5.594132 3.990729 15 S 5.043485 2.554311 5.726396 4.239566 2.457667 16 O 6.357870 2.819189 6.852560 5.009742 3.011073 17 O 4.610524 2.911915 5.820442 4.816645 2.995368 18 H 4.611291 2.116542 6.009564 4.931128 2.698378 19 H 4.878707 1.795064 4.768258 2.445849 1.081919 11 12 13 14 15 11 C 0.000000 12 H 2.641724 0.000000 13 H 4.577614 2.495433 0.000000 14 H 1.082783 2.439654 4.763315 0.000000 15 S 3.207662 4.998635 6.018606 3.920569 0.000000 16 O 4.235104 6.323567 7.366552 4.963671 1.423043 17 O 2.233425 4.013943 5.512357 2.670244 1.434634 18 H 1.082575 3.717010 5.568066 1.803593 3.009071 19 H 3.997479 5.602782 5.937498 5.067320 2.905593 16 17 18 19 16 O 0.000000 17 O 2.583677 0.000000 18 H 3.710493 2.257107 0.000000 19 H 3.119247 3.802037 3.725055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540857 0.6791915 0.5857311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7931438612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524349175561E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017023 -0.000134793 -0.000313957 2 6 0.000078475 -0.000057177 -0.000107670 3 6 0.000442270 0.000057057 0.000535747 4 6 0.000703990 0.000221151 0.000642846 5 6 0.000571503 0.000025155 0.000166761 6 6 0.000182646 -0.000132280 -0.000271671 7 1 0.000079412 0.000001486 0.000045902 8 1 -0.000014935 -0.000012131 -0.000051901 9 1 -0.000005774 -0.000003600 -0.000028454 10 6 0.001585973 -0.000300542 0.002595123 11 6 0.002243202 0.000824119 0.002522305 12 1 0.000061520 -0.000001781 0.000004175 13 1 -0.000001290 -0.000025627 -0.000057923 14 1 0.000341470 0.000033679 0.000445327 15 16 -0.003614166 0.000539522 -0.003266977 16 8 -0.000384863 -0.001148971 -0.000266982 17 8 -0.002579816 0.000055021 -0.002875283 18 1 0.000127662 0.000085457 -0.000015146 19 1 0.000165696 -0.000025743 0.000297781 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614166 RMS 0.001063290 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015042065 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.07677 # 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 2.765294 -1.144068 -0.439420 2 6 0 1.617156 -1.557195 0.137980 3 6 0 0.637606 -0.608079 0.680679 4 6 0 0.946031 0.828726 0.550230 5 6 0 2.194422 1.199402 -0.124191 6 6 0 3.061741 0.272128 -0.581332 7 1 0 -1.194108 -0.454750 1.809936 8 1 0 3.502638 -1.851231 -0.819118 9 1 0 1.383618 -2.615992 0.245458 10 6 0 -0.533256 -1.056679 1.197815 11 6 0 0.078964 1.790889 0.944113 12 1 0 2.393358 2.266591 -0.231169 13 1 0 3.995771 0.546148 -1.067333 14 1 0 0.226177 2.839877 0.720454 15 16 0 -1.971816 -0.159611 -0.619118 16 8 0 -3.214827 -0.670979 -0.154718 17 8 0 -1.470655 1.181460 -0.598391 18 1 0 -0.809689 1.609982 1.534764 19 1 0 -0.794443 -2.105955 1.230141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349920 0.000000 3 C 2.463526 1.467944 0.000000 4 C 2.860252 2.512564 1.475315 0.000000 5 C 2.432512 2.828567 2.517633 1.466535 0.000000 6 C 1.453833 2.439396 2.871213 2.463019 1.349465 7 H 4.605608 3.451670 2.157292 2.795419 4.237830 8 H 1.089920 2.134838 3.464567 3.948863 3.391270 9 H 2.131817 1.089560 2.185786 3.485749 3.918069 10 C 3.683559 2.449089 1.356314 2.482420 3.778601 11 C 4.212424 3.771678 2.477202 1.353776 2.442600 12 H 3.437193 3.919196 3.489679 2.184672 1.090831 13 H 2.182929 3.396268 3.957911 3.463708 2.135677 14 H 4.864591 4.648477 3.472645 2.142870 2.697883 15 S 4.841659 3.925196 2.949522 3.295151 4.410148 16 O 6.005558 4.921292 3.942473 4.478707 5.723568 17 O 4.834938 4.192500 3.046840 2.698911 3.695670 18 H 4.925718 4.227481 2.782790 2.159218 3.456211 19 H 4.047764 2.703658 2.143900 3.479064 4.657565 6 7 8 9 10 6 C 0.000000 7 H 4.935460 0.000000 8 H 2.181647 5.560711 0.000000 9 H 3.441062 3.709882 2.491671 0.000000 10 C 4.225528 1.083391 4.581241 2.648178 0.000000 11 C 3.678394 2.722730 5.300526 4.648746 2.923666 12 H 2.132424 4.943857 4.304955 5.008628 4.653083 13 H 1.087978 6.017916 2.460125 4.306494 5.311500 14 H 4.040842 3.749500 5.925535 5.597481 3.998470 15 S 5.052180 2.567536 5.733343 4.247380 2.485042 16 O 6.361349 2.826646 6.852646 5.008884 3.028025 17 O 4.622747 2.924671 5.829200 4.824893 3.018996 18 H 4.610389 2.118163 6.009735 4.932723 2.702042 19 H 4.879228 1.795096 4.767521 2.444114 1.081778 11 12 13 14 15 11 C 0.000000 12 H 2.638940 0.000000 13 H 4.575662 2.495360 0.000000 14 H 1.082622 2.435347 4.761010 0.000000 15 S 3.233240 5.009162 6.025869 3.952538 0.000000 16 O 4.256441 6.331422 7.369328 4.993251 1.422056 17 O 2.269811 4.030255 5.523165 2.714579 1.431804 18 H 1.082266 3.716069 5.567324 1.802433 3.020133 19 H 4.003754 5.605057 5.937861 5.075697 2.931590 16 17 18 19 16 O 0.000000 17 O 2.582734 0.000000 18 H 3.720460 2.273951 0.000000 19 H 3.136120 3.822027 3.728433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399697 0.6759888 0.5840473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3948334198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579899411139E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000518 -0.000146678 -0.000365166 2 6 0.000086516 -0.000035557 -0.000096684 3 6 0.000483608 0.000084710 0.000588115 4 6 0.000762979 0.000226586 0.000694744 5 6 0.000641612 0.000003831 0.000223352 6 6 0.000203865 -0.000150576 -0.000289299 7 1 0.000085427 0.000013446 0.000064534 8 1 -0.000021141 -0.000014650 -0.000061625 9 1 -0.000008353 -0.000000850 -0.000027749 10 6 0.001606650 -0.000182686 0.002592773 11 6 0.002223174 0.000747490 0.002478014 12 1 0.000069616 -0.000003604 0.000013334 13 1 -0.000000859 -0.000027427 -0.000061540 14 1 0.000331756 0.000021989 0.000434313 15 16 -0.003775011 0.000574162 -0.003351882 16 8 -0.000398379 -0.001277329 -0.000286446 17 8 -0.002586094 0.000102603 -0.002864094 18 1 0.000126705 0.000078762 0.000011201 19 1 0.000168448 -0.000014222 0.000304105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775011 RMS 0.001080309 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011738049 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.34599 # 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 2.765079 -1.145123 -0.441593 2 6 0 1.617896 -1.557377 0.137323 3 6 0 0.640035 -0.607808 0.684366 4 6 0 0.950150 0.830521 0.554479 5 6 0 2.198518 1.199315 -0.122891 6 6 0 3.062908 0.271431 -0.582998 7 1 0 -1.189905 -0.451752 1.814344 8 1 0 3.501027 -1.852393 -0.823668 9 1 0 1.382968 -2.616017 0.243645 10 6 0 -0.523549 -1.057425 1.212620 11 6 0 0.092216 1.794545 0.958180 12 1 0 2.398366 2.266347 -0.229883 13 1 0 3.995932 0.544263 -1.071684 14 1 0 0.248160 2.844882 0.747874 15 16 0 -1.979950 -0.158138 -0.626376 16 8 0 -3.216627 -0.676747 -0.155969 17 8 0 -1.481922 1.181595 -0.610597 18 1 0 -0.804375 1.613514 1.536174 19 1 0 -0.783672 -2.106663 1.249949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349490 0.000000 3 C 2.464205 1.468724 0.000000 4 C 2.861694 2.514350 1.477102 0.000000 5 C 2.432890 2.829166 2.519172 1.467400 0.000000 6 C 1.454415 2.439561 2.872209 2.463773 1.349013 7 H 4.605640 3.452326 2.156359 2.794874 4.237961 8 H 1.089877 2.134647 3.465319 3.950226 3.391244 9 H 2.131504 1.089594 2.186113 3.487488 3.918702 10 C 3.682280 2.447857 1.354671 2.483803 3.779697 11 C 4.212507 3.773180 2.479189 1.352172 2.441214 12 H 3.437649 3.919800 3.491181 2.184983 1.090845 13 H 2.183126 3.396121 3.958917 3.464554 2.135415 14 H 4.865168 4.650681 3.475438 2.141926 2.696298 15 S 4.850112 3.935175 2.963877 3.310189 4.422191 16 O 6.006810 4.922818 3.947753 4.487608 5.731012 17 O 4.845534 4.203596 3.062938 2.719491 3.712655 18 H 4.925712 4.228325 2.783193 2.157583 3.455637 19 H 4.047160 2.703180 2.143220 3.480929 4.659146 6 7 8 9 10 6 C 0.000000 7 H 4.935247 0.000000 8 H 2.181857 5.561092 0.000000 9 H 3.441350 3.710905 2.491676 0.000000 10 C 4.225254 1.083025 4.579918 2.646305 0.000000 11 C 3.676971 2.724463 5.300484 4.650770 2.928760 12 H 2.132134 4.943947 4.304934 5.009265 4.654660 13 H 1.088019 6.017816 2.459757 4.306395 5.311229 14 H 4.039391 3.751424 5.925815 5.600308 4.004937 15 S 5.061306 2.582150 5.740255 4.255269 2.512315 16 O 6.365057 2.835552 6.852360 5.007667 3.044769 17 O 4.635152 2.938271 5.837830 4.833133 3.042336 18 H 4.609550 2.119277 6.009813 4.933967 2.705081 19 H 4.879672 1.795076 4.766884 2.442625 1.081646 11 12 13 14 15 11 C 0.000000 12 H 2.636744 0.000000 13 H 4.574118 2.495279 0.000000 14 H 1.082476 2.431892 4.759143 0.000000 15 S 3.258476 5.020457 6.033476 3.983864 0.000000 16 O 4.277506 6.339985 7.372273 5.022306 1.421130 17 O 2.305359 4.047007 5.534047 2.757744 1.429394 18 H 1.082000 3.715198 5.566612 1.801531 3.032714 19 H 4.008957 5.607003 5.938182 5.082770 2.957774 16 17 18 19 16 O 0.000000 17 O 2.582504 0.000000 18 H 3.731971 2.292216 0.000000 19 H 3.152861 3.842112 3.731229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261004 0.6727045 0.5823292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9959227300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634876886522E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021251 -0.000152280 -0.000406602 2 6 0.000088065 -0.000015418 -0.000079079 3 6 0.000516815 0.000110313 0.000622143 4 6 0.000804134 0.000219989 0.000722368 5 6 0.000689339 -0.000014020 0.000273429 6 6 0.000217906 -0.000165143 -0.000294866 7 1 0.000089149 0.000023621 0.000077778 8 1 -0.000027247 -0.000016356 -0.000069654 9 1 -0.000010474 0.000001630 -0.000025613 10 6 0.001559682 -0.000062301 0.002491442 11 6 0.002121880 0.000653920 0.002347319 12 1 0.000075955 -0.000005149 0.000022500 13 1 -0.000000119 -0.000028493 -0.000062225 14 1 0.000308874 0.000012119 0.000404695 15 16 -0.003796547 0.000583363 -0.003306096 16 8 -0.000388918 -0.001355182 -0.000299064 17 8 -0.002514789 0.000141734 -0.002749126 18 1 0.000124477 0.000070031 0.000034204 19 1 0.000163070 -0.000002376 0.000296448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796547 RMS 0.001059402 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= -0.0000077266 Current lowest Hessian eigenvalue = 0.0000445837 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009879827 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61521 # 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 2.764757 -1.146205 -0.444088 2 6 0 1.618619 -1.557455 0.136781 3 6 0 0.642847 -0.607313 0.688320 4 6 0 0.954736 0.832216 0.558981 5 6 0 2.202960 1.199153 -0.121232 6 6 0 3.064207 0.270577 -0.584747 7 1 0 -1.184988 -0.448324 1.819593 8 1 0 3.498959 -1.853719 -0.828940 9 1 0 1.382165 -2.615901 0.241930 10 6 0 -0.513991 -1.057501 1.227248 11 6 0 0.105086 1.797842 0.971884 12 1 0 2.403977 2.266004 -0.227926 13 1 0 3.996166 0.542231 -1.076194 14 1 0 0.269276 2.849238 0.774227 15 16 0 -1.988356 -0.156643 -0.633727 16 8 0 -3.218431 -0.683013 -0.157309 17 8 0 -1.493187 1.181972 -0.622632 18 1 0 -0.798231 1.616859 1.538893 19 1 0 -0.772994 -2.106689 1.269827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464803 1.469386 0.000000 4 C 2.862948 2.515854 1.478597 0.000000 5 C 2.433219 2.829649 2.520446 1.468127 0.000000 6 C 1.454898 2.439678 2.873043 2.464430 1.348645 7 H 4.605624 3.452860 2.155467 2.794163 4.237827 8 H 1.089835 2.134495 3.465974 3.951410 3.391237 9 H 2.131240 1.089622 2.186385 3.488944 3.919213 10 C 3.681225 2.446854 1.353287 2.484909 3.780570 11 C 4.212628 3.774413 2.480800 1.350862 2.440166 12 H 3.438032 3.920286 3.492426 2.185239 1.090854 13 H 2.183287 3.395986 3.959762 3.465283 2.135202 14 H 4.865725 4.652527 3.477741 2.141160 2.695137 15 S 4.858732 3.945406 2.978950 3.325987 4.434859 16 O 6.007938 4.924245 3.953515 4.497144 5.738931 17 O 4.856169 4.214796 3.079412 2.740596 3.730041 18 H 4.925608 4.228871 2.783365 2.156104 3.455089 19 H 4.046691 2.702825 2.142635 3.482458 4.660466 6 7 8 9 10 6 C 0.000000 7 H 4.934909 0.000000 8 H 2.182035 5.561405 0.000000 9 H 3.441572 3.711831 2.491686 0.000000 10 C 4.224999 1.082685 4.578825 2.644782 0.000000 11 C 3.675872 2.725466 5.300494 4.652408 2.932824 12 H 2.131890 4.943742 4.304919 5.009777 4.655938 13 H 1.088055 6.017570 2.459456 4.306304 5.310980 14 H 4.038309 3.752545 5.926112 5.602643 4.010156 15 S 5.070829 2.597933 5.747069 4.263231 2.539395 16 O 6.368954 2.845717 6.851639 5.006089 3.061247 17 O 4.647786 2.952510 5.846324 4.841380 3.065309 18 H 4.608768 2.119754 6.009774 4.934825 2.707419 19 H 4.880056 1.795036 4.766382 2.441430 1.081522 11 12 13 14 15 11 C 0.000000 12 H 2.635074 0.000000 13 H 4.572930 2.495200 0.000000 14 H 1.082340 2.429284 4.757737 0.000000 15 S 3.283368 5.032543 6.041416 4.014295 0.000000 16 O 4.298312 6.349264 7.375363 5.050609 1.420255 17 O 2.340141 4.064334 5.545087 2.799512 1.427307 18 H 1.081774 3.714454 5.565946 1.800845 3.046635 19 H 4.013123 5.608641 5.938475 5.088532 2.983840 16 17 18 19 16 O 0.000000 17 O 2.582859 0.000000 18 H 3.744847 2.311770 0.000000 19 H 3.169184 3.862042 3.733342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125096 0.6693505 0.5805791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5978501467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687758869708E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043568 -0.000153843 -0.000437547 2 6 0.000085916 0.000001206 -0.000058610 3 6 0.000540213 0.000131008 0.000641768 4 6 0.000828418 0.000207873 0.000732168 5 6 0.000719252 -0.000028072 0.000314359 6 6 0.000225417 -0.000175087 -0.000291050 7 1 0.000090418 0.000031852 0.000086012 8 1 -0.000032909 -0.000017256 -0.000075826 9 1 -0.000012061 0.000003673 -0.000022618 10 6 0.001472315 0.000046090 0.002330721 11 6 0.001979950 0.000560563 0.002169805 12 1 0.000080678 -0.000006431 0.000030877 13 1 0.000000775 -0.000029003 -0.000060763 14 1 0.000279587 0.000005342 0.000364912 15 16 -0.003719169 0.000572810 -0.003175238 16 8 -0.000363929 -0.001390394 -0.000306395 17 8 -0.002404292 0.000170660 -0.002574186 18 1 0.000120775 0.000060733 0.000052439 19 1 0.000152211 0.000008276 0.000279171 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719169 RMS 0.001015235 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008539748 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88444 # 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 2.764301 -1.147321 -0.446908 2 6 0 1.619326 -1.557445 0.136362 3 6 0 0.646030 -0.606616 0.692561 4 6 0 0.959779 0.833840 0.563746 5 6 0 2.207765 1.198925 -0.119217 6 6 0 3.065633 0.269577 -0.586563 7 1 0 -1.179455 -0.444451 1.825543 8 1 0 3.496408 -1.855199 -0.834954 9 1 0 1.381221 -2.615660 0.240345 10 6 0 -0.504598 -1.056944 1.241629 11 6 0 0.117625 1.800830 0.985201 12 1 0 2.410223 2.265571 -0.225271 13 1 0 3.996492 0.540041 -1.080816 14 1 0 0.289424 2.853017 0.799272 15 16 0 -1.997000 -0.155131 -0.641141 16 8 0 -3.220211 -0.689746 -0.158746 17 8 0 -1.504522 1.182554 -0.634467 18 1 0 -0.791344 1.619999 1.542786 19 1 0 -0.762566 -2.106038 1.289495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348841 0.000000 3 C 2.465324 1.469945 0.000000 4 C 2.864039 2.517122 1.479847 0.000000 5 C 2.433513 2.830046 2.521504 1.468739 0.000000 6 C 1.455302 2.439761 2.873735 2.465000 1.348347 7 H 4.605569 3.453297 2.154609 2.793292 4.237456 8 H 1.089795 2.134373 3.466543 3.952440 3.391247 9 H 2.131020 1.089645 2.186610 3.490165 3.919633 10 C 3.680356 2.446052 1.352114 2.485757 3.781237 11 C 4.212769 3.775400 2.482065 1.349784 2.439408 12 H 3.438361 3.920683 3.493459 2.185449 1.090858 13 H 2.183420 3.395863 3.960465 3.465909 2.135028 14 H 4.866280 4.654059 3.479600 2.140543 2.694378 15 S 4.867458 3.955858 2.994697 3.342508 4.448137 16 O 6.008893 4.925557 3.959729 4.507286 5.747310 17 O 4.866861 4.226133 3.096289 2.762263 3.747909 18 H 4.925398 4.229127 2.783297 2.154762 3.454592 19 H 4.046359 2.702606 2.142134 3.483686 4.661557 6 7 8 9 10 6 C 0.000000 7 H 4.934457 0.000000 8 H 2.182187 5.561668 0.000000 9 H 3.441746 3.712689 2.491703 0.000000 10 C 4.224748 1.082375 4.577931 2.643573 0.000000 11 C 3.675041 2.725780 5.300537 4.653694 2.935947 12 H 2.131687 4.943262 4.304912 5.010196 4.656939 13 H 1.088087 6.017189 2.459209 4.306223 5.310736 14 H 4.037578 3.752883 5.926444 5.604538 4.014217 15 S 5.080710 2.614692 5.753723 4.271252 2.566194 16 O 6.373003 2.856967 6.850439 5.004158 3.077408 17 O 4.660702 2.967231 5.854694 4.849664 3.087869 18 H 4.608041 2.119560 6.009615 4.935302 2.709048 19 H 4.880394 1.794997 4.766032 2.440544 1.081405 11 12 13 14 15 11 C 0.000000 12 H 2.633862 0.000000 13 H 4.572048 2.495128 0.000000 14 H 1.082211 2.427461 4.756778 0.000000 15 S 3.307931 5.045430 6.049671 4.043696 0.000000 16 O 4.318882 6.359254 7.378576 5.078042 1.419424 17 O 2.374226 4.082351 5.556366 2.839770 1.425476 18 H 1.081585 3.713868 5.565336 1.800334 3.061737 19 H 4.016335 5.609997 5.938749 5.093056 3.009522 16 17 18 19 16 O 0.000000 17 O 2.583681 0.000000 18 H 3.758928 2.332469 0.000000 19 H 3.184856 3.881619 3.734747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992138 0.6659392 0.5787977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2015736671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737693409712E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065502 -0.000152598 -0.000457565 2 6 0.000081742 0.000014004 -0.000037971 3 6 0.000553232 0.000146080 0.000648860 4 6 0.000837436 0.000193731 0.000728449 5 6 0.000734667 -0.000038849 0.000345386 6 6 0.000227409 -0.000180606 -0.000280314 7 1 0.000089531 0.000037972 0.000090070 8 1 -0.000037867 -0.000017422 -0.000080011 9 1 -0.000013137 0.000005260 -0.000019236 10 6 0.001363141 0.000135117 0.002138902 11 6 0.001822857 0.000477203 0.001971983 12 1 0.000083889 -0.000007532 0.000037975 13 1 0.000001684 -0.000029069 -0.000057868 14 1 0.000248714 0.000001652 0.000321351 15 16 -0.003574257 0.000546428 -0.002993242 16 8 -0.000329649 -0.001391026 -0.000309275 17 8 -0.002277947 0.000190690 -0.002369071 18 1 0.000115855 0.000052072 0.000065493 19 1 0.000138203 0.000016893 0.000256083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574257 RMS 0.000957860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007514190 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15367 # 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 2.763693 -1.148474 -0.450045 2 6 0 1.620018 -1.557361 0.136069 3 6 0 0.649562 -0.605735 0.697095 4 6 0 0.965264 0.835415 0.568777 5 6 0 2.212939 1.198637 -0.116852 6 6 0 3.067181 0.268439 -0.588430 7 1 0 -1.173397 -0.440150 1.832072 8 1 0 3.493364 -1.856823 -0.841699 9 1 0 1.380144 -2.615308 0.238913 10 6 0 -0.495389 -1.055803 1.255699 11 6 0 0.129886 1.803571 0.998108 12 1 0 2.417123 2.265052 -0.221912 13 1 0 3.996920 0.537687 -1.085508 14 1 0 0.308598 2.856314 0.822865 15 16 0 -2.005841 -0.153615 -0.648589 16 8 0 -3.221946 -0.696910 -0.160286 17 8 0 -1.515994 1.183318 -0.646073 18 1 0 -0.783795 1.622963 1.547703 19 1 0 -0.752509 -2.104744 1.308716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348596 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864989 2.518197 1.480894 0.000000 5 C 2.433779 2.830380 2.522383 1.469255 0.000000 6 C 1.455643 2.439820 2.874306 2.465490 1.348104 7 H 4.605482 3.453658 2.153781 2.792284 4.236885 8 H 1.089757 2.134276 3.467033 3.953338 3.391273 9 H 2.130838 1.089664 2.186793 3.491192 3.919986 10 C 3.679642 2.445420 1.351115 2.486378 3.781724 11 C 4.212916 3.776171 2.483028 1.348891 2.438891 12 H 3.438650 3.921016 3.494318 2.185622 1.090857 13 H 2.183529 3.395753 3.961046 3.466444 2.134886 14 H 4.866839 4.655324 3.481072 2.140048 2.693970 15 S 4.876230 3.966491 3.011054 3.359706 4.461999 16 O 6.009638 4.926746 3.966357 4.517995 5.756124 17 O 4.877643 4.237646 3.113590 2.784517 3.766331 18 H 4.925092 4.229124 2.783009 2.153540 3.454158 19 H 4.046155 2.702520 2.141708 3.484651 4.662451 6 7 8 9 10 6 C 0.000000 7 H 4.933906 0.000000 8 H 2.182319 5.561895 0.000000 9 H 3.441886 3.713494 2.491731 0.000000 10 C 4.224491 1.082095 4.577211 2.642638 0.000000 11 C 3.674430 2.725495 5.300600 4.654676 2.938254 12 H 2.131519 4.942550 4.304914 5.010548 4.657696 13 H 1.088116 6.016694 2.459001 4.306156 5.310489 14 H 4.037156 3.752530 5.926818 5.606056 4.017263 15 S 5.090903 2.632251 5.760162 4.279309 2.592628 16 O 6.377172 2.869141 6.848731 5.001884 3.093207 17 O 4.673951 2.982319 5.862968 4.858021 3.109989 18 H 4.607365 2.118748 6.009347 4.935434 2.710024 19 H 4.880695 1.794971 4.765836 2.439951 1.081295 11 12 13 14 15 11 C 0.000000 12 H 2.633034 0.000000 13 H 4.571419 2.495064 0.000000 14 H 1.082089 2.426320 4.756221 0.000000 15 S 3.332194 5.059112 6.058212 4.072036 0.000000 16 O 4.339246 6.369938 7.381889 5.104579 1.418634 17 O 2.407689 4.101155 5.567958 2.878513 1.423849 18 H 1.081428 3.713447 5.564787 1.799963 3.077876 19 H 4.018709 5.611105 5.939008 5.096479 3.034599 16 17 18 19 16 O 0.000000 17 O 2.584863 0.000000 18 H 3.774071 2.354157 0.000000 19 H 3.199701 3.900701 3.735491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862191 0.6624827 0.5769851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8076978614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784275692280E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-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 -0.000085262 -0.000149323 -0.000466707 2 6 0.000076374 0.000023487 -0.000019119 3 6 0.000555990 0.000155913 0.000644471 4 6 0.000833143 0.000179425 0.000714171 5 6 0.000738201 -0.000047122 0.000366693 6 6 0.000225107 -0.000182318 -0.000264691 7 1 0.000086894 0.000041997 0.000090919 8 1 -0.000041923 -0.000016975 -0.000082127 9 1 -0.000013788 0.000006445 -0.000015837 10 6 0.001244897 0.000202470 0.001935779 11 6 0.001666129 0.000408207 0.001771418 12 1 0.000085698 -0.000008541 0.000043548 13 1 0.000002508 -0.000028780 -0.000054105 14 1 0.000219305 0.000000393 0.000278406 15 16 -0.003386232 0.000507846 -0.002784721 16 8 -0.000290821 -0.001364889 -0.000308271 17 8 -0.002149279 0.000203796 -0.002153760 18 1 0.000110155 0.000044775 0.000073677 19 1 0.000122904 0.000023196 0.000230256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386232 RMS 0.000894118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006711434 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42290 # 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 2.762927 -1.149667 -0.453475 2 6 0 1.620692 -1.557212 0.135899 3 6 0 0.653412 -0.604686 0.701906 4 6 0 0.971165 0.836960 0.574062 5 6 0 2.218481 1.198291 -0.114149 6 6 0 3.068843 0.267171 -0.590329 7 1 0 -1.166903 -0.435467 1.839073 8 1 0 3.489834 -1.858578 -0.849131 9 1 0 1.378942 -2.614855 0.237645 10 6 0 -0.486382 -1.054142 1.269405 11 6 0 0.141924 1.806134 1.010594 12 1 0 2.424679 2.264446 -0.217864 13 1 0 3.997457 0.535166 -1.090235 14 1 0 0.326867 2.859239 0.844957 15 16 0 -2.014837 -0.152113 -0.656048 16 8 0 -3.223617 -0.704460 -0.161927 17 8 0 -1.527669 1.184247 -0.657428 18 1 0 -0.775663 1.625812 1.553481 19 1 0 -0.742906 -2.102865 1.327303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865821 2.519113 1.481774 0.000000 5 C 2.434024 2.830667 2.523115 1.469691 0.000000 6 C 1.455934 2.439861 2.874771 2.465912 1.347905 7 H 4.605369 3.453954 2.152983 2.791175 4.236162 8 H 1.089721 2.134198 3.467455 3.954124 3.391310 9 H 2.130689 1.089680 2.186941 3.492060 3.920289 10 C 3.679055 2.444928 1.350259 2.486808 3.782058 11 C 4.213064 3.776763 2.483739 1.348146 2.438567 12 H 3.438908 3.921303 3.495036 2.185765 1.090853 13 H 2.183619 3.395654 3.961523 3.466902 2.134768 14 H 4.867405 4.656370 3.482222 2.139653 2.693851 15 S 4.884995 3.977255 3.027940 3.377521 4.476409 16 O 6.010151 4.927800 3.973351 4.529222 5.765343 17 O 4.888554 4.249370 3.131323 2.807374 3.785365 18 H 4.924711 4.228912 2.782545 2.152431 3.453790 19 H 4.046062 2.702550 2.141348 3.485396 4.663179 6 7 8 9 10 6 C 0.000000 7 H 4.933279 0.000000 8 H 2.182434 5.562094 0.000000 9 H 3.442002 3.714247 2.491767 0.000000 10 C 4.224229 1.081846 4.576637 2.641929 0.000000 11 C 3.673992 2.724735 5.300678 4.655406 2.939887 12 H 2.131381 4.941658 4.304925 5.010851 4.658248 13 H 1.088141 6.016111 2.458825 4.306103 5.310237 14 H 4.036991 3.751627 5.927233 5.607262 4.019463 15 S 5.101365 2.650455 5.766343 4.287368 2.618625 16 O 6.381430 2.882087 6.846507 4.999281 3.108607 17 O 4.687585 2.997690 5.871190 4.866490 3.131669 18 H 4.606741 2.117429 6.008992 4.935281 2.710450 19 H 4.880965 1.794965 4.765777 2.439616 1.081192 11 12 13 14 15 11 C 0.000000 12 H 2.632514 0.000000 13 H 4.570993 2.495009 0.000000 14 H 1.081974 2.425733 4.755998 0.000000 15 S 3.356196 5.073566 6.067006 4.099370 0.000000 16 O 4.359444 6.381284 7.385279 5.130273 1.417882 17 O 2.440611 4.120813 5.579933 2.915829 1.422391 18 H 1.081300 3.713180 5.564299 1.799700 3.094929 19 H 4.020387 5.612000 5.939255 5.098975 3.058909 16 17 18 19 16 O 0.000000 17 O 2.586306 0.000000 18 H 3.790154 2.376680 0.000000 19 H 3.213607 3.919199 3.735675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735249 0.6589929 0.5751412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4165724599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827391054003E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101544 -0.000144561 -0.000465472 2 6 0.000070135 0.000030414 -0.000003421 3 6 0.000549187 0.000161372 0.000629659 4 6 0.000817722 0.000165914 0.000691534 5 6 0.000732067 -0.000053574 0.000378860 6 6 0.000219801 -0.000181001 -0.000245739 7 1 0.000083035 0.000044124 0.000089457 8 1 -0.000044956 -0.000016058 -0.000082217 9 1 -0.000014137 0.000007309 -0.000012710 10 6 0.001126080 0.000249213 0.001734685 11 6 0.001518592 0.000354164 0.001579373 12 1 0.000086236 -0.000009515 0.000047515 13 1 0.000003214 -0.000028215 -0.000049873 14 1 0.000192982 0.000000711 0.000238763 15 16 -0.003173937 0.000460806 -0.002566979 16 8 -0.000250804 -0.001319255 -0.000303873 17 8 -0.002025452 0.000211731 -0.001941289 18 1 0.000104112 0.000039115 0.000077753 19 1 0.000107667 0.000027305 0.000203973 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173937 RMS 0.000828595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096440 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.69213 # 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 2.762001 -1.150899 -0.457161 2 6 0 1.621339 -1.557005 0.135843 3 6 0 0.657541 -0.603483 0.706961 4 6 0 0.977451 0.838489 0.579582 5 6 0 2.224381 1.197889 -0.111128 6 6 0 3.070617 0.265780 -0.592241 7 1 0 -1.160054 -0.430462 1.846457 8 1 0 3.485844 -1.860451 -0.857170 9 1 0 1.377616 -2.614310 0.236537 10 6 0 -0.477593 -1.052030 1.282707 11 6 0 0.153800 1.808590 1.022660 12 1 0 2.432876 2.263752 -0.213167 13 1 0 3.998112 0.532479 -1.094962 14 1 0 0.344352 2.861894 0.865573 15 16 0 -2.023948 -0.150647 -0.663496 16 8 0 -3.225208 -0.712353 -0.163664 17 8 0 -1.539607 1.185333 -0.668508 18 1 0 -0.767016 1.628626 1.559965 19 1 0 -0.733807 -2.100471 1.345121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866553 2.519899 1.482515 0.000000 5 C 2.434251 2.830918 2.523727 1.470063 0.000000 6 C 1.456183 2.439889 2.875148 2.466275 1.347743 7 H 4.605236 3.454193 2.152217 2.790006 4.235336 8 H 1.089687 2.134135 3.467819 3.954816 3.391358 9 H 2.130566 1.089694 2.187059 3.492797 3.920554 10 C 3.678572 2.444548 1.349522 2.487087 3.782272 11 C 4.213212 3.777214 2.484254 1.347521 2.438388 12 H 3.439142 3.921554 3.495638 2.185884 1.090846 13 H 2.183694 3.395566 3.961912 3.467295 2.134671 14 H 4.867973 4.657238 3.483114 2.139339 2.693950 15 S 4.893709 3.988096 3.045258 3.395884 4.491320 16 O 6.010419 4.928708 3.980651 4.540910 5.774929 17 O 4.899641 4.261335 3.149482 2.830832 3.805054 18 H 4.924278 4.228547 2.781958 2.151425 3.453483 19 H 4.046058 2.702670 2.141045 3.485964 4.663767 6 7 8 9 10 6 C 0.000000 7 H 4.932603 0.000000 8 H 2.182535 5.562268 0.000000 9 H 3.442099 3.714942 2.491812 0.000000 10 C 4.223961 1.081625 4.576183 2.641399 0.000000 11 C 3.673688 2.723639 5.300768 4.655937 2.940991 12 H 2.131267 4.940646 4.304942 5.011117 4.658635 13 H 1.088165 6.015469 2.458673 4.306062 5.309982 14 H 4.037022 3.750330 5.927677 5.608219 4.020994 15 S 5.112052 2.669171 5.772239 4.295385 2.644128 16 O 6.385752 2.895671 6.843778 4.996357 3.123581 17 O 4.701654 3.013288 5.879417 4.875098 3.152920 18 H 4.606165 2.115750 6.008578 4.934917 2.710453 19 H 4.881205 1.794980 4.765832 2.439487 1.081097 11 12 13 14 15 11 C 0.000000 12 H 2.632229 0.000000 13 H 4.570724 2.494961 0.000000 14 H 1.081867 2.425570 4.756031 0.000000 15 S 3.379987 5.088752 6.076021 4.125809 0.000000 16 O 4.379522 6.393244 7.388726 5.155223 1.417170 17 O 2.473080 4.141370 5.592352 2.951875 1.421074 18 H 1.081196 3.713043 5.563867 1.799519 3.112791 19 H 4.021515 5.612717 5.939485 5.100732 3.082341 16 17 18 19 16 O 0.000000 17 O 2.587920 0.000000 18 H 3.807071 2.399896 0.000000 19 H 3.226513 3.937071 3.735428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611267 0.6554811 0.5732656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0283769450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867105321481E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113596 -0.000138734 -0.000454871 2 6 0.000063077 0.000035482 0.000008312 3 6 0.000534073 0.000163423 0.000605824 4 6 0.000793490 0.000153631 0.000662362 5 6 0.000718164 -0.000058666 0.000382659 6 6 0.000212731 -0.000177435 -0.000224588 7 1 0.000078427 0.000044689 0.000086453 8 1 -0.000046917 -0.000014830 -0.000080453 9 1 -0.000014313 0.000007933 -0.000010060 10 6 0.001012131 0.000278377 0.001544055 11 6 0.001384546 0.000313344 0.001402540 12 1 0.000085646 -0.000010476 0.000049907 13 1 0.000003821 -0.000027449 -0.000045426 14 1 0.000170336 0.000001838 0.000203770 15 16 -0.002951629 0.000409052 -0.002351623 16 8 -0.000211779 -0.001260580 -0.000296590 17 8 -0.001909640 0.000215808 -0.001739754 18 1 0.000098076 0.000035005 0.000078699 19 1 0.000093355 0.000029588 0.000178784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951629 RMS 0.000764275 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005655420 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96137 # 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 2.760928 -1.152168 -0.461056 2 6 0 1.621951 -1.556745 0.135881 3 6 0 0.661903 -0.602140 0.712214 4 6 0 0.984083 0.840014 0.585306 5 6 0 2.230621 1.197429 -0.107820 6 6 0 3.072501 0.264274 -0.594141 7 1 0 -1.152918 -0.425199 1.854149 8 1 0 3.481437 -1.862431 -0.865707 9 1 0 1.376160 -2.613678 0.235569 10 6 0 -0.469031 -1.049534 1.295579 11 6 0 0.165571 1.811000 1.034320 12 1 0 2.441683 2.262965 -0.207882 13 1 0 3.998891 0.529627 -1.099649 14 1 0 0.361203 2.864371 0.884803 15 16 0 -2.033134 -0.149234 -0.670916 16 8 0 -3.226707 -0.720544 -0.165492 17 8 0 -1.551857 1.186566 -0.679302 18 1 0 -0.757906 1.631485 1.567022 19 1 0 -0.725231 -2.097635 1.362091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466780 1.471436 0.000000 4 C 2.867201 2.520577 1.483143 0.000000 5 C 2.434463 2.831138 2.524239 1.470382 0.000000 6 C 1.456399 2.439905 2.875451 2.466588 1.347609 7 H 4.605090 3.454379 2.151487 2.788818 4.234452 8 H 1.089655 2.134084 3.468133 3.955429 3.391412 9 H 2.130466 1.089707 2.187154 3.493427 3.920786 10 C 3.678171 2.444252 1.348884 2.487252 3.782392 11 C 4.213359 3.777557 2.484621 1.346993 2.438316 12 H 3.439353 3.921775 3.496144 2.185986 1.090838 13 H 2.183755 3.395486 3.962226 3.467633 2.134588 14 H 4.868532 4.657965 3.483806 2.139089 2.694201 15 S 4.902342 3.998957 3.062907 3.414719 4.506683 16 O 6.010443 4.929456 3.988191 4.552998 5.784840 17 O 4.910950 4.273562 3.168046 2.854877 3.825421 18 H 4.923821 4.228083 2.781300 2.150516 3.453229 19 H 4.046119 2.702853 2.140791 3.486393 4.664241 6 7 8 9 10 6 C 0.000000 7 H 4.931902 0.000000 8 H 2.182625 5.562419 0.000000 9 H 3.442180 3.715572 2.491862 0.000000 10 C 4.223693 1.081432 4.575823 2.641003 0.000000 11 C 3.673484 2.722337 5.300865 4.656319 2.941705 12 H 2.131172 4.939571 4.304964 5.011352 4.658895 13 H 1.088187 6.014795 2.458542 4.306031 5.309727 14 H 4.037191 3.748796 5.928137 5.608981 4.022024 15 S 5.122928 2.688288 5.777844 4.303311 2.669094 16 O 6.390119 2.909773 6.840570 4.993114 3.138110 17 O 4.716202 3.029078 5.887714 4.883864 3.173769 18 H 4.605638 2.113865 6.008131 4.934411 2.710164 19 H 4.881416 1.795015 4.765969 2.439507 1.081008 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570568 2.494916 0.000000 14 H 1.081767 2.425705 4.756244 0.000000 15 S 3.403624 5.104615 6.085228 4.151498 0.000000 16 O 4.399524 6.405760 7.392215 5.179559 1.416497 17 O 2.505190 4.162840 5.605272 2.986847 1.419881 18 H 1.081113 3.713007 5.563483 1.799399 3.131379 19 H 4.022237 5.613287 5.939697 5.101926 3.104835 16 17 18 19 16 O 0.000000 17 O 2.589631 0.000000 18 H 3.824738 2.423691 0.000000 19 H 3.238406 3.954311 3.734889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490192 0.6519570 0.5713585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6431919267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903589586557E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121182 -0.000132204 -0.000436375 2 6 0.000055193 0.000039200 0.000015827 3 6 0.000512293 0.000162948 0.000574764 4 6 0.000762721 0.000142700 0.000628305 5 6 0.000698127 -0.000062652 0.000378993 6 6 0.000204957 -0.000172335 -0.000202057 7 1 0.000073473 0.000044093 0.000082512 8 1 -0.000047825 -0.000013439 -0.000077127 9 1 -0.000014429 0.000008386 -0.000008009 10 6 0.000906239 0.000293793 0.001368667 11 6 0.001265340 0.000282934 0.001244278 12 1 0.000084079 -0.000011406 0.000050831 13 1 0.000004375 -0.000026553 -0.000040917 14 1 0.000151310 0.000003209 0.000173841 15 16 -0.002729747 0.000356033 -0.002145940 16 8 -0.000174967 -0.001194262 -0.000286982 17 8 -0.001802683 0.000216910 -0.001553744 18 1 0.000092294 0.000032140 0.000077510 19 1 0.000080433 0.000030503 0.000155623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729747 RMS 0.000703003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005377135 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.23061 # 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 2.759726 -1.153472 -0.465101 2 6 0 1.622513 -1.556432 0.135990 3 6 0 0.666447 -0.600665 0.717610 4 6 0 0.991023 0.841545 0.591193 5 6 0 2.237175 1.196912 -0.104261 6 6 0 3.074497 0.262659 -0.596003 7 1 0 -1.145553 -0.419734 1.862092 8 1 0 3.476671 -1.864506 -0.874614 9 1 0 1.374561 -2.612964 0.234705 10 6 0 -0.460701 -1.046712 1.308010 11 6 0 0.177293 1.813415 1.045605 12 1 0 2.451053 2.262083 -0.202092 13 1 0 3.999809 0.526614 -1.104255 14 1 0 0.377575 2.866746 0.902776 15 16 0 -2.042363 -0.147893 -0.678296 16 8 0 -3.228101 -0.728994 -0.167400 17 8 0 -1.564460 1.187942 -0.689800 18 1 0 -0.748374 1.634459 1.574546 19 1 0 -0.717175 -2.094424 1.378178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471678 0.000000 4 C 2.867779 2.521167 1.483678 0.000000 5 C 2.434660 2.831331 2.524666 1.470659 0.000000 6 C 1.456586 2.439911 2.875693 2.466862 1.347497 7 H 4.604932 3.454519 2.150795 2.787645 4.233549 8 H 1.089625 2.134042 3.468405 3.955976 3.391471 9 H 2.130382 1.089718 2.187229 3.493969 3.920990 10 C 3.677835 2.444018 1.348329 2.487336 3.782445 11 C 4.213503 3.777821 2.484882 1.346544 2.438315 12 H 3.439545 3.921969 3.496570 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467927 2.134518 14 H 4.869074 4.658577 3.484347 2.138889 2.694547 15 S 4.910875 4.009783 3.080780 3.433951 4.522440 16 O 6.010231 4.930026 3.995900 4.565421 5.795028 17 O 4.922529 4.286061 3.186983 2.879484 3.846474 18 H 4.923361 4.227568 2.780618 2.149697 3.453019 19 H 4.046222 2.703073 2.140578 3.486717 4.664622 6 7 8 9 10 6 C 0.000000 7 H 4.931198 0.000000 8 H 2.182705 5.562543 0.000000 9 H 3.442248 3.716130 2.491916 0.000000 10 C 4.223428 1.081263 4.575537 2.640704 0.000000 11 C 3.673352 2.720943 5.300966 4.656592 2.942145 12 H 2.131090 4.938479 4.304988 5.011558 4.659060 13 H 1.088207 6.014112 2.458427 4.306007 5.309475 14 H 4.037449 3.747154 5.928597 5.609593 4.022695 15 S 5.133963 2.707717 5.783168 4.311092 2.693499 16 O 6.394515 2.924292 6.836923 4.989543 3.152187 17 O 4.731265 3.045038 5.896151 4.892795 3.194246 18 H 4.605156 2.111905 6.007674 4.933825 2.709699 19 H 4.881599 1.795067 4.766160 2.439626 1.080927 11 12 13 14 15 11 C 0.000000 12 H 2.632117 0.000000 13 H 4.570491 2.494874 0.000000 14 H 1.081674 2.426039 4.756571 0.000000 15 S 3.427161 5.121088 6.094608 4.176594 0.000000 16 O 4.419495 6.418765 7.395738 5.203415 1.415863 17 O 2.537035 4.185210 5.618738 3.020957 1.418795 18 H 1.081047 3.713043 5.563141 1.799325 3.150632 19 H 4.022671 5.613740 5.939887 5.102714 3.126369 16 17 18 19 16 O 0.000000 17 O 2.591379 0.000000 18 H 3.843089 2.447987 0.000000 19 H 3.249301 3.970938 3.734180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371971 0.6484294 0.5694203 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2610572493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937069932189E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124502 -0.000125276 -0.000411756 2 6 0.000046533 0.000041909 0.000019362 3 6 0.000485667 0.000160646 0.000538514 4 6 0.000727500 0.000133091 0.000590959 5 6 0.000673350 -0.000065644 0.000368920 6 6 0.000197259 -0.000166309 -0.000178825 7 1 0.000068489 0.000042718 0.000078068 8 1 -0.000047758 -0.000012014 -0.000072608 9 1 -0.000014559 0.000008720 -0.000006586 10 6 0.000809967 0.000299240 0.001210707 11 6 0.001160584 0.000259941 0.001105573 12 1 0.000081696 -0.000012263 0.000050456 13 1 0.000004928 -0.000025586 -0.000036445 14 1 0.000135497 0.000004475 0.000148790 15 16 -0.002515501 0.000304588 -0.001954093 16 8 -0.000140970 -0.001124584 -0.000275603 17 8 -0.001704159 0.000215713 -0.001385407 18 1 0.000086907 0.000030147 0.000075034 19 1 0.000069073 0.000030487 0.000134939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515501 RMS 0.000645818 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005242735 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.49986 # 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 2.758416 -1.154807 -0.469237 2 6 0 1.623009 -1.556070 0.136140 3 6 0 0.671126 -0.599068 0.723090 4 6 0 0.998229 0.843087 0.597202 5 6 0 2.244013 1.196337 -0.100498 6 6 0 3.076610 0.260941 -0.597800 7 1 0 -1.138004 -0.414112 1.870240 8 1 0 3.471611 -1.866667 -0.883755 9 1 0 1.372801 -2.612170 0.233896 10 6 0 -0.452603 -1.043614 1.319999 11 6 0 0.189014 1.815873 1.056554 12 1 0 2.460928 2.261104 -0.195895 13 1 0 4.000881 0.523444 -1.108733 14 1 0 0.393611 2.869074 0.919645 15 16 0 -2.051606 -0.146635 -0.685624 16 8 0 -3.229382 -0.737668 -0.169376 17 8 0 -1.577444 1.189455 -0.700003 18 1 0 -0.738445 1.637598 1.582469 19 1 0 -0.709625 -2.090896 1.393382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467239 1.471885 0.000000 4 C 2.868298 2.521683 1.484135 0.000000 5 C 2.434842 2.831499 2.525025 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 4.604766 3.454615 2.150142 2.786515 4.232657 8 H 1.089595 2.134007 3.468642 3.956466 3.391531 9 H 2.130312 1.089728 2.187289 3.494437 3.921167 10 C 3.677549 2.443829 1.347845 2.487365 3.782449 11 C 4.213645 3.778029 2.485070 1.346159 2.438362 12 H 3.439718 3.922138 3.496928 2.186153 1.090817 13 H 2.183850 3.395344 3.962685 3.468185 2.134457 14 H 4.869591 4.659098 3.484775 2.138727 2.694945 15 S 4.919303 4.020522 3.098781 3.453503 4.538533 16 O 6.009796 4.930398 4.003707 4.578113 5.805443 17 O 4.934419 4.298830 3.206256 2.904617 3.868202 18 H 4.922912 4.227038 2.779946 2.148962 3.452846 19 H 4.046347 2.703309 2.140401 3.486964 4.664928 6 7 8 9 10 6 C 0.000000 7 H 4.930506 0.000000 8 H 2.182776 5.562639 0.000000 9 H 3.442303 3.716614 2.491972 0.000000 10 C 4.223169 1.081116 4.575304 2.640470 0.000000 11 C 3.673270 2.719540 5.301070 4.656788 2.942404 12 H 2.131019 4.937408 4.305012 5.011740 4.659158 13 H 1.088226 6.013437 2.458327 4.305988 5.309230 14 H 4.037757 3.745501 5.929045 5.610088 4.023119 15 S 5.145137 2.727390 5.788238 4.318673 2.717334 16 O 6.398930 2.939147 6.832883 4.985626 3.165809 17 O 4.746873 3.061157 5.904795 4.901883 3.214385 18 H 4.604716 2.109970 6.007222 4.933207 2.709150 19 H 4.881754 1.795133 4.766380 2.439802 1.080854 11 12 13 14 15 11 C 0.000000 12 H 2.632195 0.000000 13 H 4.570467 2.494832 0.000000 14 H 1.081589 2.426490 4.756962 0.000000 15 S 3.450652 5.138093 6.104148 4.201247 0.000000 16 O 4.439472 6.432181 7.399290 5.226914 1.415270 17 O 2.568709 4.208444 5.632791 3.054413 1.417805 18 H 1.080995 3.713129 5.562834 1.799283 3.170508 19 H 4.022915 5.614099 5.940052 5.103220 3.146956 16 17 18 19 16 O 0.000000 17 O 2.593119 0.000000 18 H 3.862074 2.472737 0.000000 19 H 3.259235 3.986987 3.733396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256560 0.6449054 0.5674520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8820094568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967794882996E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124052 -0.000118201 -0.000382892 2 6 0.000037301 0.000043809 0.000019560 3 6 0.000455973 0.000157058 0.000499156 4 6 0.000689628 0.000124646 0.000551799 5 6 0.000645055 -0.000067691 0.000353667 6 6 0.000190093 -0.000159841 -0.000155546 7 1 0.000063681 0.000040887 0.000073464 8 1 -0.000046850 -0.000010649 -0.000067291 9 1 -0.000014739 0.000008974 -0.000005746 10 6 0.000723784 0.000297902 0.001070533 11 6 0.001068916 0.000241796 0.000985798 12 1 0.000078659 -0.000012997 0.000048999 13 1 0.000005507 -0.000024593 -0.000032091 14 1 0.000122372 0.000005462 0.000128121 15 16 -0.002313521 0.000256853 -0.001778054 16 8 -0.000109882 -0.001054641 -0.000263026 17 8 -0.001613154 0.000212639 -0.001235218 18 1 0.000081978 0.000028685 0.000071920 19 1 0.000059252 0.000029902 0.000116846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313521 RMS 0.000593202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005229159 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 3.76911 # 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 2.757026 -1.156172 -0.473404 2 6 0 1.623426 -1.555658 0.136301 3 6 0 0.675895 -0.597358 0.728598 4 6 0 1.005662 0.844645 0.603289 5 6 0 2.251100 1.195704 -0.096581 6 6 0 3.078847 0.259125 -0.599504 7 1 0 -1.130302 -0.408365 1.878559 8 1 0 3.466326 -1.868906 -0.892998 9 1 0 1.370857 -2.611296 0.233089 10 6 0 -0.444732 -1.040280 1.331555 11 6 0 0.200778 1.818396 1.067214 12 1 0 2.471237 2.260025 -0.189402 13 1 0 4.002125 0.520121 -1.113036 14 1 0 0.409435 2.871390 0.935570 15 16 0 -2.060843 -0.145465 -0.692895 16 8 0 -3.230537 -0.746536 -0.171409 17 8 0 -1.590824 1.191098 -0.709916 18 1 0 -0.728136 1.640932 1.590748 19 1 0 -0.702557 -2.087096 1.407734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472063 0.000000 4 C 2.868765 2.522135 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456893 2.439897 2.876038 2.467315 1.347323 7 H 4.604592 3.454673 2.149530 2.785442 4.231796 8 H 1.089567 2.133978 3.468849 3.956906 3.391592 9 H 2.130253 1.089738 2.187337 3.494845 3.921321 10 C 3.677303 2.443670 1.347420 2.487359 3.782420 11 C 4.213783 3.778197 2.485210 1.345829 2.438439 12 H 3.439875 3.922284 3.497230 2.186224 1.090805 13 H 2.183887 3.395278 3.962850 3.468412 2.134405 14 H 4.870077 4.659545 3.485119 2.138596 2.695364 15 S 4.927632 4.031134 3.116823 3.473307 4.554907 16 O 6.009152 4.930549 4.011544 4.591013 5.816033 17 O 4.946657 4.311862 3.225820 2.930235 3.890575 18 H 4.922486 4.226518 2.779308 2.148302 3.452702 19 H 4.046482 2.703547 2.140252 3.487155 4.665172 6 7 8 9 10 6 C 0.000000 7 H 4.929836 0.000000 8 H 2.182841 5.562707 0.000000 9 H 3.442347 3.717025 2.492028 0.000000 10 C 4.222919 1.080989 4.575110 2.640280 0.000000 11 C 3.673222 2.718183 5.301173 4.656932 2.942548 12 H 2.130957 4.936381 4.305035 5.011896 4.659206 13 H 1.088245 6.012781 2.458241 4.305972 5.308993 14 H 4.038086 3.743904 5.929473 5.610495 4.023378 15 S 5.156435 2.747253 5.793089 4.326006 2.740603 16 O 6.403354 2.954271 6.828498 4.981343 3.178978 17 O 4.763044 3.077429 5.913706 4.911111 3.234220 18 H 4.604315 2.108125 6.006786 4.932591 2.708579 19 H 4.881882 1.795211 4.766609 2.440005 1.080787 11 12 13 14 15 11 C 0.000000 12 H 2.632320 0.000000 13 H 4.570476 2.494791 0.000000 14 H 1.081511 2.427006 4.757381 0.000000 15 S 3.474142 5.155545 6.113845 4.225587 0.000000 16 O 4.459483 6.445927 7.402870 5.250161 1.414715 17 O 2.600294 4.232479 5.647459 3.087400 1.416902 18 H 1.080954 3.713247 5.562556 1.799265 3.190979 19 H 4.023038 5.614382 5.940193 5.103534 3.166625 16 17 18 19 16 O 0.000000 17 O 2.594817 0.000000 18 H 3.881651 2.497926 0.000000 19 H 3.268253 4.002501 3.732606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143918 0.6413907 0.5654551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5061030768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996015108194E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120531 -0.000111169 -0.000351609 2 6 0.000027794 0.000045041 0.000017297 3 6 0.000424810 0.000152555 0.000458616 4 6 0.000650578 0.000117174 0.000512195 5 6 0.000614300 -0.000068839 0.000334550 6 6 0.000183601 -0.000153288 -0.000132873 7 1 0.000059180 0.000038827 0.000068885 8 1 -0.000045262 -0.000009405 -0.000061549 9 1 -0.000014961 0.000009177 -0.000005378 10 6 0.000647422 0.000292195 0.000947435 11 6 0.000988607 0.000226569 0.000883329 12 1 0.000075130 -0.000013561 0.000046703 13 1 0.000006110 -0.000023603 -0.000027937 14 1 0.000111407 0.000006113 0.000111192 15 16 -0.002126345 0.000214186 -0.001618371 16 8 -0.000081573 -0.000986507 -0.000249761 17 8 -0.001528640 0.000208043 -0.001102567 18 1 0.000077517 0.000027490 0.000068601 19 1 0.000050857 0.000029002 0.000101243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126345 RMS 0.000545261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307265 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.03836 # 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 2.755581 -1.157565 -0.477547 2 6 0 1.623748 -1.555199 0.136446 3 6 0 0.680715 -0.595543 0.734084 4 6 0 1.013284 0.846221 0.609414 5 6 0 2.258398 1.195015 -0.092561 6 6 0 3.081212 0.257216 -0.601092 7 1 0 -1.122473 -0.402516 1.887025 8 1 0 3.460883 -1.871216 -0.902222 9 1 0 1.368711 -2.610344 0.232235 10 6 0 -0.437081 -1.036742 1.342695 11 6 0 0.212614 1.820994 1.077636 12 1 0 2.481909 2.258850 -0.182723 13 1 0 4.003556 0.516650 -1.117124 14 1 0 0.425145 2.873718 0.950702 15 16 0 -2.070057 -0.144386 -0.700105 16 8 0 -3.231556 -0.755575 -0.173487 17 8 0 -1.604605 1.192867 -0.719549 18 1 0 -0.717454 1.644471 1.599368 19 1 0 -0.695944 -2.083063 1.421278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472217 0.000000 4 C 2.869189 2.522535 1.484867 0.000000 5 C 2.435167 2.831767 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 4.604411 3.454697 2.148958 2.784437 4.230976 8 H 1.089540 2.133954 3.469030 3.957303 3.391651 9 H 2.130203 1.089748 2.187376 3.495202 3.921453 10 C 3.677088 2.443533 1.347046 2.487330 3.782369 11 C 4.213916 3.778335 2.485316 1.345543 2.438533 12 H 3.440016 3.922407 3.497484 2.186289 1.090793 13 H 2.183917 3.395214 3.962981 3.468613 2.134358 14 H 4.870531 4.659932 3.485400 2.138488 2.695786 15 S 4.935874 4.041585 3.134835 3.493299 4.571503 16 O 6.008316 4.930460 4.019349 4.604059 5.826745 17 O 4.959266 4.325143 3.245635 2.956290 3.913555 18 H 4.922088 4.226021 2.778714 2.147712 3.452584 19 H 4.046617 2.703776 2.140127 3.487304 4.665367 6 7 8 9 10 6 C 0.000000 7 H 4.929192 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442382 3.717369 2.492084 0.000000 10 C 4.222680 1.080879 4.574945 2.640119 0.000000 11 C 3.673198 2.716903 5.301274 4.657040 2.942621 12 H 2.130900 4.935412 4.305057 5.012030 4.659220 13 H 1.088262 6.012150 2.458166 4.305957 5.308766 14 H 4.038421 3.742396 5.929877 5.610833 4.023530 15 S 5.167849 2.767271 5.797766 4.333051 2.763320 16 O 6.407779 2.969612 6.823815 4.976669 3.191701 17 O 4.779787 3.093853 5.922934 4.920459 3.253785 18 H 4.603951 2.106404 6.006372 4.931996 2.708023 19 H 4.881987 1.795296 4.766837 2.440215 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.632475 0.000000 13 H 4.570507 2.494750 0.000000 14 H 1.081439 2.427549 4.757805 0.000000 15 S 3.497667 5.173358 6.123696 4.249724 0.000000 16 O 4.479546 6.459918 7.406474 5.273238 1.414199 17 O 2.631863 4.257241 5.662757 3.120078 1.416076 18 H 1.080922 3.713386 5.562306 1.799264 3.212027 19 H 4.023087 5.614604 5.940311 5.103721 3.185423 16 17 18 19 16 O 0.000000 17 O 2.596456 0.000000 18 H 3.901788 2.523561 0.000000 19 H 3.276406 4.017528 3.731848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033998 0.6378903 0.5634318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1334176589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102197131780E-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=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114755 -0.000104343 -0.000319512 2 6 0.000018435 0.000045692 0.000013542 3 6 0.000393446 0.000147415 0.000418527 4 6 0.000611480 0.000110479 0.000473289 5 6 0.000582032 -0.000069165 0.000312921 6 6 0.000177677 -0.000146845 -0.000111493 7 1 0.000055048 0.000036675 0.000064442 8 1 -0.000043168 -0.000008313 -0.000055693 9 1 -0.000015191 0.000009343 -0.000005340 10 6 0.000580228 0.000283787 0.000840083 11 6 0.000917871 0.000212965 0.000796037 12 1 0.000071272 -0.000013930 0.000043825 13 1 0.000006717 -0.000022635 -0.000024050 14 1 0.000102148 0.000006445 0.000097355 15 16 -0.001955015 0.000177241 -0.001474726 16 8 -0.000055771 -0.000921384 -0.000236248 17 8 -0.001449656 0.000202229 -0.000986171 18 1 0.000073480 0.000026390 0.000065305 19 1 0.000043725 0.000027954 0.000087908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955015 RMS 0.000501859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005447244 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.30761 # 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 2.754107 -1.158983 -0.481619 2 6 0 1.623967 -1.554693 0.136553 3 6 0 0.685553 -0.593630 0.739507 4 6 0 1.021062 0.847816 0.615541 5 6 0 2.265871 1.194273 -0.088488 6 6 0 3.083708 0.255220 -0.602546 7 1 0 -1.114533 -0.396580 1.895616 8 1 0 3.455342 -1.873591 -0.911324 9 1 0 1.366348 -2.609315 0.231293 10 6 0 -0.429642 -1.033025 1.353439 11 6 0 0.224546 1.823669 1.087867 12 1 0 2.492869 2.257581 -0.175959 13 1 0 4.005186 0.513036 -1.120965 14 1 0 0.440814 2.876068 0.965182 15 16 0 -2.079239 -0.143395 -0.707253 16 8 0 -3.232428 -0.764764 -0.175599 17 8 0 -1.618783 1.194754 -0.728917 18 1 0 -0.706407 1.648208 1.608324 19 1 0 -0.689755 -2.078825 1.434071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869573 2.522890 1.485160 0.000000 5 C 2.435311 2.831872 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467674 1.347195 7 H 4.604225 3.454695 2.148424 2.783501 4.230203 8 H 1.089514 2.133934 3.469189 3.957662 3.391709 9 H 2.130160 1.089757 2.187407 3.495515 3.921566 10 C 3.676896 2.443412 1.346715 2.487288 3.782301 11 C 4.214045 3.778453 2.485401 1.345295 2.438639 12 H 3.440143 3.922511 3.497696 2.186350 1.090781 13 H 2.183943 3.395152 3.963084 3.468794 2.134317 14 H 4.870954 4.660270 3.485632 2.138397 2.696199 15 S 4.944044 4.051853 3.152761 3.513424 4.588268 16 O 6.007300 4.930111 4.027068 4.617195 5.837525 17 O 4.972264 4.338655 3.265663 2.982736 3.937091 18 H 4.921722 4.225557 2.778171 2.147183 3.452487 19 H 4.046747 2.703993 2.140022 3.487422 4.665521 6 7 8 9 10 6 C 0.000000 7 H 4.928579 0.000000 8 H 2.182955 5.562754 0.000000 9 H 3.442408 3.717653 2.492139 0.000000 10 C 4.222450 1.080784 4.574801 2.639978 0.000000 11 C 3.673192 2.715713 5.301371 4.657121 2.942651 12 H 2.130849 4.934506 4.305078 5.012143 4.659208 13 H 1.088278 6.011547 2.458102 4.305942 5.308548 14 H 4.038750 3.740994 5.930254 5.611117 4.023611 15 S 5.179371 2.787416 5.802311 4.339782 2.785510 16 O 6.412193 2.985124 6.818875 4.971586 3.203986 17 O 4.797095 3.110432 5.932517 4.929904 3.273113 18 H 4.603622 2.104818 6.005985 4.931433 2.707503 19 H 4.882069 1.795386 4.767056 2.440421 1.080675 11 12 13 14 15 11 C 0.000000 12 H 2.632646 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081372 2.428098 4.758222 0.000000 15 S 3.521253 5.191448 6.133702 4.273741 0.000000 16 O 4.499667 6.474071 7.410098 5.296200 1.413718 17 O 2.663476 4.282645 5.678686 3.152575 1.415320 18 H 1.080896 3.713539 5.562082 1.799275 3.233637 19 H 4.023092 5.614776 5.940406 5.103823 3.203409 16 17 18 19 16 O 0.000000 17 O 2.598023 0.000000 18 H 3.922447 2.549657 0.000000 19 H 3.283745 4.032113 3.731142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926739 0.6344081 0.5613846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7640560927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104588742100E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107496 -0.000097807 -0.000287910 2 6 0.000009608 0.000045845 0.000009188 3 6 0.000362916 0.000141812 0.000380209 4 6 0.000573171 0.000104377 0.000436026 5 6 0.000549059 -0.000068779 0.000289987 6 6 0.000172064 -0.000140624 -0.000091948 7 1 0.000051293 0.000034513 0.000060196 8 1 -0.000040748 -0.000007373 -0.000049980 9 1 -0.000015381 0.000009480 -0.000005487 10 6 0.000521317 0.000273736 0.000746857 11 6 0.000855049 0.000200195 0.000721611 12 1 0.000067222 -0.000014098 0.000040595 13 1 0.000007271 -0.000021694 -0.000020516 14 1 0.000094202 0.000006503 0.000085996 15 16 -0.001799443 0.000146142 -0.001346312 16 8 -0.000032199 -0.000859835 -0.000222850 17 8 -0.001375420 0.000195465 -0.000884371 18 1 0.000069822 0.000025293 0.000062137 19 1 0.000037692 0.000026849 0.000076573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799443 RMS 0.000462711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005631204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.57686 # 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 2.752624 -1.160425 -0.485584 2 6 0 1.624078 -1.554144 0.136610 3 6 0 0.690383 -0.591631 0.744839 4 6 0 1.028965 0.849426 0.621642 5 6 0 2.273480 1.193479 -0.084404 6 6 0 3.086333 0.253141 -0.603856 7 1 0 -1.106499 -0.390570 1.904317 8 1 0 3.449756 -1.876024 -0.920223 9 1 0 1.363763 -2.608212 0.230236 10 6 0 -0.422403 -1.029152 1.363813 11 6 0 0.236587 1.826414 1.097950 12 1 0 2.504046 2.256223 -0.169204 13 1 0 4.007017 0.509286 -1.124542 14 1 0 0.456493 2.878439 0.979127 15 16 0 -2.088382 -0.142482 -0.714343 16 8 0 -3.233139 -0.774083 -0.177732 17 8 0 -1.633344 1.196753 -0.738035 18 1 0 -0.695004 1.652127 1.617620 19 1 0 -0.683960 -2.074409 1.446173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869922 2.523205 1.485416 0.000000 5 C 2.435444 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876316 2.467826 1.347143 7 H 4.604034 3.454670 2.147928 2.782633 4.229477 8 H 1.089489 2.133918 3.469329 3.957987 3.391765 9 H 2.130123 1.089766 2.187432 3.495791 3.921663 10 C 3.676724 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778555 2.485470 1.345079 2.438750 12 H 3.440258 3.922596 3.497873 2.186408 1.090769 13 H 2.183966 3.395092 3.963164 3.468955 2.134281 14 H 4.871347 4.660567 3.485826 2.138320 2.696597 15 S 4.952160 4.061930 3.170565 3.533637 4.605156 16 O 6.006113 4.929490 4.034656 4.630368 5.848321 17 O 4.985654 4.352383 3.285869 3.009526 3.961126 18 H 4.921388 4.225128 2.777677 2.146711 3.452411 19 H 4.046871 2.704195 2.139935 3.487517 4.665641 6 7 8 9 10 6 C 0.000000 7 H 4.927994 0.000000 8 H 2.183004 5.562739 0.000000 9 H 3.442426 3.717886 2.492193 0.000000 10 C 4.222230 1.080703 4.574673 2.639852 0.000000 11 C 3.673198 2.714613 5.301465 4.657185 2.942654 12 H 2.130802 4.933663 4.305097 5.012238 4.659177 13 H 1.088294 6.010971 2.458046 4.305928 5.308340 14 H 4.039070 3.739698 5.930605 5.611357 4.023644 15 S 5.190992 2.807672 5.806766 4.346189 2.807206 16 O 6.416580 3.000768 6.813711 4.966083 3.215845 17 O 4.814952 3.127168 5.942480 4.939430 3.292233 18 H 4.603327 2.103362 6.005625 4.930908 2.707026 19 H 4.882132 1.795480 4.767264 2.440619 1.080628 11 12 13 14 15 11 C 0.000000 12 H 2.632828 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428640 4.758627 0.000000 15 S 3.544918 5.209737 6.143856 4.297697 0.000000 16 O 4.519840 6.488306 7.413727 5.319082 1.413272 17 O 2.695173 4.308601 5.695233 3.184986 1.414628 18 H 1.080877 3.713703 5.561883 1.799294 3.255791 19 H 4.023070 5.614908 5.940482 5.103868 3.220648 16 17 18 19 16 O 0.000000 17 O 2.599515 0.000000 18 H 3.943592 2.576229 0.000000 19 H 3.290324 4.046307 3.730494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822058 0.6309476 0.5593167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3981346611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106796700622E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099491 -0.000091613 -0.000257787 2 6 0.000001687 0.000045568 0.000004995 3 6 0.000333918 0.000135861 0.000344550 4 6 0.000536226 0.000098701 0.000401069 5 6 0.000516055 -0.000067814 0.000266766 6 6 0.000166444 -0.000134638 -0.000074674 7 1 0.000047899 0.000032384 0.000056179 8 1 -0.000038156 -0.000006574 -0.000044574 9 1 -0.000015477 0.000009590 -0.000005685 10 6 0.000469783 0.000262676 0.000666117 11 6 0.000798668 0.000187842 0.000657801 12 1 0.000063105 -0.000014080 0.000037219 13 1 0.000007724 -0.000020776 -0.000017384 14 1 0.000087272 0.000006342 0.000076596 15 16 -0.001658883 0.000120618 -0.001232050 16 8 -0.000010582 -0.000801981 -0.000209860 17 8 -0.001305269 0.000188010 -0.000795348 18 1 0.000066471 0.000024152 0.000059104 19 1 0.000032601 0.000025730 0.000066967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658883 RMS 0.000427451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005847549 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 4.84612 # 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 2.751149 -1.161889 -0.489414 2 6 0 1.624082 -1.553554 0.136613 3 6 0 0.695187 -0.589553 0.750063 4 6 0 1.036966 0.851050 0.627699 5 6 0 2.281191 1.192636 -0.080346 6 6 0 3.089078 0.250985 -0.605022 7 1 0 -1.098381 -0.384498 1.913113 8 1 0 3.444167 -1.878510 -0.928864 9 1 0 1.360960 -2.607039 0.229057 10 6 0 -0.415350 -1.025145 1.373845 11 6 0 0.248741 1.829220 1.107920 12 1 0 2.515375 2.254782 -0.162529 13 1 0 4.009042 0.505411 -1.127853 14 1 0 0.472211 2.880829 0.992634 15 16 0 -2.097483 -0.141640 -0.721381 16 8 0 -3.233678 -0.783515 -0.179879 17 8 0 -1.648270 1.198857 -0.746916 18 1 0 -0.683258 1.656206 1.627252 19 1 0 -0.678528 -2.069836 1.457648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870242 2.523487 1.485639 0.000000 5 C 2.435567 2.832035 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 4.603841 3.454627 2.147468 2.781829 4.228798 8 H 1.089465 2.133904 3.469451 3.958282 3.391818 9 H 2.130091 1.089776 2.187453 3.496036 3.921746 10 C 3.676568 2.443204 1.346156 2.487179 3.782136 11 C 4.214292 3.778645 2.485526 1.344890 2.438866 12 H 3.440361 3.922666 3.498021 2.186462 1.090756 13 H 2.183984 3.395032 3.963224 3.469101 2.134250 14 H 4.871714 4.660830 3.485988 2.138254 2.696978 15 S 4.960237 4.071818 3.188225 3.553902 4.622121 16 O 6.004760 4.928586 4.042078 4.643532 5.859083 17 O 4.999432 4.366312 3.306229 3.036615 3.985601 18 H 4.921086 4.224735 2.777230 2.146289 3.452353 19 H 4.046986 2.704384 2.139861 3.487593 4.665735 6 7 8 9 10 6 C 0.000000 7 H 4.927439 0.000000 8 H 2.183051 5.562701 0.000000 9 H 3.442439 3.718076 2.492246 0.000000 10 C 4.222019 1.080634 4.574557 2.639736 0.000000 11 C 3.673215 2.713599 5.301556 4.657234 2.942640 12 H 2.130760 4.932881 4.305116 5.012317 4.659132 13 H 1.088310 6.010423 2.457998 4.305913 5.308139 14 H 4.039378 3.738502 5.930934 5.611561 4.023645 15 S 5.202702 2.828028 5.811166 4.352281 2.828448 16 O 6.420918 3.016509 6.808348 4.960158 3.227292 17 O 4.833328 3.144066 5.952832 4.949024 3.311179 18 H 4.603066 2.102027 6.005296 4.930419 2.706591 19 H 4.882179 1.795575 4.767458 2.440805 1.080586 11 12 13 14 15 11 C 0.000000 12 H 2.633016 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429167 4.759018 0.000000 15 S 3.568668 5.228155 6.154148 4.321630 0.000000 16 O 4.540050 6.502550 7.417343 5.341893 1.412858 17 O 2.726981 4.335023 5.712369 3.217375 1.413993 18 H 1.080861 3.713874 5.561710 1.799319 3.278468 19 H 4.023031 5.615007 5.940540 5.103874 3.237212 16 17 18 19 16 O 0.000000 17 O 2.600933 0.000000 18 H 3.965174 2.603284 0.000000 19 H 3.296197 4.060155 3.729904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719842 0.6275118 0.5572315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0357738935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108839191550E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091328 -0.000085794 -0.000229798 2 6 -0.000005043 0.000044911 0.000001506 3 6 0.000306922 0.000129643 0.000312137 4 6 0.000500988 0.000093317 0.000368787 5 6 0.000483573 -0.000066417 0.000244031 6 6 0.000160519 -0.000128833 -0.000059916 7 1 0.000044831 0.000030300 0.000052404 8 1 -0.000035528 -0.000005892 -0.000039591 9 1 -0.000015444 0.000009665 -0.000005834 10 6 0.000424740 0.000250985 0.000596325 11 6 0.000747465 0.000175711 0.000602568 12 1 0.000059017 -0.000013905 0.000033850 13 1 0.000008031 -0.000019877 -0.000014682 14 1 0.000081120 0.000006023 0.000068718 15 16 -0.001532177 0.000100183 -0.001130744 16 8 0.000009297 -0.000747687 -0.000197496 17 8 -0.001238658 0.000180100 -0.000717272 18 1 0.000063360 0.000022951 0.000056173 19 1 0.000028315 0.000024615 0.000058834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532177 RMS 0.000395677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006095155 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.11537 # 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 2.749693 -1.163374 -0.493095 2 6 0 1.623985 -1.552927 0.136566 3 6 0 0.699956 -0.587410 0.755174 4 6 0 1.045044 0.852680 0.633700 5 6 0 2.288971 1.191748 -0.076340 6 6 0 3.091932 0.248759 -0.606051 7 1 0 -1.090189 -0.378378 1.921995 8 1 0 3.438603 -1.881041 -0.937212 9 1 0 1.357953 -2.605800 0.227764 10 6 0 -0.408469 -1.021022 1.383565 11 6 0 0.261004 1.832072 1.117803 12 1 0 2.526798 2.253264 -0.155992 13 1 0 4.011243 0.501419 -1.130915 14 1 0 0.487981 2.883228 1.005777 15 16 0 -2.106540 -0.140854 -0.728376 16 8 0 -3.234032 -0.793042 -0.182033 17 8 0 -1.663537 1.201061 -0.755574 18 1 0 -0.671190 1.660418 1.637212 19 1 0 -0.673423 -2.065131 1.468558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523740 1.485833 0.000000 5 C 2.435682 2.832098 2.526220 1.471896 0.000000 6 C 1.457397 2.439759 2.876397 2.468087 1.347059 7 H 4.603647 3.454571 2.147041 2.781084 4.228163 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496253 3.921816 10 C 3.676425 2.443112 1.345920 2.487119 3.782044 11 C 4.214411 3.778725 2.485572 1.344724 2.438984 12 H 3.440456 3.922723 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963268 3.469234 2.134221 14 H 4.872057 4.661063 3.486124 2.138196 2.697341 15 S 4.968289 4.081530 3.205737 3.574191 4.639126 16 O 6.003238 4.927399 4.049309 4.656642 5.869764 17 O 5.013586 4.380429 3.326723 3.063962 4.010457 18 H 4.920817 4.224376 2.776826 2.145911 3.452313 19 H 4.047093 2.704558 2.139800 3.487655 4.665806 6 7 8 9 10 6 C 0.000000 7 H 4.926912 0.000000 8 H 2.183094 5.562645 0.000000 9 H 3.442447 3.718229 2.492298 0.000000 10 C 4.221816 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712662 5.301644 4.657271 2.942613 12 H 2.130720 4.932156 4.305133 5.012382 4.659075 13 H 1.088324 6.009901 2.457957 4.305899 5.307946 14 H 4.039675 3.737399 5.931242 5.611736 4.023620 15 S 5.214487 2.848483 5.815537 4.358082 2.849287 16 O 6.425182 3.032317 6.802801 4.953822 3.238345 17 O 4.852187 3.161129 5.963571 4.958684 3.329980 18 H 4.602835 2.100798 6.004997 4.929967 2.706193 19 H 4.882211 1.795671 4.767638 2.440979 1.080549 11 12 13 14 15 11 C 0.000000 12 H 2.633207 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429678 4.759395 0.000000 15 S 3.592502 5.246641 6.164561 4.345560 0.000000 16 O 4.560271 6.516734 7.420917 5.364628 1.412473 17 O 2.758908 4.361827 5.730052 3.249780 1.413409 18 H 1.080849 3.714050 5.561562 1.799347 3.301638 19 H 4.022980 5.615078 5.940583 5.103849 3.253180 16 17 18 19 16 O 0.000000 17 O 2.602278 0.000000 18 H 3.987139 2.630815 0.000000 19 H 3.301421 4.073708 3.729365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619952 0.6241030 0.5551325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6770833542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110732224078E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083438 -0.000080341 -0.000204300 2 6 -0.000010440 0.000043924 -0.000000952 3 6 0.000282179 0.000123199 0.000283219 4 6 0.000467645 0.000088101 0.000339321 5 6 0.000451985 -0.000064725 0.000222307 6 6 0.000154087 -0.000123153 -0.000047731 7 1 0.000042056 0.000028268 0.000048879 8 1 -0.000032967 -0.000005301 -0.000035083 9 1 -0.000015258 0.000009698 -0.000005867 10 6 0.000385393 0.000238872 0.000536088 11 6 0.000700386 0.000163748 0.000554143 12 1 0.000055029 -0.000013608 0.000030604 13 1 0.000008162 -0.000018989 -0.000012416 14 1 0.000075563 0.000005595 0.000062012 15 16 -0.001418020 0.000084238 -0.001041156 16 8 0.000027638 -0.000696672 -0.000185930 17 8 -0.001175139 0.000171939 -0.000648383 18 1 0.000060422 0.000021697 0.000053294 19 1 0.000024716 0.000023507 0.000051953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418020 RMS 0.000366984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006376556 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.38463 # 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 2.748261 -1.164877 -0.496619 2 6 0 1.623796 -1.552269 0.136480 3 6 0 0.704685 -0.585212 0.760177 4 6 0 1.053180 0.854312 0.639640 5 6 0 2.296793 1.190816 -0.072408 6 6 0 3.094878 0.246469 -0.606959 7 1 0 -1.081930 -0.372225 1.930959 8 1 0 3.433085 -1.883612 -0.945252 9 1 0 1.354767 -2.604501 0.226378 10 6 0 -0.401740 -1.016807 1.393010 11 6 0 0.273366 1.834955 1.127616 12 1 0 2.538266 2.251675 -0.149632 13 1 0 4.013594 0.497323 -1.133754 14 1 0 0.503801 2.885625 1.018607 15 16 0 -2.115555 -0.140110 -0.735342 16 8 0 -3.234188 -0.802649 -0.184189 17 8 0 -1.679119 1.203359 -0.764018 18 1 0 -0.658825 1.664733 1.647480 19 1 0 -0.668610 -2.060314 1.478969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870803 2.523967 1.486004 0.000000 5 C 2.435789 2.832150 2.526317 1.472012 0.000000 6 C 1.457469 2.439722 2.876417 2.468200 1.347024 7 H 4.603455 3.454506 2.146646 2.780394 4.227570 8 H 1.089420 2.133884 3.469654 3.958796 3.391921 9 H 2.130040 1.089794 2.187482 3.496446 3.921877 10 C 3.676293 2.443028 1.345708 2.487056 3.781948 11 C 4.214527 3.778796 2.485609 1.344578 2.439104 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469355 2.134197 14 H 4.872379 4.661271 3.486238 2.138145 2.697686 15 S 4.976328 4.091089 3.223111 3.594486 4.656142 16 O 6.001543 4.925928 4.056332 4.669661 5.880318 17 O 5.028095 4.394728 3.347339 3.091528 4.035636 18 H 4.920579 4.224049 2.776458 2.145573 3.452288 19 H 4.047192 2.704720 2.139749 3.487704 4.665858 6 7 8 9 10 6 C 0.000000 7 H 4.926412 0.000000 8 H 2.183134 5.562575 0.000000 9 H 3.442451 3.718352 2.492349 0.000000 10 C 4.221620 1.080524 4.574353 2.639531 0.000000 11 C 3.673277 2.711795 5.301731 4.657298 2.942575 12 H 2.130684 4.931484 4.305150 5.012435 4.659008 13 H 1.088339 6.009405 2.457921 4.305884 5.307759 14 H 4.039961 3.736378 5.931532 5.611886 4.023576 15 S 5.226330 2.869045 5.819903 4.363629 2.869780 16 O 6.429343 3.048168 6.797075 4.947095 3.249028 17 O 4.871483 3.178364 5.974685 4.968415 3.348672 18 H 4.602635 2.099661 6.004727 4.929548 2.705828 19 H 4.882231 1.795765 4.767806 2.441143 1.080516 11 12 13 14 15 11 C 0.000000 12 H 2.633399 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430169 4.759758 0.000000 15 S 3.616412 5.265144 6.175072 4.369490 0.000000 16 O 4.580472 6.530798 7.424415 5.387267 1.412114 17 O 2.790948 4.388938 5.748232 3.282212 1.412872 18 H 1.080840 3.714230 5.561440 1.799378 3.325261 19 H 4.022920 5.615126 5.940611 5.103802 3.268640 16 17 18 19 16 O 0.000000 17 O 2.603556 0.000000 18 H 4.009424 2.658795 0.000000 19 H 3.306056 4.087014 3.728870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522222 0.6207233 0.5530234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3221522362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112489735962E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076109 -0.000075249 -0.000181419 2 6 -0.000014441 0.000042639 -0.000002256 3 6 0.000259744 0.000116556 0.000257819 4 6 0.000436245 0.000082978 0.000312610 5 6 0.000421573 -0.000062859 0.000201915 6 6 0.000147029 -0.000117534 -0.000038022 7 1 0.000039545 0.000026286 0.000045609 8 1 -0.000030540 -0.000004775 -0.000031059 9 1 -0.000014912 0.000009677 -0.000005751 10 6 0.000351066 0.000226471 0.000484197 11 6 0.000656569 0.000151963 0.000511027 12 1 0.000051187 -0.000013224 0.000027549 13 1 0.000008109 -0.000018104 -0.000010563 14 1 0.000070459 0.000005104 0.000056199 15 16 -0.001315091 0.000072197 -0.000962063 16 8 0.000044598 -0.000648625 -0.000175288 17 8 -0.001114336 0.000163691 -0.000587075 18 1 0.000057596 0.000020400 0.000050424 19 1 0.000021711 0.000022406 0.000046148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315091 RMS 0.000340987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006702507 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.65389 # 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 2.746857 -1.166397 -0.499987 2 6 0 1.623530 -1.551586 0.136374 3 6 0 0.709376 -0.582973 0.765087 4 6 0 1.061357 0.855938 0.645518 5 6 0 2.304630 1.189843 -0.068564 6 6 0 3.097894 0.244121 -0.607764 7 1 0 -1.073607 -0.366056 1.940005 8 1 0 3.427622 -1.886217 -0.952985 9 1 0 1.351431 -2.603151 0.224933 10 6 0 -0.395143 -1.012519 1.402220 11 6 0 0.285810 1.837853 1.137366 12 1 0 2.549739 2.250021 -0.143474 13 1 0 4.016064 0.493136 -1.136409 14 1 0 0.519658 2.888010 1.031158 15 16 0 -2.124532 -0.139394 -0.742296 16 8 0 -3.234133 -0.812319 -0.186345 17 8 0 -1.694991 1.205747 -0.772250 18 1 0 -0.646199 1.669123 1.658026 19 1 0 -0.664048 -2.055410 1.488952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871051 2.524171 1.486153 0.000000 5 C 2.435889 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 4.603266 3.454434 2.146279 2.779755 4.227015 8 H 1.089399 2.133876 3.469738 3.959020 3.391969 9 H 2.130020 1.089803 2.187492 3.496617 3.921929 10 C 3.676172 2.442950 1.345516 2.486991 3.781849 11 C 4.214641 3.778859 2.485638 1.344449 2.439225 12 H 3.440620 3.922804 3.498324 2.186609 1.090719 13 H 2.184025 3.394861 3.963317 3.469465 2.134175 14 H 4.872682 4.661457 3.486331 2.138099 2.698015 15 S 4.984363 4.100526 3.240371 3.614775 4.673142 16 O 5.999666 4.924181 4.063138 4.682554 5.890706 17 O 5.042936 4.409202 3.368071 3.119277 4.061083 18 H 4.920368 4.223750 2.776123 2.145271 3.452277 19 H 4.047283 2.704870 2.139707 3.487743 4.665894 6 7 8 9 10 6 C 0.000000 7 H 4.925938 0.000000 8 H 2.183171 5.562495 0.000000 9 H 3.442451 3.718451 2.492399 0.000000 10 C 4.221432 1.080482 4.574262 2.639439 0.000000 11 C 3.673319 2.710989 5.301816 4.657317 2.942528 12 H 2.130651 4.930860 4.305165 5.012479 4.658934 13 H 1.088353 6.008934 2.457890 4.305869 5.307578 14 H 4.040236 3.735430 5.931805 5.612013 4.023515 15 S 5.238217 2.889733 5.824276 4.368975 2.889996 16 O 6.433368 3.064048 6.791169 4.940003 3.259368 17 O 4.891168 3.195780 5.986156 4.978228 3.367288 18 H 4.602463 2.098605 6.004485 4.929159 2.705489 19 H 4.882240 1.795857 4.767961 2.441295 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633592 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.081107 2.430641 4.760107 0.000000 15 S 3.640383 5.283625 6.185656 4.393410 0.000000 16 O 4.600611 6.544688 7.427799 5.409778 1.411780 17 O 2.823078 4.416288 5.766851 3.314658 1.412376 18 H 1.080832 3.714413 5.561341 1.799408 3.349291 19 H 4.022852 5.615156 5.940628 5.103737 3.283686 16 17 18 19 16 O 0.000000 17 O 2.604771 0.000000 18 H 4.031955 2.687178 0.000000 19 H 3.310171 4.100124 3.728411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426463 0.6173740 0.5509078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9710410907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114123774577E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069490 -0.000070505 -0.000161113 2 6 -0.000017102 0.000041086 -0.000002422 3 6 0.000239581 0.000109740 0.000235778 4 6 0.000406743 0.000077870 0.000288451 5 6 0.000392483 -0.000060916 0.000182999 6 6 0.000139351 -0.000111926 -0.000030562 7 1 0.000037270 0.000024361 0.000042602 8 1 -0.000028293 -0.000004295 -0.000027501 9 1 -0.000014416 0.000009594 -0.000005481 10 6 0.000321177 0.000213864 0.000439604 11 6 0.000615327 0.000140415 0.000472018 12 1 0.000047518 -0.000012786 0.000024724 13 1 0.000007879 -0.000017217 -0.000009082 14 1 0.000065708 0.000004581 0.000051071 15 16 -0.001222171 0.000063442 -0.000892252 16 8 0.000060323 -0.000603232 -0.000165674 17 8 -0.001055937 0.000155541 -0.000531941 18 1 0.000054831 0.000019082 0.000047521 19 1 0.000019218 0.000021302 0.000041258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222171 RMS 0.000317339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007082982 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 5.92315 # 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 2.745480 -1.167931 -0.503205 2 6 0 1.623204 -1.550883 0.136267 3 6 0 0.714036 -0.580705 0.769924 4 6 0 1.069562 0.857550 0.651338 5 6 0 2.312462 1.188829 -0.064816 6 6 0 3.100959 0.241721 -0.608489 7 1 0 -1.065217 -0.359888 1.949143 8 1 0 3.422218 -1.888848 -0.960425 9 1 0 1.347980 -2.601757 0.223466 10 6 0 -0.388653 -1.008181 1.411239 11 6 0 0.298316 1.840752 1.147051 12 1 0 2.561182 2.248306 -0.137534 13 1 0 4.018619 0.488869 -1.138922 14 1 0 0.535530 2.890369 1.043445 15 16 0 -2.133477 -0.138688 -0.749257 16 8 0 -3.233855 -0.822037 -0.188502 17 8 0 -1.711125 1.208223 -0.780270 18 1 0 -0.633350 1.673561 1.668806 19 1 0 -0.659694 -2.050441 1.498579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.603081 3.454359 2.145940 2.779161 4.226496 8 H 1.089378 2.133871 3.469812 3.959226 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921974 10 C 3.676058 2.442877 1.345341 2.486925 3.781747 11 C 4.214752 3.778915 2.485660 1.344336 2.439346 12 H 3.440692 3.922832 3.498391 2.186653 1.090707 13 H 2.184035 3.394806 3.963326 3.469566 2.134155 14 H 4.872967 4.661623 3.486407 2.138058 2.698327 15 S 4.992404 4.109878 3.257548 3.635054 4.690110 16 O 5.997593 4.922165 4.069725 4.695289 5.900890 17 O 5.058083 4.423851 3.388919 3.147173 4.086747 18 H 4.920184 4.223477 2.775816 2.145001 3.452278 19 H 4.047366 2.705009 2.139671 3.487773 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.925489 0.000000 8 H 2.183206 5.562407 0.000000 9 H 3.442449 3.718529 2.492449 0.000000 10 C 4.221250 1.080446 4.574178 2.639353 0.000000 11 C 3.673368 2.710238 5.301899 4.657327 2.942472 12 H 2.130621 4.930280 4.305180 5.012514 4.658855 13 H 1.088366 6.008487 2.457864 4.305855 5.307403 14 H 4.040501 3.734548 5.932063 5.612120 4.023441 15 S 5.250129 2.910579 5.828670 4.374179 2.910012 16 O 6.437223 3.079951 6.785076 4.932579 3.269402 17 O 4.911190 3.213388 5.997959 4.988142 3.385866 18 H 4.602316 2.097620 6.004269 4.928796 2.705173 19 H 4.882239 1.795947 4.768104 2.441438 1.080462 11 12 13 14 15 11 C 0.000000 12 H 2.633784 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431094 4.760445 0.000000 15 S 3.664394 5.302053 6.196285 4.417303 0.000000 16 O 4.620647 6.558357 7.431026 5.432118 1.411468 17 O 2.855261 4.443815 5.785850 3.347090 1.411918 18 H 1.080826 3.714597 5.561263 1.799439 3.373671 19 H 4.022777 5.615170 5.940633 5.103657 3.298424 16 17 18 19 16 O 0.000000 17 O 2.605926 0.000000 18 H 4.054655 2.715900 0.000000 19 H 3.313838 4.113095 3.727984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332476 0.6140564 0.5487888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6237772898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115644733616E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063622 -0.000066078 -0.000143229 2 6 -0.000018544 0.000039287 -0.000001563 3 6 0.000221547 0.000102767 0.000216805 4 6 0.000379043 0.000072747 0.000266567 5 6 0.000364794 -0.000058962 0.000165572 6 6 0.000131134 -0.000106332 -0.000025034 7 1 0.000035213 0.000022492 0.000039867 8 1 -0.000026239 -0.000003844 -0.000024371 9 1 -0.000013790 0.000009442 -0.000005068 10 6 0.000295255 0.000201117 0.000401417 11 6 0.000576133 0.000129172 0.000436150 12 1 0.000044033 -0.000012320 0.000022140 13 1 0.000007496 -0.000016329 -0.000007923 14 1 0.000061226 0.000004055 0.000046461 15 16 -0.001138130 0.000057494 -0.000830598 16 8 0.000074911 -0.000560253 -0.000157144 17 8 -0.000999727 0.000147593 -0.000481795 18 1 0.000052093 0.000017761 0.000044581 19 1 0.000017173 0.000020189 0.000037163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138130 RMS 0.000295736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537206 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.19241 # 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 2.744126 -1.169480 -0.506281 2 6 0 1.622833 -1.550169 0.136182 3 6 0 0.718672 -0.578424 0.774712 4 6 0 1.077784 0.859140 0.657102 5 6 0 2.320269 1.187776 -0.061169 6 6 0 3.104052 0.239276 -0.609157 7 1 0 -1.056751 -0.353740 1.958390 8 1 0 3.416870 -1.891499 -0.967591 9 1 0 1.344449 -2.600332 0.222019 10 6 0 -0.382241 -1.003814 1.420117 11 6 0 0.310857 1.843636 1.156661 12 1 0 2.572566 2.246535 -0.131816 13 1 0 4.021221 0.484537 -1.141337 14 1 0 0.551385 2.892693 1.055467 15 16 0 -2.142398 -0.137974 -0.756247 16 8 0 -3.233340 -0.831789 -0.190665 17 8 0 -1.727497 1.210788 -0.788069 18 1 0 -0.620325 1.678020 1.679768 19 1 0 -0.655500 -2.045432 1.507928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871491 2.524521 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 4.602902 3.454280 2.145625 2.778609 4.226010 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187505 3.496906 3.922013 10 C 3.675952 2.442808 1.345182 2.486858 3.781645 11 C 4.214860 3.778964 2.485674 1.344235 2.439467 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963327 3.469659 2.134138 14 H 4.873235 4.661771 3.486468 2.138020 2.698623 15 S 5.000461 4.119185 3.274684 3.655320 4.707031 16 O 5.995311 4.919890 4.076095 4.707838 5.910836 17 O 5.073509 4.438674 3.409883 3.175181 4.112581 18 H 4.920021 4.223224 2.775533 2.144758 3.452289 19 H 4.047442 2.705138 2.139642 3.487795 4.665930 6 7 8 9 10 6 C 0.000000 7 H 4.925063 0.000000 8 H 2.183239 5.562315 0.000000 9 H 3.442445 3.718591 2.492497 0.000000 10 C 4.221074 1.080416 4.574098 2.639273 0.000000 11 C 3.673421 2.709536 5.301980 4.657330 2.942409 12 H 2.130592 4.929740 4.305195 5.012543 4.658771 13 H 1.088379 6.008063 2.457840 4.305841 5.307232 14 H 4.040755 3.733725 5.932306 5.612210 4.023356 15 S 5.262052 2.931628 5.833093 4.379304 2.929913 16 O 6.440874 3.095886 6.778782 4.924855 3.279173 17 O 4.931502 3.231205 6.010068 4.998175 3.404447 18 H 4.602190 2.096700 6.004076 4.928455 2.704874 19 H 4.882230 1.796034 4.768237 2.441572 1.080439 11 12 13 14 15 11 C 0.000000 12 H 2.633975 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431528 4.760769 0.000000 15 S 3.688422 5.320403 6.206933 4.441139 0.000000 16 O 4.640531 6.571765 7.434054 5.454242 1.411176 17 O 2.887448 4.471463 5.805170 3.379457 1.411494 18 H 1.080820 3.714781 5.561204 1.799468 3.398339 19 H 4.022696 5.615171 5.940629 5.103564 3.312967 16 17 18 19 16 O 0.000000 17 O 2.607024 0.000000 18 H 4.077439 2.744877 0.000000 19 H 3.317138 4.125984 3.727581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240048 0.6107708 0.5466696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2803543686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117061620388E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058467 -0.000061961 -0.000127529 2 6 -0.000018938 0.000037270 0.000000133 3 6 0.000205478 0.000095655 0.000200596 4 6 0.000353028 0.000067575 0.000246616 5 6 0.000338534 -0.000057052 0.000149607 6 6 0.000122514 -0.000100746 -0.000021111 7 1 0.000033359 0.000020677 0.000037396 8 1 -0.000024383 -0.000003411 -0.000021629 9 1 -0.000013059 0.000009223 -0.000004544 10 6 0.000272890 0.000188295 0.000368870 11 6 0.000538595 0.000118318 0.000402686 12 1 0.000040738 -0.000011839 0.000019794 13 1 0.000006988 -0.000015441 -0.000007027 14 1 0.000056962 0.000003551 0.000042252 15 16 -0.001062060 0.000053850 -0.000776033 16 8 0.000088491 -0.000519470 -0.000149755 17 8 -0.000945546 0.000139990 -0.000435683 18 1 0.000049351 0.000016452 0.000041601 19 1 0.000015524 0.000019065 0.000033758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062060 RMS 0.000275926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070018 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.46167 # 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 2.742793 -1.171043 -0.509227 2 6 0 1.622436 -1.549452 0.136140 3 6 0 0.723299 -0.576143 0.779478 4 6 0 1.086010 0.860698 0.662815 5 6 0 2.328034 1.186684 -0.057628 6 6 0 3.107150 0.236790 -0.609791 7 1 0 -1.048194 -0.347636 1.967773 8 1 0 3.411572 -1.894166 -0.974508 9 1 0 1.340874 -2.598885 0.220632 10 6 0 -0.375873 -0.999443 1.428909 11 6 0 0.323405 1.846492 1.166175 12 1 0 2.583867 2.244710 -0.126322 13 1 0 4.023838 0.480151 -1.143696 14 1 0 0.567187 2.894970 1.067211 15 16 0 -2.151305 -0.137234 -0.763290 16 8 0 -3.232576 -0.841564 -0.192840 17 8 0 -1.744082 1.213442 -0.795632 18 1 0 -0.607174 1.682477 1.690849 19 1 0 -0.651412 -2.040408 1.517082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 4.602729 3.454201 2.145332 2.778096 4.225554 8 H 1.089339 2.133864 3.469937 3.959588 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486790 3.781542 11 C 4.214964 3.779006 2.485681 1.344146 2.439586 12 H 3.440820 3.922869 3.498486 2.186734 1.090683 13 H 2.184049 3.394701 3.963321 3.469745 2.134123 14 H 4.873487 4.661901 3.486515 2.137984 2.698904 15 S 5.008542 4.128493 3.291826 3.675575 4.723896 16 O 5.992803 4.917365 4.082254 4.720173 5.920512 17 O 5.089188 4.453675 3.430970 3.203266 4.138538 18 H 4.919877 4.222990 2.775270 2.144539 3.452308 19 H 4.047511 2.705258 2.139617 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 4.924660 0.000000 8 H 2.183269 5.562220 0.000000 9 H 3.442439 3.718639 2.492545 0.000000 10 C 4.220903 1.080391 4.574023 2.639198 0.000000 11 C 3.673477 2.708882 5.302059 4.657324 2.942340 12 H 2.130566 4.929236 4.305208 5.012566 4.658684 13 H 1.088391 6.007660 2.457819 4.305827 5.307066 14 H 4.040999 3.732956 5.932535 5.612284 4.023262 15 S 5.273974 2.952936 5.837553 4.384420 2.949796 16 O 6.444287 3.111871 6.772273 4.916867 3.288730 17 O 4.952054 3.249251 6.022457 5.008351 3.423074 18 H 4.602082 2.095839 6.003901 4.928132 2.704590 19 H 4.882214 1.796117 4.768359 2.441697 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634163 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431945 4.761081 0.000000 15 S 3.712437 5.338655 6.217576 4.464884 0.000000 16 O 4.660211 6.584872 7.436841 5.476095 1.410902 17 O 2.919579 4.499181 5.824754 3.411698 1.411100 18 H 1.080815 3.714964 5.561160 1.799497 3.423227 19 H 4.022610 5.615162 5.940616 5.103462 3.327438 16 17 18 19 16 O 0.000000 17 O 2.608070 0.000000 18 H 4.100220 2.774012 0.000000 19 H 3.320161 4.138854 3.727201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148970 0.6075178 0.5445526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9407380575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118382333517E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053950 -0.000058141 -0.000113758 2 6 -0.000018471 0.000035068 0.000002442 3 6 0.000191172 0.000088413 0.000186799 4 6 0.000328572 0.000062365 0.000228296 5 6 0.000313692 -0.000055214 0.000135001 6 6 0.000113673 -0.000095209 -0.000018430 7 1 0.000031710 0.000018918 0.000035201 8 1 -0.000022713 -0.000002992 -0.000019225 9 1 -0.000012252 0.000008937 -0.000003937 10 6 0.000253740 0.000175460 0.000341279 11 6 0.000502451 0.000107928 0.000371096 12 1 0.000037634 -0.000011359 0.000017674 13 1 0.000006390 -0.000014558 -0.000006339 14 1 0.000052875 0.000003085 0.000038355 15 16 -0.000993126 0.000052105 -0.000727605 16 8 0.000101136 -0.000480731 -0.000143523 17 8 -0.000893349 0.000132829 -0.000392877 18 1 0.000046594 0.000015171 0.000038599 19 1 0.000014222 0.000017926 0.000030951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993126 RMS 0.000257704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008693976 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 6.73093 # 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 2.741475 -1.172618 -0.512053 2 6 0 1.622030 -1.548740 0.136163 3 6 0 0.727929 -0.573879 0.784250 4 6 0 1.094229 0.862215 0.668476 5 6 0 2.335743 1.185552 -0.054192 6 6 0 3.110235 0.234269 -0.610411 7 1 0 -1.039524 -0.341596 1.977330 8 1 0 3.406319 -1.896842 -0.981203 9 1 0 1.337290 -2.597429 0.219342 10 6 0 -0.369513 -0.995091 1.437674 11 6 0 0.335925 1.849306 1.175568 12 1 0 2.595065 2.242834 -0.121049 13 1 0 4.026438 0.475723 -1.146034 14 1 0 0.582892 2.897192 1.078650 15 16 0 -2.160208 -0.136448 -0.770409 16 8 0 -3.231550 -0.851352 -0.195037 17 8 0 -1.760857 1.216191 -0.802940 18 1 0 -0.593950 1.686909 1.701981 19 1 0 -0.647372 -2.035396 1.526128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439517 2.876380 2.468633 1.346907 7 H 4.602562 3.454123 2.145060 2.777618 4.225126 8 H 1.089321 2.133862 3.469990 3.959747 3.392144 9 H 2.129967 1.089837 2.187509 3.497132 3.922075 10 C 3.675759 2.442684 1.344902 2.486723 3.781439 11 C 4.215064 3.779040 2.485683 1.344067 2.439703 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394651 3.963309 3.469823 2.134110 14 H 4.873723 4.662017 3.486551 2.137952 2.699172 15 S 5.016662 4.137846 3.309024 3.695819 4.740698 16 O 5.990054 4.914599 4.088210 4.732264 5.929887 17 O 5.105097 4.468857 3.452184 3.231390 4.164576 18 H 4.919747 4.222769 2.775023 2.144342 3.452333 19 H 4.047574 2.705369 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 4.924279 0.000000 8 H 2.183298 5.562124 0.000000 9 H 3.442431 3.718675 2.492591 0.000000 10 C 4.220737 1.080369 4.573951 2.639128 0.000000 11 C 3.673535 2.708271 5.302133 4.657311 2.942267 12 H 2.130542 4.928763 4.305220 5.012585 4.658594 13 H 1.088403 6.007277 2.457801 4.305813 5.306904 14 H 4.041231 3.732238 5.932748 5.612342 4.023162 15 S 5.285887 2.974573 5.842058 4.389593 2.969763 16 O 6.447429 3.127939 6.765531 4.908645 3.298130 17 O 4.972804 3.267556 6.035103 5.018692 3.441796 18 H 4.601989 2.095038 6.003741 4.927825 2.704321 19 H 4.882191 1.796197 4.768471 2.441814 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634349 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432345 4.761380 0.000000 15 S 3.736405 5.356796 6.228196 4.488494 0.000000 16 O 4.679635 6.597643 7.439349 5.497619 1.410643 17 O 2.951580 4.526922 5.844552 3.443734 1.410734 18 H 1.080810 3.715146 5.561128 1.799523 3.448262 19 H 4.022520 5.615144 5.940595 5.103352 3.341969 16 17 18 19 16 O 0.000000 17 O 2.609064 0.000000 18 H 4.122909 2.803191 0.000000 19 H 3.323002 4.151774 3.726840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059037 0.6042973 0.5424402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6048712637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119613929302E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049982 -0.000054613 -0.000101682 2 6 -0.000017319 0.000032701 0.000005184 3 6 0.000178427 0.000081089 0.000175072 4 6 0.000305578 0.000057111 0.000211350 5 6 0.000290257 -0.000053469 0.000121667 6 6 0.000104790 -0.000089760 -0.000016693 7 1 0.000030250 0.000017218 0.000033266 8 1 -0.000021211 -0.000002585 -0.000017113 9 1 -0.000011397 0.000008596 -0.000003278 10 6 0.000237520 0.000162681 0.000318057 11 6 0.000467528 0.000098069 0.000341000 12 1 0.000034712 -0.000010885 0.000015764 13 1 0.000005737 -0.000013685 -0.000005811 14 1 0.000048950 0.000002670 0.000034715 15 16 -0.000930678 0.000051930 -0.000684441 16 8 0.000112939 -0.000443942 -0.000138452 17 8 -0.000843144 0.000126167 -0.000352864 18 1 0.000043814 0.000013937 0.000035592 19 1 0.000013231 0.000016771 0.000028669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930678 RMS 0.000240918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009417137 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.00019 # 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 2.740171 -1.174207 -0.514771 2 6 0 1.621633 -1.548044 0.136268 3 6 0 0.732576 -0.571645 0.789055 4 6 0 1.102428 0.863682 0.674084 5 6 0 2.343380 1.184379 -0.050864 6 6 0 3.113289 0.231717 -0.611032 7 1 0 -1.030711 -0.335647 1.987103 8 1 0 3.401105 -1.899524 -0.987700 9 1 0 1.333730 -2.595977 0.218183 10 6 0 -0.363119 -0.990784 1.446476 11 6 0 0.348380 1.852065 1.184807 12 1 0 2.606138 2.240908 -0.115994 13 1 0 4.028994 0.471264 -1.148382 14 1 0 0.598449 2.899349 1.089745 15 16 0 -2.169119 -0.135594 -0.777629 16 8 0 -3.230247 -0.861141 -0.197269 17 8 0 -1.777801 1.219040 -0.809968 18 1 0 -0.580712 1.691296 1.713089 19 1 0 -0.643317 -2.030425 1.535158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876356 2.468698 1.346891 7 H 4.602403 3.454045 2.144807 2.777173 4.224722 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442627 1.344778 2.486657 3.781335 11 C 4.215158 3.779067 2.485679 1.343996 2.439818 12 H 3.440930 3.922887 3.498543 2.186806 1.090659 13 H 2.184057 3.394602 3.963293 3.469894 2.134098 14 H 4.873942 4.662116 3.486576 2.137922 2.699425 15 S 5.024833 4.147291 3.326330 3.716052 4.757432 16 O 5.987045 4.911601 4.093972 4.744085 5.938931 17 O 5.121215 4.484224 3.473531 3.259510 4.190653 18 H 4.919627 4.222560 2.774792 2.144163 3.452362 19 H 4.047630 2.705472 2.139577 3.487826 4.665917 6 7 8 9 10 6 C 0.000000 7 H 4.923916 0.000000 8 H 2.183324 5.562028 0.000000 9 H 3.442423 3.718703 2.492637 0.000000 10 C 4.220576 1.080352 4.573883 2.639062 0.000000 11 C 3.673594 2.707703 5.302201 4.657290 2.942191 12 H 2.130520 4.928319 4.305231 5.012599 4.658501 13 H 1.088414 6.006912 2.457784 4.305800 5.306744 14 H 4.041451 3.731570 5.932946 5.612385 4.023059 15 S 5.297783 2.996621 5.846621 4.394892 2.989921 16 O 6.450270 3.144135 6.758539 4.900218 3.307435 17 O 4.993710 3.286153 6.047982 5.029221 3.460662 18 H 4.601908 2.094298 6.003592 4.927529 2.704067 19 H 4.882161 1.796274 4.768573 2.441923 1.080384 11 12 13 14 15 11 C 0.000000 12 H 2.634531 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432729 4.761665 0.000000 15 S 3.760285 5.374812 6.238777 4.511917 0.000000 16 O 4.698743 6.610046 7.441539 5.518750 1.410400 17 O 2.983369 4.554639 5.864517 3.475473 1.410393 18 H 1.080805 3.715324 5.561105 1.799547 3.473362 19 H 4.022429 5.615117 5.940566 5.103239 3.356701 16 17 18 19 16 O 0.000000 17 O 2.610010 0.000000 18 H 4.145412 2.832290 0.000000 19 H 3.325768 4.164816 3.726498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970052 0.6011094 0.5403343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2726869828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120762859950E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046469 -0.000051370 -0.000091062 2 6 -0.000015655 0.000030210 0.000008168 3 6 0.000167065 0.000073708 0.000165125 4 6 0.000283952 0.000051838 0.000195535 5 6 0.000268203 -0.000051824 0.000109495 6 6 0.000096052 -0.000084457 -0.000015605 7 1 0.000028985 0.000015576 0.000031585 8 1 -0.000019863 -0.000002192 -0.000015256 9 1 -0.000010519 0.000008207 -0.000002602 10 6 0.000223960 0.000150039 0.000298662 11 6 0.000433754 0.000088801 0.000312189 12 1 0.000031971 -0.000010421 0.000014044 13 1 0.000005056 -0.000012832 -0.000005395 14 1 0.000045166 0.000002317 0.000031281 15 16 -0.000874155 0.000053004 -0.000645784 16 8 0.000123986 -0.000409016 -0.000134526 17 8 -0.000795026 0.000120053 -0.000315314 18 1 0.000041023 0.000012759 0.000032616 19 1 0.000012513 0.000015600 0.000026843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874155 RMS 0.000225451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010252384 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.26945 # 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 2.738878 -1.175811 -0.517388 2 6 0 1.621260 -1.547373 0.136474 3 6 0 0.737257 -0.569460 0.793919 4 6 0 1.110593 0.865090 0.679636 5 6 0 2.350931 1.183164 -0.047643 6 6 0 3.116297 0.229136 -0.611670 7 1 0 -1.021720 -0.329816 1.997147 8 1 0 3.395923 -1.902207 -0.994024 9 1 0 1.330223 -2.594542 0.217181 10 6 0 -0.356649 -0.986547 1.455379 11 6 0 0.360728 1.854759 1.193849 12 1 0 2.617068 2.238932 -0.111154 13 1 0 4.031485 0.466785 -1.150762 14 1 0 0.613802 2.901436 1.100449 15 16 0 -2.178051 -0.134651 -0.784970 16 8 0 -3.228653 -0.870924 -0.199550 17 8 0 -1.794892 1.221997 -0.816687 18 1 0 -0.567520 1.695620 1.724095 19 1 0 -0.639179 -2.025524 1.544267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472599 0.000000 6 C 1.457810 2.439434 2.876329 2.468756 1.346877 7 H 4.602249 3.453968 2.144572 2.776760 4.224341 8 H 1.089284 2.133860 3.470080 3.960025 3.392220 9 H 2.129953 1.089853 2.187508 3.497307 3.922122 10 C 3.675584 2.442573 1.344664 2.486591 3.781232 11 C 4.215244 3.779086 2.485671 1.343934 2.439929 12 H 3.440979 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963272 3.469959 2.134088 14 H 4.874144 4.662201 3.486592 2.137894 2.699665 15 S 5.033071 4.156874 3.343796 3.736272 4.774093 16 O 5.983763 4.908376 4.099549 4.755604 5.947614 17 O 5.137523 4.499780 3.495018 3.287584 4.216727 18 H 4.919515 4.222358 2.774574 2.144000 3.452394 19 H 4.047679 2.705567 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 4.923570 0.000000 8 H 2.183348 5.561932 0.000000 9 H 3.442414 3.718723 2.492681 0.000000 10 C 4.220418 1.080337 4.573817 2.639000 0.000000 11 C 3.673650 2.707179 5.302262 4.657261 2.942117 12 H 2.130499 4.927899 4.305242 5.012609 4.658405 13 H 1.088424 6.006562 2.457768 4.305787 5.306587 14 H 4.041660 3.730951 5.933127 5.612414 4.022955 15 S 5.309660 3.019166 5.851251 4.400381 3.010381 16 O 6.452780 3.160511 6.751277 4.891613 3.316710 17 O 5.014736 3.305084 6.061077 5.039960 3.479726 18 H 4.601834 2.093621 6.003450 4.927242 2.703830 19 H 4.882126 1.796347 4.768666 2.442024 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571447 2.494367 0.000000 14 H 1.080880 2.433098 4.761936 0.000000 15 S 3.784030 5.392689 6.249309 4.535094 0.000000 16 O 4.717475 6.622045 7.443378 5.539419 1.410170 17 O 3.014854 4.582284 5.884609 3.506813 1.410075 18 H 1.080800 3.715498 5.561087 1.799568 3.498444 19 H 4.022338 5.615082 5.940529 5.103123 3.371776 16 17 18 19 16 O 0.000000 17 O 2.610909 0.000000 18 H 4.167636 2.861177 0.000000 19 H 3.328570 4.178058 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881837 0.5979543 0.5382368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9441192607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121835172313E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043329 -0.000048411 -0.000081701 2 6 -0.000013623 0.000027624 0.000011247 3 6 0.000156905 0.000066310 0.000156704 4 6 0.000263645 0.000046579 0.000180718 5 6 0.000247518 -0.000050278 0.000098412 6 6 0.000087600 -0.000079353 -0.000014970 7 1 0.000027909 0.000013993 0.000030138 8 1 -0.000018650 -0.000001815 -0.000013616 9 1 -0.000009637 0.000007779 -0.000001930 10 6 0.000212822 0.000137625 0.000282603 11 6 0.000401111 0.000080162 0.000284529 12 1 0.000029408 -0.000009966 0.000012499 13 1 0.000004380 -0.000012006 -0.000005057 14 1 0.000041528 0.000002032 0.000028035 15 16 -0.000823078 0.000055069 -0.000610955 16 8 0.000134349 -0.000375912 -0.000131714 17 8 -0.000749127 0.000114502 -0.000280054 18 1 0.000038233 0.000011647 0.000029701 19 1 0.000012036 0.000014418 0.000025412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823078 RMS 0.000211220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011208604 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.53871 # 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 2.737595 -1.177430 -0.519913 2 6 0 1.620927 -1.546739 0.136793 3 6 0 0.741985 -0.567341 0.798869 4 6 0 1.118707 0.866427 0.685124 5 6 0 2.358383 1.181904 -0.044533 6 6 0 3.119246 0.226532 -0.612333 7 1 0 -1.012513 -0.324132 2.007518 8 1 0 3.390771 -1.904886 -1.000194 9 1 0 1.326798 -2.593139 0.216360 10 6 0 -0.350057 -0.982410 1.464449 11 6 0 0.372925 1.857376 1.202651 12 1 0 2.627835 2.236909 -0.106525 13 1 0 4.033892 0.462294 -1.153190 14 1 0 0.628891 2.903445 1.110705 15 16 0 -2.187014 -0.133598 -0.792454 16 8 0 -3.226755 -0.880690 -0.201897 17 8 0 -1.812111 1.225072 -0.823066 18 1 0 -0.554439 1.699864 1.734916 19 1 0 -0.634888 -2.020725 1.553550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.602101 3.453894 2.144352 2.776375 4.223979 8 H 1.089267 2.133860 3.470119 3.960145 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442522 1.344557 2.486527 3.781128 11 C 4.215323 3.779096 2.485659 1.343877 2.440036 12 H 3.441024 3.922890 3.498569 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874329 4.662272 3.486601 2.137868 2.699893 15 S 5.041393 4.166639 3.361469 3.756472 4.790675 16 O 5.980190 4.904931 4.104951 4.766788 5.955907 17 O 5.154003 4.515530 3.516649 3.315563 4.242758 18 H 4.919407 4.222161 2.774368 2.143851 3.452427 19 H 4.047721 2.705654 2.139544 3.487823 4.665873 6 7 8 9 10 6 C 0.000000 7 H 4.923239 0.000000 8 H 2.183370 5.561836 0.000000 9 H 3.442404 3.718738 2.492726 0.000000 10 C 4.220264 1.080325 4.573753 2.638942 0.000000 11 C 3.673704 2.706701 5.302315 4.657224 2.942045 12 H 2.130479 4.927499 4.305251 5.012616 4.658306 13 H 1.088434 6.006225 2.457754 4.305775 5.306431 14 H 4.041855 3.730380 5.933290 5.612429 4.022853 15 S 5.321516 3.042301 5.855963 4.406123 3.031254 16 O 6.454931 3.177127 6.743731 4.882854 3.326026 17 O 5.035849 3.324394 6.074371 5.050929 3.499043 18 H 4.601766 2.093014 6.003310 4.926961 2.703613 19 H 4.882083 1.796417 4.768748 2.442119 1.080355 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433454 4.762192 0.000000 15 S 3.807586 5.410414 6.259783 4.557956 0.000000 16 O 4.735764 6.633608 7.444834 5.559551 1.409952 17 O 3.045935 4.609812 5.904791 3.537640 1.409778 18 H 1.080796 3.715669 5.561072 1.799587 3.523419 19 H 4.022249 5.615039 5.940483 5.103009 3.387340 16 17 18 19 16 O 0.000000 17 O 2.611762 0.000000 18 H 4.189484 2.889712 0.000000 19 H 3.331523 4.191581 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794234 0.5948324 0.5361493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191181130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122836656121E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040498 -0.000045740 -0.000073419 2 6 -0.000011335 0.000024971 0.000014293 3 6 0.000147782 0.000058956 0.000149603 4 6 0.000244597 0.000041367 0.000166758 5 6 0.000228188 -0.000048830 0.000088332 6 6 0.000079561 -0.000074495 -0.000014605 7 1 0.000027013 0.000012475 0.000028897 8 1 -0.000017558 -0.000001456 -0.000012168 9 1 -0.000008776 0.000007325 -0.000001288 10 6 0.000203883 0.000125526 0.000269420 11 6 0.000369653 0.000072180 0.000258013 12 1 0.000027019 -0.000009525 0.000011119 13 1 0.000003731 -0.000011213 -0.000004765 14 1 0.000038033 0.000001817 0.000024959 15 16 -0.000777017 0.000057892 -0.000579364 16 8 0.000144096 -0.000344590 -0.000129959 17 8 -0.000705607 0.000109498 -0.000247026 18 1 0.000035467 0.000010609 0.000026880 19 1 0.000011767 0.000013234 0.000024320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777017 RMS 0.000198165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012299406 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 7.80796 # 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 2.736322 -1.179067 -0.522352 2 6 0 1.620647 -1.546153 0.137238 3 6 0 0.746774 -0.565303 0.803926 4 6 0 1.126754 0.867686 0.690538 5 6 0 2.365720 1.180598 -0.041533 6 6 0 3.122126 0.223905 -0.613028 7 1 0 -1.003046 -0.318627 2.018275 8 1 0 3.385646 -1.907560 -1.006230 9 1 0 1.323479 -2.591782 0.215737 10 6 0 -0.343297 -0.978401 1.473749 11 6 0 0.384920 1.859907 1.211163 12 1 0 2.638420 2.234838 -0.102105 13 1 0 4.036202 0.457801 -1.155674 14 1 0 0.643647 2.905371 1.120449 15 16 0 -2.196018 -0.132412 -0.800095 16 8 0 -3.224539 -0.890430 -0.204327 17 8 0 -1.829436 1.228274 -0.829075 18 1 0 -0.541536 1.704012 1.745470 19 1 0 -0.630375 -2.016062 1.563100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473157 0.000000 4 C 2.872457 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876265 2.468855 1.346854 7 H 4.601958 3.453821 2.144147 2.776017 4.223632 8 H 1.089249 2.133860 3.470153 3.960253 3.392287 9 H 2.129945 1.089868 2.187503 3.497435 3.922156 10 C 3.675424 2.442473 1.344458 2.486465 3.781023 11 C 4.215391 3.779097 2.485644 1.343827 2.440139 12 H 3.441066 3.922887 3.498572 2.186898 1.090622 13 H 2.184060 3.394460 3.963219 3.470071 2.134070 14 H 4.874496 4.662327 3.486603 2.137844 2.700108 15 S 5.049813 4.176624 3.379394 3.776638 4.807169 16 O 5.976313 4.901271 4.110183 4.777604 5.963778 17 O 5.170639 4.531476 3.538427 3.343397 4.268703 18 H 4.919300 4.221968 2.774174 2.143715 3.452460 19 H 4.047755 2.705733 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 4.922920 0.000000 8 H 2.183391 5.561741 0.000000 9 H 3.442394 3.718749 2.492769 0.000000 10 C 4.220110 1.080315 4.573691 2.638888 0.000000 11 C 3.673754 2.706269 5.302358 4.657177 2.941980 12 H 2.130462 4.927115 4.305259 5.012620 4.658203 13 H 1.088442 6.005898 2.457741 4.305763 5.306275 14 H 4.042037 3.729859 5.933433 5.612430 4.022756 15 S 5.333349 3.066116 5.860770 4.412173 3.052645 16 O 6.456696 3.194049 6.735885 4.873963 3.335451 17 O 5.057015 3.344132 6.087850 5.062146 3.518668 18 H 4.601700 2.092482 6.003171 4.926683 2.703418 19 H 4.882033 1.796485 4.768821 2.442208 1.080342 11 12 13 14 15 11 C 0.000000 12 H 2.635053 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433798 4.762433 0.000000 15 S 3.830893 5.427970 6.270196 4.580427 0.000000 16 O 4.753541 6.644699 7.445880 5.579067 1.409746 17 O 3.076508 4.637175 5.925031 3.567834 1.409500 18 H 1.080791 3.715835 5.561057 1.799603 3.548192 19 H 4.022166 5.614987 5.940426 5.102899 3.403537 16 17 18 19 16 O 0.000000 17 O 2.612571 0.000000 18 H 4.210860 2.917755 0.000000 19 H 3.334746 4.205468 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707112 0.5917445 0.5340738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976653777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123772936604E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037921 -0.000043346 -0.000066068 2 6 -0.000008937 0.000022305 0.000017216 3 6 0.000139579 0.000051681 0.000143626 4 6 0.000226795 0.000036224 0.000153639 5 6 0.000210183 -0.000047474 0.000079173 6 6 0.000072044 -0.000069927 -0.000014372 7 1 0.000026292 0.000011022 0.000027838 8 1 -0.000016571 -0.000001119 -0.000010886 9 1 -0.000007939 0.000006855 -0.000000678 10 6 0.000196894 0.000113849 0.000258662 11 6 0.000339446 0.000064870 0.000232655 12 1 0.000024796 -0.000009092 0.000009878 13 1 0.000003119 -0.000010460 -0.000004513 14 1 0.000034695 0.000001666 0.000022053 15 16 -0.000735501 0.000061283 -0.000550469 16 8 0.000153253 -0.000315042 -0.000129210 17 8 -0.000664657 0.000105001 -0.000216238 18 1 0.000032747 0.000009649 0.000024180 19 1 0.000011681 0.000012054 0.000023513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735501 RMS 0.000186232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013523710 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.07722 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.735061 -1.180722 -0.524708 2 6 0 1.620434 -1.545625 0.137819 3 6 0 0.751638 -0.563366 0.809109 4 6 0 1.134713 0.868855 0.695865 5 6 0 2.372929 1.179244 -0.038648 6 6 0 3.124928 0.221259 -0.613759 7 1 0 -0.993278 -0.313331 2.029475 8 1 0 3.380550 -1.910225 -1.012145 9 1 0 1.320289 -2.590485 0.215325 10 6 0 -0.336324 -0.974549 1.483340 11 6 0 0.396664 1.862341 1.219332 12 1 0 2.648800 2.232721 -0.097892 13 1 0 4.038404 0.453314 -1.158217 14 1 0 0.658001 2.907209 1.129617 15 16 0 -2.205071 -0.131072 -0.807903 16 8 0 -3.221990 -0.900132 -0.206861 17 8 0 -1.846846 1.231614 -0.834685 18 1 0 -0.528877 1.708047 1.755676 19 1 0 -0.625567 -2.011569 1.573004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525283 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876229 2.468897 1.346845 7 H 4.601819 3.453752 2.143955 2.775685 4.223299 8 H 1.089231 2.133860 3.470184 3.960349 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922169 10 C 3.675346 2.442428 1.344366 2.486404 3.780915 11 C 4.215449 3.779089 2.485627 1.343781 2.440237 12 H 3.441106 3.922880 3.498568 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.874644 4.662367 3.486601 2.137822 2.700312 15 S 5.058346 4.186864 3.397606 3.796752 4.823563 16 O 5.972120 4.897401 4.115255 4.788015 5.971199 17 O 5.187420 4.547620 3.560355 3.371034 4.294522 18 H 4.919190 4.221774 2.773991 2.143589 3.452493 19 H 4.047781 2.705805 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 4.922610 0.000000 8 H 2.183409 5.561645 0.000000 9 H 3.442384 3.718758 2.492813 0.000000 10 C 4.219958 1.080307 4.573630 2.638840 0.000000 11 C 3.673799 2.705885 5.302388 4.657120 2.941924 12 H 2.130445 4.926744 4.305266 5.012620 4.658094 13 H 1.088450 6.005577 2.457728 4.305751 5.306116 14 H 4.042204 3.729389 5.933556 5.612415 4.022667 15 S 5.345158 3.090691 5.865685 4.418582 3.074648 16 O 6.458053 3.211337 6.727727 4.864959 3.345054 17 O 5.078205 3.364348 6.101501 5.073628 3.538654 18 H 4.601636 2.092033 6.003028 4.926406 2.703251 19 H 4.881974 1.796550 4.768883 2.442292 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635219 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434131 4.762658 0.000000 15 S 3.853881 5.445337 6.280542 4.602425 0.000000 16 O 4.770738 6.655285 7.446491 5.597888 1.409549 17 O 3.106468 4.664324 5.945301 3.597271 1.409239 18 H 1.080785 3.715996 5.561042 1.799616 3.572664 19 H 4.022091 5.614924 5.940358 5.102795 3.420499 16 17 18 19 16 O 0.000000 17 O 2.613336 0.000000 18 H 4.231668 2.945166 0.000000 19 H 3.338356 4.219801 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620373 0.5886918 0.5320122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797841886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124649508884E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035566 -0.000041230 -0.000059529 2 6 -0.000006476 0.000019641 0.000019972 3 6 0.000132111 0.000044570 0.000138619 4 6 0.000210189 0.000031221 0.000141277 5 6 0.000193500 -0.000046197 0.000070916 6 6 0.000065080 -0.000065683 -0.000014223 7 1 0.000025735 0.000009641 0.000026927 8 1 -0.000015679 -0.000000809 -0.000009747 9 1 -0.000007145 0.000006374 -0.000000121 10 6 0.000191632 0.000102688 0.000249905 11 6 0.000310611 0.000058214 0.000208550 12 1 0.000022745 -0.000008672 0.000008776 13 1 0.000002563 -0.000009753 -0.000004277 14 1 0.000031519 0.000001575 0.000019313 15 16 -0.000698144 0.000065064 -0.000523809 16 8 0.000161874 -0.000287236 -0.000129351 17 8 -0.000626382 0.000100931 -0.000187744 18 1 0.000030093 0.000008766 0.000021616 19 1 0.000011741 0.000010895 0.000022931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698144 RMS 0.000175374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014891073 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 8.34646 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733813 -1.182399 -0.526986 2 6 0 1.620299 -1.545166 0.138542 3 6 0 0.756584 -0.561546 0.814433 4 6 0 1.142564 0.869927 0.701090 5 6 0 2.379993 1.177840 -0.035877 6 6 0 3.127645 0.218595 -0.614526 7 1 0 -0.983171 -0.308274 2.041168 8 1 0 3.375484 -1.912877 -1.017950 9 1 0 1.317248 -2.589262 0.215134 10 6 0 -0.329099 -0.970881 1.493272 11 6 0 0.408104 1.864669 1.227109 12 1 0 2.658956 2.230558 -0.093885 13 1 0 4.040494 0.448843 -1.160816 14 1 0 0.671883 2.908956 1.138143 15 16 0 -2.214175 -0.129559 -0.815882 16 8 0 -3.219098 -0.909785 -0.209515 17 8 0 -1.864321 1.235101 -0.839872 18 1 0 -0.516528 1.711957 1.765457 19 1 0 -0.620402 -2.007278 1.583342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872680 2.525344 1.486923 0.000000 5 C 2.436618 2.832370 2.526647 1.472808 0.000000 6 C 1.457928 2.439274 2.876190 2.468932 1.346837 7 H 4.601682 3.453685 2.143776 2.775377 4.222976 8 H 1.089213 2.133861 3.470211 3.960433 3.392345 9 H 2.129944 1.089882 2.187495 3.497521 3.922179 10 C 3.675270 2.442386 1.344279 2.486346 3.780804 11 C 4.215495 3.779069 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470159 2.134054 14 H 4.874772 4.662392 3.486595 2.137802 2.700504 15 S 5.067003 4.197387 3.416131 3.816788 4.839842 16 O 5.967600 4.893323 4.120169 4.797986 5.978139 17 O 5.204329 4.563963 3.582431 3.398422 4.320172 18 H 4.919076 4.221579 2.773820 2.143473 3.452524 19 H 4.047798 2.705870 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 4.922307 0.000000 8 H 2.183426 5.561549 0.000000 9 H 3.442374 3.718767 2.492856 0.000000 10 C 4.219804 1.080300 4.573569 2.638797 0.000000 11 C 3.673837 2.705554 5.302404 4.657052 2.941880 12 H 2.130430 4.926379 4.305272 5.012618 4.657978 13 H 1.088458 6.005259 2.457716 4.305739 5.305954 14 H 4.042358 3.728972 5.933656 5.612383 4.022589 15 S 5.356939 3.116094 5.870719 4.425390 3.097341 16 O 6.458980 3.229049 6.719247 4.855862 3.354894 17 O 5.099392 3.385088 6.115312 5.085388 3.559048 18 H 4.601570 2.091676 6.002878 4.926126 2.703116 19 H 4.881904 1.796613 4.768935 2.442373 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635381 0.000000 13 H 4.571761 2.494293 0.000000 14 H 1.080755 2.434456 4.762867 0.000000 15 S 3.876481 5.462494 6.290819 4.623864 0.000000 16 O 4.787283 6.665332 7.446645 5.615933 1.409363 17 O 3.135711 4.691213 5.965572 3.625833 1.408996 18 H 1.080780 3.716154 5.561024 1.799626 3.596734 19 H 4.022026 5.614849 5.940276 5.102701 3.438344 16 17 18 19 16 O 0.000000 17 O 2.614059 0.000000 18 H 4.251815 2.971814 0.000000 19 H 3.342461 4.234657 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533958 0.5856763 0.5299667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6655594950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125471715638E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033410 -0.000039371 -0.000053690 2 6 -0.000004053 0.000017026 0.000022511 3 6 0.000125274 0.000037673 0.000134434 4 6 0.000194760 0.000026380 0.000129715 5 6 0.000178084 -0.000044994 0.000063453 6 6 0.000058731 -0.000061787 -0.000014061 7 1 0.000025319 0.000008337 0.000026134 8 1 -0.000014873 -0.000000527 -0.000008738 9 1 -0.000006401 0.000005896 0.000000385 10 6 0.000187824 0.000092145 0.000242687 11 6 0.000283245 0.000052198 0.000185743 12 1 0.000020852 -0.000008261 0.000007794 13 1 0.000002066 -0.000009096 -0.000004057 14 1 0.000028519 0.000001523 0.000016747 15 16 -0.000664386 0.000069046 -0.000498913 16 8 0.000169925 -0.000261164 -0.000130291 17 8 -0.000590922 0.000097241 -0.000161593 18 1 0.000027530 0.000007962 0.000019215 19 1 0.000011917 0.000009773 0.000022524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664386 RMS 0.000165525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016396114 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.61571 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732581 -1.184099 -0.529186 2 6 0 1.620251 -1.544786 0.139412 3 6 0 0.761622 -0.559857 0.819909 4 6 0 1.150285 0.870893 0.706200 5 6 0 2.386899 1.176386 -0.033224 6 6 0 3.130272 0.215917 -0.615327 7 1 0 -0.972692 -0.303485 2.053394 8 1 0 3.370453 -1.915515 -1.023653 9 1 0 1.314371 -2.588125 0.215168 10 6 0 -0.321588 -0.967423 1.503586 11 6 0 0.419191 1.866883 1.234445 12 1 0 2.668868 2.228352 -0.090081 13 1 0 4.042467 0.444393 -1.163463 14 1 0 0.685226 2.910609 1.145966 15 16 0 -2.223328 -0.127856 -0.824026 16 8 0 -3.215852 -0.919375 -0.212310 17 8 0 -1.881843 1.238743 -0.844617 18 1 0 -0.504553 1.715729 1.774742 19 1 0 -0.614822 -2.003218 1.594176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876148 2.468962 1.346829 7 H 4.601548 3.453622 2.143608 2.775091 4.222658 8 H 1.089195 2.133862 3.470234 3.960505 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675195 2.442347 1.344198 2.486291 3.780688 11 C 4.215526 3.779038 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186974 1.090584 13 H 2.184055 3.394325 3.963108 3.470195 2.134048 14 H 4.874878 4.662400 3.486586 2.137783 2.700687 15 S 5.075787 4.208207 3.434979 3.836713 4.855987 16 O 5.962747 4.889043 4.124928 4.807482 5.984572 17 O 5.221357 4.580503 3.604652 3.425515 4.345619 18 H 4.918956 4.221380 2.773661 2.143366 3.452554 19 H 4.047805 2.705929 2.139481 3.487781 4.665687 6 7 8 9 10 6 C 0.000000 7 H 4.922008 0.000000 8 H 2.183441 5.561453 0.000000 9 H 3.442364 3.718778 2.492900 0.000000 10 C 4.219647 1.080295 4.573509 2.638762 0.000000 11 C 3.673868 2.705276 5.302404 4.656971 2.941850 12 H 2.130416 4.926018 4.305277 5.012614 4.657852 13 H 1.088464 6.004940 2.457705 4.305728 5.305785 14 H 4.042496 3.728609 5.933731 5.612334 4.022524 15 S 5.368684 3.142369 5.875880 4.432626 3.120780 16 O 6.459458 3.247230 6.710439 4.846689 3.365022 17 O 5.120551 3.406390 6.129275 5.097436 3.579891 18 H 4.601502 2.091417 6.002717 4.925842 2.703017 19 H 4.881822 1.796675 4.768976 2.442451 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.571823 2.494280 0.000000 14 H 1.080725 2.434774 4.763061 0.000000 15 S 3.898614 5.479414 6.301022 4.644656 0.000000 16 O 4.803111 6.674808 7.446325 5.633126 1.409185 17 O 3.164145 4.717799 5.985825 3.653410 1.408768 18 H 1.080774 3.716309 5.561001 1.799632 3.620302 19 H 4.021974 5.614760 5.940178 5.102618 3.457163 16 17 18 19 16 O 0.000000 17 O 2.614740 0.000000 18 H 4.271217 2.997580 0.000000 19 H 3.347158 4.250101 3.724960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447852 0.5827003 0.5279396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3551287937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126244673885E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031440 -0.000037760 -0.000048461 2 6 -0.000001733 0.000014490 0.000024818 3 6 0.000118923 0.000031059 0.000130923 4 6 0.000180434 0.000021768 0.000118917 5 6 0.000163916 -0.000043851 0.000056765 6 6 0.000052986 -0.000058252 -0.000013879 7 1 0.000025025 0.000007110 0.000025396 8 1 -0.000014138 -0.000000278 -0.000007838 9 1 -0.000005709 0.000005424 0.000000839 10 6 0.000185166 0.000082321 0.000236584 11 6 0.000257458 0.000046778 0.000164329 12 1 0.000019119 -0.000007860 0.000006924 13 1 0.000001632 -0.000008491 -0.000003845 14 1 0.000025699 0.000001500 0.000014354 15 16 -0.000633721 0.000073134 -0.000475302 16 8 0.000177437 -0.000236774 -0.000131931 17 8 -0.000558325 0.000093744 -0.000137812 18 1 0.000025083 0.000007230 0.000016981 19 1 0.000012187 0.000008706 0.000022240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633721 RMS 0.000156610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018043254 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.88495 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731367 -1.185824 -0.531308 2 6 0 1.620296 -1.544493 0.140430 3 6 0 0.766754 -0.558312 0.825541 4 6 0 1.157858 0.871748 0.711180 5 6 0 2.393634 1.174881 -0.030690 6 6 0 3.132804 0.213225 -0.616160 7 1 0 -0.961819 -0.298985 2.066174 8 1 0 3.365460 -1.918137 -1.029256 9 1 0 1.311671 -2.587086 0.215428 10 6 0 -0.313768 -0.964193 1.514308 11 6 0 0.429879 1.868979 1.241297 12 1 0 2.678519 2.226105 -0.086479 13 1 0 4.044323 0.439970 -1.166148 14 1 0 0.697970 2.912167 1.153037 15 16 0 -2.232526 -0.125949 -0.832323 16 8 0 -3.212246 -0.928890 -0.215265 17 8 0 -1.899396 1.242546 -0.848911 18 1 0 -0.493008 1.719352 1.783470 19 1 0 -0.608785 -1.999414 1.605550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832372 2.526623 1.472889 0.000000 6 C 1.457974 2.439197 2.876102 2.468987 1.346822 7 H 4.601415 3.453563 2.143452 2.774826 4.222343 8 H 1.089177 2.133863 3.470254 3.960566 3.392394 9 H 2.129949 1.089896 2.187486 3.497565 3.922194 10 C 3.675120 2.442313 1.344123 2.486238 3.780566 11 C 4.215543 3.778994 2.485574 1.343669 2.440504 12 H 3.441210 3.922848 3.498514 2.186996 1.090570 13 H 2.184052 3.394282 3.963061 3.470226 2.134041 14 H 4.874962 4.662390 3.486576 2.137766 2.700861 15 S 5.084700 4.219331 3.454147 3.856489 4.871974 16 O 5.957553 4.884563 4.129533 4.816473 5.990477 17 O 5.238494 4.597241 3.627015 3.452272 4.370832 18 H 4.918825 4.221175 2.773514 2.143268 3.452583 19 H 4.047803 2.705981 2.139462 3.487764 4.665613 6 7 8 9 10 6 C 0.000000 7 H 4.921708 0.000000 8 H 2.183455 5.561356 0.000000 9 H 3.442354 3.718793 2.492946 0.000000 10 C 4.219486 1.080290 4.573449 2.638735 0.000000 11 C 3.673891 2.705053 5.302385 4.656874 2.941837 12 H 2.130404 4.925653 4.305282 5.012606 4.657714 13 H 1.088470 6.004616 2.457695 4.305718 5.305608 14 H 4.042619 3.728300 5.933780 5.612266 4.022474 15 S 5.380384 3.169531 5.881170 4.440305 3.144990 16 O 6.459474 3.265910 6.701299 4.837452 3.375477 17 O 5.141664 3.428279 6.143382 5.109780 3.601211 18 H 4.601430 2.091265 6.002543 4.925549 2.702959 19 H 4.881727 1.796737 4.769008 2.442530 1.080298 11 12 13 14 15 11 C 0.000000 12 H 2.635700 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435089 4.763240 0.000000 15 S 3.920208 5.496072 6.311144 4.664720 0.000000 16 O 4.818165 6.683689 7.445519 5.649403 1.409017 17 O 3.191694 4.744049 6.006044 3.679910 1.408556 18 H 1.080768 3.716463 5.560974 1.799634 3.643272 19 H 4.021935 5.614654 5.940061 5.102549 3.477014 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 4.289800 3.022367 0.000000 19 H 3.352521 4.266188 3.724819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362087 0.5797669 0.5259335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0486883681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126973165205E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029640 -0.000036374 -0.000043744 2 6 0.000000438 0.000012061 0.000026872 3 6 0.000112927 0.000024814 0.000127923 4 6 0.000167149 0.000017436 0.000108888 5 6 0.000150937 -0.000042760 0.000050779 6 6 0.000047835 -0.000055085 -0.000013645 7 1 0.000024820 0.000005972 0.000024682 8 1 -0.000013466 -0.000000062 -0.000007031 9 1 -0.000005076 0.000004967 0.000001240 10 6 0.000183334 0.000073293 0.000231136 11 6 0.000233342 0.000041904 0.000144350 12 1 0.000017536 -0.000007472 0.000006153 13 1 0.000001259 -0.000007939 -0.000003642 14 1 0.000023069 0.000001486 0.000012141 15 16 -0.000605532 0.000077154 -0.000452521 16 8 0.000184359 -0.000214034 -0.000134137 17 8 -0.000528568 0.000090359 -0.000116382 18 1 0.000022766 0.000006567 0.000014918 19 1 0.000012511 0.000007714 0.000022019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605532 RMS 0.000148527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019815987 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.15419 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730174 -1.187577 -0.533351 2 6 0 1.620439 -1.544295 0.141598 3 6 0 0.771980 -0.556920 0.831327 4 6 0 1.165266 0.872489 0.716016 5 6 0 2.400190 1.173324 -0.028274 6 6 0 3.135241 0.210519 -0.617020 7 1 0 -0.950541 -0.294787 2.079512 8 1 0 3.360510 -1.920744 -1.034759 9 1 0 1.309155 -2.586153 0.215914 10 6 0 -0.305625 -0.961205 1.525444 11 6 0 0.440131 1.870951 1.247634 12 1 0 2.687898 2.223817 -0.083076 13 1 0 4.046065 0.435578 -1.168858 14 1 0 0.710068 2.913630 1.159318 15 16 0 -2.241754 -0.123831 -0.840750 16 8 0 -3.208274 -0.938320 -0.218396 17 8 0 -1.916971 1.246514 -0.852752 18 1 0 -0.481937 1.722820 1.791594 19 1 0 -0.602264 -1.995882 1.617487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526603 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 4.601281 3.453508 2.143305 2.774580 4.222027 8 H 1.089159 2.133864 3.470271 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675045 2.442283 1.344052 2.486187 3.780435 11 C 4.215542 3.778935 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134035 14 H 4.875023 4.662363 3.486563 2.137751 2.701028 15 S 5.093733 4.230751 3.473614 3.876075 4.887777 16 O 5.952016 4.879884 4.133981 4.824935 5.995836 17 O 5.255737 4.614176 3.649513 3.478665 4.395793 18 H 4.918682 4.220961 2.773379 2.143177 3.452611 19 H 4.047791 2.706029 2.139441 3.487745 4.665525 6 7 8 9 10 6 C 0.000000 7 H 4.921406 0.000000 8 H 2.183468 5.561257 0.000000 9 H 3.442346 3.718814 2.492992 0.000000 10 C 4.219318 1.080287 4.573390 2.638719 0.000000 11 C 3.673906 2.704887 5.302346 4.656761 2.941843 12 H 2.130394 4.925281 4.305286 5.012597 4.657561 13 H 1.088475 6.004283 2.457686 4.305709 5.305419 14 H 4.042728 3.728045 5.933800 5.612176 4.022440 15 S 5.392024 3.197559 5.886586 4.448429 3.169962 16 O 6.459018 3.285098 6.691825 4.828162 3.386277 17 O 5.162722 3.450763 6.157633 5.122428 3.623019 18 H 4.601353 2.091226 6.002352 4.925244 2.702945 19 H 4.881616 1.796799 4.769029 2.442612 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635860 0.000000 13 H 4.571924 2.494262 0.000000 14 H 1.080669 2.435405 4.763405 0.000000 15 S 3.941194 5.512439 6.321176 4.683982 0.000000 16 O 4.832402 6.691955 7.444220 5.664717 1.408857 17 O 3.218303 4.769941 6.026221 3.705271 1.408358 18 H 1.080761 3.716616 5.560942 1.799632 3.665557 19 H 4.021912 5.614529 5.939923 5.102494 3.497918 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 4.307509 3.046105 0.000000 19 H 3.358600 4.282950 3.724719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276744 0.5768792 0.5239506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7464757246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127661507733E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027995 -0.000035195 -0.000039449 2 6 0.000002406 0.000009765 0.000028672 3 6 0.000107162 0.000019005 0.000125250 4 6 0.000154828 0.000013440 0.000099609 5 6 0.000139073 -0.000041714 0.000045429 6 6 0.000043251 -0.000052261 -0.000013341 7 1 0.000024664 0.000004927 0.000023949 8 1 -0.000012847 0.000000117 -0.000006302 9 1 -0.000004500 0.000004530 0.000001590 10 6 0.000181968 0.000065127 0.000225906 11 6 0.000210957 0.000037520 0.000125827 12 1 0.000016096 -0.000007101 0.000005471 13 1 0.000000947 -0.000007441 -0.000003443 14 1 0.000020637 0.000001458 0.000010111 15 16 -0.000579162 0.000080956 -0.000430108 16 8 0.000190631 -0.000192895 -0.000136778 17 8 -0.000501564 0.000086979 -0.000097230 18 1 0.000020594 0.000005968 0.000013023 19 1 0.000012854 0.000006816 0.000021812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579162 RMS 0.000141154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021697551 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.42343 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.729004 -1.189359 -0.535312 2 6 0 1.620679 -1.544196 0.142912 3 6 0 0.777294 -0.555684 0.837258 4 6 0 1.172494 0.873114 0.720697 5 6 0 2.406560 1.171715 -0.025977 6 6 0 3.137584 0.207800 -0.617899 7 1 0 -0.938866 -0.290894 2.093385 8 1 0 3.355608 -1.923338 -1.040158 9 1 0 1.306824 -2.585332 0.216622 10 6 0 -0.297162 -0.958463 1.536983 11 6 0 0.449923 1.872799 1.253433 12 1 0 2.696997 2.221490 -0.079867 13 1 0 4.047699 0.431215 -1.171580 14 1 0 0.721491 2.914999 1.164788 15 16 0 -2.250995 -0.121498 -0.849275 16 8 0 -3.203932 -0.947658 -0.221723 17 8 0 -1.934568 1.250647 -0.856145 18 1 0 -0.471374 1.726131 1.799079 19 1 0 -0.595251 -1.992629 1.629985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872991 2.525489 1.487021 0.000000 5 C 2.436815 2.832368 2.526577 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.601147 3.453459 2.143168 2.774351 4.221705 8 H 1.089140 2.133866 3.470284 3.960649 3.392434 9 H 2.129963 1.089909 2.187478 3.497568 3.922203 10 C 3.674969 2.442259 1.343987 2.486139 3.780293 11 C 4.215523 3.778860 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394196 3.962947 3.470273 2.134030 14 H 4.875060 4.662316 3.486550 2.137736 2.701189 15 S 5.102871 4.242448 3.493343 3.895426 4.903371 16 O 5.946132 4.875006 4.138266 4.832853 6.000640 17 O 5.273089 4.631311 3.672144 3.504682 4.420498 18 H 4.918525 4.220736 2.773256 2.143093 3.452638 19 H 4.047768 2.706072 2.139417 3.487723 4.665422 6 7 8 9 10 6 C 0.000000 7 H 4.921097 0.000000 8 H 2.183480 5.561157 0.000000 9 H 3.442338 3.718844 2.493040 0.000000 10 C 4.219142 1.080285 4.573332 2.638716 0.000000 11 C 3.673911 2.704778 5.302285 4.656628 2.941868 12 H 2.130385 4.924895 4.305290 5.012586 4.657391 13 H 1.088479 6.003938 2.457678 4.305700 5.305218 14 H 4.042822 3.727845 5.933791 5.612065 4.022424 15 S 5.403587 3.226395 5.892119 4.456982 3.195653 16 O 6.458085 3.304783 6.682017 4.818821 3.397422 17 O 5.183726 3.473831 6.172035 5.135385 3.645316 18 H 4.601270 2.091305 6.002140 4.924923 2.702978 19 H 4.881488 1.796862 4.769041 2.442699 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636022 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435723 4.763556 0.000000 15 S 3.961510 5.528491 6.331108 4.702386 0.000000 16 O 4.845794 6.699596 7.442424 5.679038 1.408705 17 O 3.243947 4.795471 6.046362 3.729462 1.408175 18 H 1.080754 3.716772 5.560903 1.799627 3.687081 19 H 4.021905 5.614382 5.939762 5.102453 3.519851 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 4.324311 3.068752 0.000000 19 H 3.365413 4.300402 3.724663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191946 0.5740406 0.5219929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4487488366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128313436422E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026480 -0.000034203 -0.000035487 2 6 0.000004131 0.000007623 0.000030205 3 6 0.000101525 0.000013710 0.000122716 4 6 0.000143370 0.000009829 0.000091038 5 6 0.000128251 -0.000040704 0.000040645 6 6 0.000039192 -0.000049769 -0.000012954 7 1 0.000024514 0.000003981 0.000023162 8 1 -0.000012268 0.000000261 -0.000005635 9 1 -0.000003983 0.000004118 0.000001894 10 6 0.000180686 0.000057864 0.000220480 11 6 0.000190335 0.000033572 0.000108759 12 1 0.000014789 -0.000006748 0.000004869 13 1 0.000000692 -0.000006996 -0.000003245 14 1 0.000018402 0.000001403 0.000008262 15 16 -0.000553948 0.000084405 -0.000407611 16 8 0.000196205 -0.000173267 -0.000139737 17 8 -0.000477172 0.000083465 -0.000080222 18 1 0.000018578 0.000005429 0.000011291 19 1 0.000013180 0.000006026 0.000021570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553948 RMS 0.000134355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023676303 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.69266 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727858 -1.191177 -0.537187 2 6 0 1.621012 -1.544199 0.144369 3 6 0 0.782688 -0.554605 0.843321 4 6 0 1.179535 0.873625 0.725213 5 6 0 2.412746 1.170055 -0.023797 6 6 0 3.139836 0.205063 -0.618790 7 1 0 -0.926811 -0.287297 2.107751 8 1 0 3.350759 -1.925927 -1.045442 9 1 0 1.304671 -2.584625 0.217547 10 6 0 -0.288392 -0.955963 1.548895 11 6 0 0.459242 1.874527 1.258682 12 1 0 2.705820 2.219124 -0.076847 13 1 0 4.049234 0.426875 -1.174298 14 1 0 0.732227 2.916279 1.169444 15 16 0 -2.260227 -0.118951 -0.857860 16 8 0 -3.199219 -0.956902 -0.225264 17 8 0 -1.952200 1.254947 -0.859102 18 1 0 -0.461335 1.729288 1.805908 19 1 0 -0.587758 -1.989651 1.643017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875936 2.469028 1.346806 7 H 4.601011 3.453414 2.143041 2.774138 4.221375 8 H 1.089122 2.133868 3.470294 3.960672 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674892 2.442241 1.343926 2.486092 3.780140 11 C 4.215484 3.778768 2.485523 1.343583 2.440740 12 H 3.441300 3.922797 3.498388 2.187056 1.090528 13 H 2.184042 3.394154 3.962880 3.470289 2.134025 14 H 4.875072 4.662250 3.486536 2.137723 2.701345 15 S 5.112093 4.254388 3.513281 3.914497 4.918727 16 O 5.939901 4.869926 4.142379 4.840219 6.004888 17 O 5.290566 4.648657 3.694906 3.530329 4.444963 18 H 4.918349 4.220497 2.773145 2.143016 3.452666 19 H 4.047736 2.706112 2.139391 3.487698 4.665301 6 7 8 9 10 6 C 0.000000 7 H 4.920779 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718884 2.493091 0.000000 10 C 4.218956 1.080283 4.573274 2.638727 0.000000 11 C 3.673908 2.704727 5.302198 4.656474 2.941913 12 H 2.130379 4.924492 4.305295 5.012573 4.657201 13 H 1.088483 6.003575 2.457672 4.305693 5.305001 14 H 4.042902 3.727697 5.933750 5.611929 4.022425 15 S 5.415055 3.255947 5.897755 4.465933 3.221986 16 O 6.456674 3.324931 6.671875 4.809428 3.408893 17 O 5.204694 3.497450 6.186603 5.148660 3.668082 18 H 4.601180 2.091504 6.001904 4.924583 2.703060 19 H 4.881342 1.796926 4.769045 2.442795 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636190 0.000000 13 H 4.571994 2.494257 0.000000 14 H 1.080616 2.436050 4.763696 0.000000 15 S 3.981108 5.544205 6.340928 4.719891 0.000000 16 O 4.858336 6.706613 7.440133 5.692364 1.408562 17 O 3.268630 4.820655 6.066487 3.752489 1.408005 18 H 1.080747 3.716932 5.560859 1.799618 3.707784 19 H 4.021915 5.614212 5.939576 5.102429 3.542748 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 4.340194 3.090300 0.000000 19 H 3.372947 4.318532 3.724651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107855 0.5712543 0.5200618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1557651407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128932017206E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025076 -0.000033367 -0.000031772 2 6 0.000005591 0.000005650 0.000031455 3 6 0.000095926 0.000008994 0.000120126 4 6 0.000132684 0.000006645 0.000083105 5 6 0.000118378 -0.000039717 0.000036349 6 6 0.000035627 -0.000047589 -0.000012462 7 1 0.000024331 0.000003140 0.000022292 8 1 -0.000011719 0.000000367 -0.000005013 9 1 -0.000003523 0.000003734 0.000002155 10 6 0.000179105 0.000051522 0.000214493 11 6 0.000171472 0.000030017 0.000093123 12 1 0.000013602 -0.000006417 0.000004330 13 1 0.000000488 -0.000006603 -0.000003044 14 1 0.000016367 0.000001311 0.000006594 15 16 -0.000529261 0.000087359 -0.000384627 16 8 0.000201025 -0.000155056 -0.000142893 17 8 -0.000455188 0.000079712 -0.000065174 18 1 0.000016723 0.000004942 0.000009714 19 1 0.000013449 0.000005355 0.000021247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529261 RMS 0.000127988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025742269 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.96190 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726738 -1.193034 -0.538970 2 6 0 1.621433 -1.544303 0.145964 3 6 0 0.788149 -0.553676 0.849495 4 6 0 1.186385 0.874026 0.729556 5 6 0 2.418751 1.168341 -0.021731 6 6 0 3.142005 0.202302 -0.619686 7 1 0 -0.914413 -0.283976 2.122545 8 1 0 3.345966 -1.928519 -1.050599 9 1 0 1.302688 -2.584034 0.218684 10 6 0 -0.279344 -0.953689 1.561135 11 6 0 0.468089 1.876140 1.263382 12 1 0 2.714376 2.216718 -0.074011 13 1 0 4.050683 0.422550 -1.176998 14 1 0 0.742286 2.917474 1.173299 15 16 0 -2.269424 -0.116195 -0.866463 16 8 0 -3.194133 -0.966058 -0.229038 17 8 0 -1.969892 1.259412 -0.861639 18 1 0 -0.451825 1.732298 1.812077 19 1 0 -0.579816 -1.986933 1.656536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473316 0.000000 4 C 2.873079 2.525502 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875870 2.469031 1.346802 7 H 4.600872 3.453376 2.142921 2.773939 4.221034 8 H 1.089103 2.133870 3.470300 3.960682 3.392468 9 H 2.129985 1.089921 2.187471 3.497527 3.922208 10 C 3.674813 2.442229 1.343869 2.486047 3.779973 11 C 4.215423 3.778657 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498327 2.187075 1.090514 13 H 2.184038 3.394112 3.962804 3.470300 2.134021 14 H 4.875058 4.662163 3.486521 2.137711 2.701499 15 S 5.121373 4.266529 3.533363 3.933247 4.933821 16 O 5.933320 4.864634 4.146307 4.847035 6.008586 17 O 5.308195 4.666229 3.717802 3.555630 4.469220 18 H 4.918155 4.220242 2.773044 2.142945 3.452695 19 H 4.047693 2.706149 2.139362 3.487670 4.665162 6 7 8 9 10 6 C 0.000000 7 H 4.920448 0.000000 8 H 2.183503 5.560952 0.000000 9 H 3.442327 3.718937 2.493144 0.000000 10 C 4.218758 1.080282 4.573218 2.638754 0.000000 11 C 3.673894 2.704731 5.302086 4.656297 2.941980 12 H 2.130375 4.924067 4.305301 5.012559 4.656989 13 H 1.088486 6.003194 2.457667 4.305688 5.304766 14 H 4.042969 3.727600 5.933677 5.611767 4.022443 15 S 5.426407 3.286088 5.903476 4.475238 3.248853 16 O 6.454789 3.345490 6.661395 4.799968 3.420653 17 O 5.225658 3.521567 6.201367 5.162262 3.691287 18 H 4.601083 2.091827 6.001642 4.924220 2.703192 19 H 4.881176 1.796993 4.769042 2.442902 1.080267 11 12 13 14 15 11 C 0.000000 12 H 2.636365 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436387 4.763825 0.000000 15 S 3.999952 5.559562 6.350624 4.736473 0.000000 16 O 4.870039 6.713015 7.437353 5.704714 1.408426 17 O 3.292388 4.845530 6.086634 3.774394 1.407848 18 H 1.080739 3.717098 5.560808 1.799605 3.727623 19 H 4.021941 5.614016 5.939364 5.102419 3.566505 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 4.355173 3.110772 0.000000 19 H 3.381157 4.337311 3.724682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024663 0.5685232 0.5181580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8677646242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129519617099E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023746 -0.000032664 -0.000028232 2 6 0.000006757 0.000003856 0.000032421 3 6 0.000090303 0.000004901 0.000117285 4 6 0.000122684 0.000003914 0.000075746 5 6 0.000109363 -0.000038743 0.000032471 6 6 0.000032508 -0.000045694 -0.000011853 7 1 0.000024068 0.000002409 0.000021319 8 1 -0.000011187 0.000000436 -0.000004425 9 1 -0.000003120 0.000003384 0.000002373 10 6 0.000176877 0.000046089 0.000207661 11 6 0.000154326 0.000026819 0.000078867 12 1 0.000012523 -0.000006108 0.000003844 13 1 0.000000329 -0.000006259 -0.000002840 14 1 0.000014528 0.000001178 0.000005104 15 16 -0.000504555 0.000089715 -0.000360822 16 8 0.000205062 -0.000138121 -0.000146152 17 8 -0.000435383 0.000075577 -0.000051859 18 1 0.000015032 0.000004508 0.000008279 19 1 0.000013630 0.000004804 0.000020814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504555 RMS 0.000121921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902572 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.23114 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725644 -1.194939 -0.540652 2 6 0 1.621931 -1.544508 0.147691 3 6 0 0.793661 -0.552886 0.855755 4 6 0 1.193046 0.874326 0.733720 5 6 0 2.424587 1.166573 -0.019778 6 6 0 3.144099 0.199510 -0.620576 7 1 0 -0.901716 -0.280899 2.137686 8 1 0 3.341234 -1.931127 -1.055610 9 1 0 1.300857 -2.583555 0.220025 10 6 0 -0.270055 -0.951619 1.573642 11 6 0 0.476477 1.877647 1.267540 12 1 0 2.722681 2.214269 -0.071357 13 1 0 4.052062 0.418223 -1.179661 14 1 0 0.751695 2.918593 1.176376 15 16 0 -2.278554 -0.113238 -0.875036 16 8 0 -3.188671 -0.975137 -0.233068 17 8 0 -1.987682 1.264042 -0.863771 18 1 0 -0.442830 1.735177 1.817592 19 1 0 -0.571474 -1.984449 1.670474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873106 2.525495 1.487056 0.000000 5 C 2.436942 2.832360 2.526463 1.473044 0.000000 6 C 1.458074 2.439022 2.875797 2.469028 1.346799 7 H 4.600729 3.453344 2.142809 2.773751 4.220678 8 H 1.089085 2.133873 3.470302 3.960679 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922211 10 C 3.674733 2.442225 1.343816 2.486003 3.779791 11 C 4.215341 3.778527 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498257 2.187094 1.090499 13 H 2.184035 3.394070 3.962720 3.470306 2.134018 14 H 4.875018 4.662056 3.486506 2.137700 2.701652 15 S 5.130681 4.278818 3.553510 3.951631 4.948628 16 O 5.926385 4.859120 4.150036 4.853312 6.011745 17 O 5.326015 4.684048 3.740838 3.580627 4.493322 18 H 4.917939 4.219969 2.772954 2.142880 3.452726 19 H 4.047641 2.706186 2.139330 3.487640 4.665005 6 7 8 9 10 6 C 0.000000 7 H 4.920104 0.000000 8 H 2.183514 5.560848 0.000000 9 H 3.442325 3.719003 2.493200 0.000000 10 C 4.218547 1.080281 4.573163 2.638799 0.000000 11 C 3.673871 2.704791 5.301945 4.656094 2.942066 12 H 2.130373 4.923616 4.305308 5.012545 4.656752 13 H 1.088489 6.002790 2.457664 4.305685 5.304512 14 H 4.043024 3.727551 5.933570 5.611579 4.022478 15 S 5.437621 3.316668 5.909260 4.484842 3.276122 16 O 6.452436 3.366393 6.650575 4.790423 3.432648 17 O 5.246670 3.546112 6.216370 5.176205 3.714886 18 H 4.600977 2.092271 6.001352 4.923831 2.703374 19 H 4.880990 1.797062 4.769032 2.443022 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636549 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436738 4.763945 0.000000 15 S 4.018016 5.574544 6.360184 4.752126 0.000000 16 O 4.880934 6.718820 7.434090 5.716131 1.408299 17 O 3.315280 4.870151 6.106857 3.795251 1.407705 18 H 1.080732 3.717273 5.560750 1.799589 3.746567 19 H 4.021983 5.613793 5.939124 5.102424 3.590985 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 4.369285 3.130215 0.000000 19 H 3.389970 4.356689 3.724756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942582 0.5658502 0.5162815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5849631306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130077940591E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022462 -0.000032071 -0.000024811 2 6 0.000007620 0.000002248 0.000033096 3 6 0.000084615 0.000001467 0.000114030 4 6 0.000113290 0.000001645 0.000068875 5 6 0.000101115 -0.000037778 0.000028936 6 6 0.000029799 -0.000044051 -0.000011120 7 1 0.000023693 0.000001789 0.000020234 8 1 -0.000010660 0.000000467 -0.000003857 9 1 -0.000002768 0.000003067 0.000002553 10 6 0.000173712 0.000041533 0.000199790 11 6 0.000138824 0.000023954 0.000065925 12 1 0.000011542 -0.000005823 0.000003404 13 1 0.000000213 -0.000005962 -0.000002624 14 1 0.000012880 0.000001009 0.000003785 15 16 -0.000479407 0.000091413 -0.000335985 16 8 0.000208301 -0.000122314 -0.000149429 17 8 -0.000417501 0.000070912 -0.000040028 18 1 0.000013501 0.000004121 0.000006978 19 1 0.000013693 0.000004371 0.000020247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479407 RMS 0.000116045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174470 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.50038 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724579 -1.196900 -0.542224 2 6 0 1.622494 -1.544810 0.149544 3 6 0 0.799205 -0.552223 0.862074 4 6 0 1.199524 0.874532 0.737700 5 6 0 2.430265 1.164748 -0.017935 6 6 0 3.146130 0.196675 -0.621451 7 1 0 -0.888781 -0.278027 2.153081 8 1 0 3.336568 -1.933769 -1.060451 9 1 0 1.299158 -2.583184 0.221564 10 6 0 -0.260575 -0.949722 1.586347 11 6 0 0.484430 1.879061 1.271172 12 1 0 2.730757 2.211774 -0.068881 13 1 0 4.053388 0.413876 -1.182273 14 1 0 0.760497 2.919644 1.178711 15 16 0 -2.287585 -0.110090 -0.883530 16 8 0 -3.182828 -0.984157 -0.237376 17 8 0 -2.005622 1.268836 -0.865510 18 1 0 -0.434329 1.737942 1.822470 19 1 0 -0.562795 -1.982166 1.684753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832358 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469019 1.346795 7 H 4.600583 3.453317 2.142704 2.773574 4.220305 8 H 1.089067 2.133876 3.470300 3.960664 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674650 2.442229 1.343767 2.485960 3.779593 11 C 4.215235 3.778377 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498178 2.187112 1.090484 13 H 2.184032 3.394030 3.962626 3.470308 2.134015 14 H 4.874953 4.661928 3.486491 2.137690 2.701805 15 S 5.139983 4.291198 3.573637 3.969609 4.963121 16 O 5.919092 4.853365 4.153546 4.859065 6.014380 17 O 5.344078 4.702145 3.764021 3.605374 4.517335 18 H 4.917700 4.219676 2.772873 2.142821 3.452759 19 H 4.047579 2.706221 2.139295 3.487608 4.664829 6 7 8 9 10 6 C 0.000000 7 H 4.919744 0.000000 8 H 2.183525 5.560741 0.000000 9 H 3.442325 3.719084 2.493260 0.000000 10 C 4.218322 1.080280 4.573109 2.638863 0.000000 11 C 3.673839 2.704903 5.301776 4.655866 2.942173 12 H 2.130374 4.923137 4.305316 5.012530 4.656490 13 H 1.088492 6.002362 2.457663 4.305684 5.304237 14 H 4.043067 3.727548 5.933431 5.611364 4.022530 15 S 5.448674 3.347516 5.915082 4.494680 3.303641 16 O 6.449620 3.387560 6.639408 4.780764 3.444810 17 O 5.267794 3.570996 6.231668 5.190507 3.738822 18 H 4.600864 2.092836 6.001030 4.923414 2.703605 19 H 4.880784 1.797133 4.769017 2.443156 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636745 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437107 4.764058 0.000000 15 S 4.035285 5.589137 6.369594 4.766857 0.000000 16 O 4.891065 6.724051 7.430354 5.726673 1.408180 17 O 3.337386 4.894593 6.127227 3.815157 1.407574 18 H 1.080723 3.717458 5.560687 1.799570 3.764600 19 H 4.022040 5.613542 5.938856 5.102443 3.616026 16 17 18 19 16 O 0.000000 17 O 2.618462 0.000000 18 H 4.382584 3.148691 0.000000 19 H 3.399290 4.376598 3.724873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861842 0.5632376 0.5144318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3075600681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130608127968E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021194 -0.000031566 -0.000021458 2 6 0.000008177 0.000000823 0.000033472 3 6 0.000078850 -0.000001301 0.000110250 4 6 0.000104435 -0.000000163 0.000062413 5 6 0.000093552 -0.000036803 0.000025684 6 6 0.000027461 -0.000042632 -0.000010255 7 1 0.000023177 0.000001282 0.000019041 8 1 -0.000010129 0.000000462 -0.000003304 9 1 -0.000002468 0.000002785 0.000002694 10 6 0.000169399 0.000037799 0.000190792 11 6 0.000124878 0.000021409 0.000054228 12 1 0.000010644 -0.000005561 0.000002997 13 1 0.000000135 -0.000005707 -0.000002399 14 1 0.000011415 0.000000812 0.000002630 15 16 -0.000453539 0.000092448 -0.000310050 16 8 0.000210742 -0.000107478 -0.000152646 17 8 -0.000401278 0.000065561 -0.000029421 18 1 0.000012124 0.000003780 0.000005797 19 1 0.000013618 0.000004048 0.000019536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453539 RMS 0.000110279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588300 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.76962 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723542 -1.198927 -0.543675 2 6 0 1.623108 -1.545207 0.151516 3 6 0 0.804759 -0.551668 0.868419 4 6 0 1.205826 0.874656 0.741488 5 6 0 2.435804 1.162862 -0.016202 6 6 0 3.148114 0.193785 -0.622300 7 1 0 -0.875671 -0.275313 2.168626 8 1 0 3.331973 -1.936464 -1.065095 9 1 0 1.297566 -2.582914 0.223296 10 6 0 -0.250958 -0.947963 1.599172 11 6 0 0.491978 1.880397 1.274293 12 1 0 2.738629 2.209227 -0.066583 13 1 0 4.054685 0.409484 -1.184814 14 1 0 0.768744 2.920638 1.180343 15 16 0 -2.296480 -0.106762 -0.891897 16 8 0 -3.176599 -0.993141 -0.241989 17 8 0 -2.023774 1.273794 -0.866861 18 1 0 -0.426293 1.740618 1.826730 19 1 0 -0.553854 -1.980044 1.699284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873126 2.525457 1.487067 0.000000 5 C 2.437021 2.832356 2.526356 1.473093 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 4.600432 3.453297 2.142605 2.773407 4.219916 8 H 1.089049 2.133880 3.470294 3.960636 3.392509 9 H 2.130041 1.089939 2.187465 3.497390 3.922217 10 C 3.674565 2.442239 1.343722 2.485917 3.779379 11 C 4.215106 3.778206 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498089 2.187131 1.090468 13 H 2.184030 3.393989 3.962524 3.470306 2.134012 14 H 4.874863 4.661780 3.486475 2.137680 2.701960 15 S 5.149243 4.303604 3.593652 3.987139 4.977278 16 O 5.911432 4.847351 4.156815 4.864313 6.016509 17 O 5.362444 4.720551 3.787361 3.629933 4.541338 18 H 4.917438 4.219363 2.772801 2.142767 3.452795 19 H 4.047509 2.706258 2.139257 3.487572 4.664633 6 7 8 9 10 6 C 0.000000 7 H 4.919366 0.000000 8 H 2.183536 5.560633 0.000000 9 H 3.442327 3.719179 2.493323 0.000000 10 C 4.218082 1.080278 4.573057 2.638945 0.000000 11 C 3.673797 2.705066 5.301578 4.655611 2.942298 12 H 2.130377 4.922628 4.305327 5.012516 4.656202 13 H 1.088494 6.001910 2.457665 4.305685 5.303942 14 H 4.043099 3.727587 5.933260 5.611121 4.022596 15 S 5.459543 3.378447 5.920919 4.504681 3.331246 16 O 6.446349 3.408902 6.627885 4.770956 3.457063 17 O 5.289106 3.596116 6.247325 5.205184 3.763030 18 H 4.600741 2.093516 6.000678 4.922969 2.703884 19 H 4.880558 1.797208 4.768998 2.443307 1.080259 11 12 13 14 15 11 C 0.000000 12 H 2.636953 0.000000 13 H 4.572053 2.494297 0.000000 14 H 1.080522 2.437494 4.764165 0.000000 15 S 4.051749 5.603327 6.378841 4.780682 0.000000 16 O 4.900488 6.728733 7.426152 5.736412 1.408068 17 O 3.358796 4.918939 6.147828 3.834226 1.407455 18 H 1.080715 3.717655 5.560618 1.799549 3.781712 19 H 4.022112 5.613263 5.938560 5.102474 3.641448 16 17 18 19 16 O 0.000000 17 O 2.618866 0.000000 18 H 4.395136 3.166275 0.000000 19 H 3.409004 4.396956 3.725029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782685 0.5606883 0.5126078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0357555748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110900479E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019918 -0.000031120 -0.000018162 2 6 0.000008420 -0.000000417 0.000033559 3 6 0.000073022 -0.000003415 0.000105871 4 6 0.000096079 -0.000001534 0.000056285 5 6 0.000086589 -0.000035812 0.000022673 6 6 0.000025466 -0.000041414 -0.000009263 7 1 0.000022507 0.000000883 0.000017749 8 1 -0.000009586 0.000000420 -0.000002764 9 1 -0.000002212 0.000002539 0.000002799 10 6 0.000163824 0.000034817 0.000180688 11 6 0.000112376 0.000019180 0.000043691 12 1 0.000009824 -0.000005321 0.000002619 13 1 0.000000092 -0.000005490 -0.000002162 14 1 0.000010122 0.000000598 0.000001626 15 16 -0.000426847 0.000092879 -0.000283098 16 8 0.000212408 -0.000093451 -0.000155742 17 8 -0.000386452 0.000059351 -0.000019784 18 1 0.000010894 0.000003483 0.000004731 19 1 0.000013392 0.000003823 0.000018682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426847 RMS 0.000104583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035187470 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.03886 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722538 -1.201032 -0.544990 2 6 0 1.623758 -1.545694 0.153601 3 6 0 0.810299 -0.551204 0.874757 4 6 0 1.211962 0.874710 0.745079 5 6 0 2.441219 1.160912 -0.014579 6 6 0 3.150064 0.190823 -0.623111 7 1 0 -0.862461 -0.272706 2.184212 8 1 0 3.327455 -1.939234 -1.069511 9 1 0 1.296056 -2.582739 0.225214 10 6 0 -0.241268 -0.946302 1.612035 11 6 0 0.499156 1.881671 1.276921 12 1 0 2.746327 2.206622 -0.064465 13 1 0 4.055975 0.405021 -1.187266 14 1 0 0.776496 2.921586 1.181313 15 16 0 -2.305202 -0.103267 -0.900088 16 8 0 -3.169973 -1.002113 -0.246936 17 8 0 -2.042201 1.278912 -0.867820 18 1 0 -0.418685 1.743229 1.830392 19 1 0 -0.544733 -1.978038 1.713971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875537 2.468985 1.346790 7 H 4.600277 3.453283 2.142513 2.773247 4.219508 8 H 1.089031 2.133884 3.470285 3.960596 3.392521 9 H 2.130065 1.089945 2.187465 3.497325 3.922222 10 C 3.674478 2.442257 1.343680 2.485875 3.779148 11 C 4.214955 3.778016 2.485443 1.343473 2.441122 12 H 3.441450 3.922701 3.497991 2.187150 1.090453 13 H 2.184028 3.393949 3.962413 3.470299 2.134011 14 H 4.874750 4.661613 3.486458 2.137670 2.702117 15 S 5.158426 4.315968 3.613457 4.004180 4.991071 16 O 5.903397 4.841050 4.159818 4.869077 6.018152 17 O 5.381179 4.739299 3.810861 3.654368 4.565414 18 H 4.917153 4.219030 2.772736 2.142718 3.452834 19 H 4.047432 2.706294 2.139217 3.487535 4.664419 6 7 8 9 10 6 C 0.000000 7 H 4.918972 0.000000 8 H 2.183548 5.560524 0.000000 9 H 3.442332 3.719290 2.493390 0.000000 10 C 4.217827 1.080277 4.573006 2.639046 0.000000 11 C 3.673745 2.705276 5.301352 4.655329 2.942441 12 H 2.130383 4.922089 4.305339 5.012502 4.655889 13 H 1.088497 6.001432 2.457669 4.305689 5.303626 14 H 4.043122 3.727666 5.933057 5.610852 4.022676 15 S 5.470204 3.409269 5.926745 4.514770 3.358764 16 O 6.442630 3.430324 6.615996 4.760958 3.469323 17 O 5.310691 3.621354 6.263414 5.220252 3.787429 18 H 4.600610 2.094307 6.000295 4.922493 2.704207 19 H 4.880312 1.797286 4.768975 2.443474 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.637174 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080501 2.437902 4.764268 0.000000 15 S 4.067403 5.617098 6.387911 4.793624 0.000000 16 O 4.909262 6.732895 7.421494 5.745427 1.407963 17 O 3.379605 4.943281 6.168751 3.852581 1.407348 18 H 1.080707 3.717864 5.560543 1.799524 3.797895 19 H 4.022197 5.612957 5.938237 5.102518 3.667059 16 17 18 19 16 O 0.000000 17 O 2.619244 0.000000 18 H 4.407015 3.183040 0.000000 19 H 3.418987 4.417667 3.725222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705368 0.5582049 0.5108086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7697780423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131586728253E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018618 -0.000030713 -0.000014917 2 6 0.000008370 -0.000001483 0.000033354 3 6 0.000067157 -0.000004896 0.000100881 4 6 0.000088182 -0.000002490 0.000050456 5 6 0.000080172 -0.000034797 0.000019867 6 6 0.000023778 -0.000040367 -0.000008159 7 1 0.000021678 0.000000589 0.000016380 8 1 -0.000009027 0.000000344 -0.000002236 9 1 -0.000002001 0.000002327 0.000002870 10 6 0.000156978 0.000032506 0.000169599 11 6 0.000101201 0.000017259 0.000034223 12 1 0.000009070 -0.000005102 0.000002266 13 1 0.000000079 -0.000005309 -0.000001913 14 1 0.000008992 0.000000378 0.000000766 15 16 -0.000399394 0.000092850 -0.000255346 16 8 0.000213346 -0.000080075 -0.000158668 17 8 -0.000372776 0.000052072 -0.000010886 18 1 0.000009800 0.000003229 0.000003766 19 1 0.000013013 0.000003680 0.000017698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399394 RMS 0.000098953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038035284 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.30810 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721568 -1.203228 -0.546154 2 6 0 1.624426 -1.546266 0.155792 3 6 0 0.815799 -0.550808 0.881053 4 6 0 1.217940 0.874705 0.748462 5 6 0 2.446531 1.158893 -0.013067 6 6 0 3.151999 0.187775 -0.623873 7 1 0 -0.849230 -0.270153 2.199726 8 1 0 3.323023 -1.942102 -1.073663 9 1 0 1.294597 -2.582649 0.227311 10 6 0 -0.231570 -0.944698 1.624852 11 6 0 0.506000 1.882902 1.279072 12 1 0 2.753879 2.203950 -0.062529 13 1 0 4.057284 0.400457 -1.189606 14 1 0 0.783818 2.922502 1.181658 15 16 0 -2.313711 -0.099615 -0.908056 16 8 0 -3.162941 -1.011101 -0.252245 17 8 0 -2.060972 1.284186 -0.868373 18 1 0 -0.411472 1.745808 1.833472 19 1 0 -0.535524 -1.976101 1.728715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873105 2.525388 1.487072 0.000000 5 C 2.437097 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468959 1.346788 7 H 4.600118 3.453275 2.142425 2.773095 4.219084 8 H 1.089014 2.133888 3.470272 3.960545 3.392533 9 H 2.130093 1.089951 2.187465 3.497252 3.922228 10 C 3.674388 2.442282 1.343640 2.485833 3.778902 11 C 4.214782 3.777807 2.485425 1.343453 2.441203 12 H 3.441482 3.922683 3.497884 2.187169 1.090437 13 H 2.184027 3.393910 3.962293 3.470288 2.134010 14 H 4.874614 4.661428 3.486441 2.137661 2.702277 15 S 5.167492 4.328221 3.632949 4.020685 5.004474 16 O 5.894976 4.834437 4.162524 4.873376 6.019324 17 O 5.400346 4.758417 3.834515 3.678735 4.589644 18 H 4.916846 4.218678 2.772678 2.142674 3.452877 19 H 4.047346 2.706332 2.139174 3.487496 4.664188 6 7 8 9 10 6 C 0.000000 7 H 4.918561 0.000000 8 H 2.183561 5.560413 0.000000 9 H 3.442340 3.719416 2.493461 0.000000 10 C 4.217558 1.080275 4.572957 2.639165 0.000000 11 C 3.673685 2.705531 5.301098 4.655023 2.942600 12 H 2.130392 4.921522 4.305353 5.012489 4.655550 13 H 1.088499 6.000931 2.457675 4.305696 5.303291 14 H 4.043137 3.727781 5.932825 5.610558 4.022769 15 S 5.480633 3.439782 5.932534 4.524865 3.386016 16 O 6.438468 3.451728 6.603728 4.750725 3.481499 17 O 5.332632 3.646577 6.280007 5.235722 3.811930 18 H 4.600472 2.095202 5.999882 4.921989 2.704572 19 H 4.880047 1.797366 4.768949 2.443657 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.637409 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438331 4.764367 0.000000 15 S 4.082239 5.630435 6.396790 4.805703 0.000000 16 O 4.917450 6.736565 7.416387 5.753801 1.407866 17 O 3.399901 4.967709 6.190091 3.870340 1.407252 18 H 1.080699 3.718086 5.560464 1.799497 3.813146 19 H 4.022295 5.612625 5.937889 5.102573 3.692657 16 17 18 19 16 O 0.000000 17 O 2.619598 0.000000 18 H 4.418297 3.199049 0.000000 19 H 3.429103 4.438618 3.725449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630163 0.5557910 0.5090334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5099134098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035997094E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017294 -0.000030325 -0.000011747 2 6 0.000008044 -0.000002383 0.000032874 3 6 0.000061302 -0.000005784 0.000095327 4 6 0.000080728 -0.000003063 0.000044877 5 6 0.000074253 -0.000033758 0.000017248 6 6 0.000022365 -0.000039466 -0.000006954 7 1 0.000020697 0.000000392 0.000014958 8 1 -0.000008453 0.000000235 -0.000001725 9 1 -0.000001830 0.000002149 0.000002904 10 6 0.000148933 0.000030775 0.000157722 11 6 0.000091242 0.000015641 0.000025739 12 1 0.000008374 -0.000004904 0.000001935 13 1 0.000000095 -0.000005158 -0.000001654 14 1 0.000008011 0.000000163 0.000000035 15 16 -0.000371411 0.000092536 -0.000227113 16 8 0.000213621 -0.000067214 -0.000161396 17 8 -0.000359997 0.000043542 -0.000002531 18 1 0.000008830 0.000003017 0.000002892 19 1 0.000012492 0.000003605 0.000016608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371411 RMS 0.000093423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041203223 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.57734 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720633 -1.205527 -0.547152 2 6 0 1.625093 -1.546916 0.158079 3 6 0 0.821229 -0.550460 0.887269 4 6 0 1.223767 0.874655 0.751627 5 6 0 2.451757 1.156801 -0.011668 6 6 0 3.153934 0.184622 -0.624572 7 1 0 -0.836061 -0.267596 2.215054 8 1 0 3.318685 -1.945095 -1.077516 9 1 0 1.293158 -2.582636 0.229579 10 6 0 -0.221937 -0.943107 1.637537 11 6 0 0.512546 1.884111 1.280756 12 1 0 2.761314 2.201205 -0.060782 13 1 0 4.058639 0.395762 -1.191814 14 1 0 0.790773 2.923400 1.181413 15 16 0 -2.321966 -0.095819 -0.915758 16 8 0 -3.155490 -1.020132 -0.257948 17 8 0 -2.080147 1.289609 -0.868492 18 1 0 -0.404620 1.748386 1.835985 19 1 0 -0.526323 -1.974183 1.743416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873080 2.525345 1.487074 0.000000 5 C 2.437136 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 4.599954 3.453272 2.142344 2.772950 4.218643 8 H 1.088997 2.133893 3.470256 3.960484 3.392544 9 H 2.130123 1.089958 2.187467 3.497171 3.922236 10 C 3.674296 2.442314 1.343603 2.485791 3.778641 11 C 4.214589 3.777580 2.485408 1.343434 2.441287 12 H 3.441516 3.922666 3.497770 2.187189 1.090421 13 H 2.184027 3.393871 3.962164 3.470274 2.134009 14 H 4.874457 4.661226 3.486424 2.137652 2.702440 15 S 5.176402 4.340286 3.652024 4.036610 5.017457 16 O 5.886157 4.827479 4.164902 4.877229 6.020043 17 O 5.420005 4.777920 3.858306 3.703083 4.614102 18 H 4.916518 4.218307 2.772627 2.142635 3.452924 19 H 4.047254 2.706370 2.139129 3.487455 4.663941 6 7 8 9 10 6 C 0.000000 7 H 4.918134 0.000000 8 H 2.183574 5.560301 0.000000 9 H 3.442350 3.719556 2.493535 0.000000 10 C 4.217276 1.080274 4.572909 2.639301 0.000000 11 C 3.673618 2.705826 5.300819 4.654692 2.942774 12 H 2.130402 4.920927 4.305370 5.012477 4.655188 13 H 1.088501 6.000407 2.457683 4.305705 5.302936 14 H 4.043144 3.727929 5.932567 5.610241 4.022873 15 S 5.490803 3.469785 5.938261 4.534885 3.412819 16 O 6.433870 3.473011 6.591070 4.740208 3.493499 17 O 5.355006 3.671633 6.297173 5.251593 3.836423 18 H 4.600326 2.096191 5.999441 4.921457 2.704975 19 H 4.879765 1.797448 4.768920 2.443856 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.637657 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080464 2.438780 4.764463 0.000000 15 S 4.096249 5.643318 6.405465 4.816944 0.000000 16 O 4.925112 6.739768 7.410839 5.761615 1.407776 17 O 3.419759 4.992309 6.211940 3.887617 1.407167 18 H 1.080691 3.718321 5.560381 1.799468 3.827453 19 H 4.022404 5.612269 5.937516 5.102638 3.718037 16 17 18 19 16 O 0.000000 17 O 2.619930 0.000000 18 H 4.429056 3.214352 0.000000 19 H 3.439214 4.459683 3.725709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557358 0.5534507 0.5072819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2565318716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132459152757E-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=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015960 -0.000029936 -0.000008677 2 6 0.000007461 -0.000003123 0.000032139 3 6 0.000055525 -0.000006128 0.000089267 4 6 0.000073708 -0.000003292 0.000039550 5 6 0.000068792 -0.000032688 0.000014815 6 6 0.000021205 -0.000038683 -0.000005667 7 1 0.000019582 0.000000283 0.000013519 8 1 -0.000007864 0.000000098 -0.000001239 9 1 -0.000001696 0.000002002 0.000002908 10 6 0.000139836 0.000029540 0.000145312 11 6 0.000082383 0.000014313 0.000018142 12 1 0.000007734 -0.000004726 0.000001624 13 1 0.000000131 -0.000005036 -0.000001388 14 1 0.000007163 -0.000000038 -0.000000584 15 16 -0.000343209 0.000092199 -0.000198840 16 8 0.000213272 -0.000054792 -0.000163866 17 8 -0.000347883 0.000033581 0.000005445 18 1 0.000007976 0.000002843 0.000002100 19 1 0.000011844 0.000003581 0.000015441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347883 RMS 0.000088050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044761612 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.84658 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719737 -1.207941 -0.547967 2 6 0 1.625737 -1.547639 0.160455 3 6 0 0.826557 -0.550136 0.893366 4 6 0 1.229450 0.874575 0.754558 5 6 0 2.456915 1.154630 -0.010384 6 6 0 3.155886 0.181349 -0.625194 7 1 0 -0.823042 -0.264979 2.230084 8 1 0 3.314451 -1.948236 -1.081031 9 1 0 1.291705 -2.582688 0.232009 10 6 0 -0.212442 -0.941486 1.650004 11 6 0 0.518826 1.885320 1.281979 12 1 0 2.768663 2.198379 -0.059229 13 1 0 4.060068 0.390905 -1.193861 14 1 0 0.797422 2.924296 1.180605 15 16 0 -2.329927 -0.091890 -0.923152 16 8 0 -3.147609 -1.029232 -0.264075 17 8 0 -2.099776 1.295163 -0.868135 18 1 0 -0.398098 1.750999 1.837933 19 1 0 -0.517229 -1.972234 1.757975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.599786 3.453274 2.142267 2.772811 4.218187 8 H 1.088980 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089965 2.187470 3.497084 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778367 11 C 4.214377 3.777337 2.485390 1.343415 2.441372 12 H 3.441551 3.922651 3.497648 2.187209 1.090405 13 H 2.184028 3.393832 3.962029 3.470256 2.134009 14 H 4.874283 4.661010 3.486406 2.137644 2.702607 15 S 5.185117 4.352090 3.670574 4.051904 5.029991 16 O 5.876928 4.820146 4.166917 4.880650 6.020324 17 O 5.440197 4.797809 3.882195 3.727435 4.638849 18 H 4.916171 4.217921 2.772581 2.142600 3.452974 19 H 4.047155 2.706410 2.139082 3.487413 4.663679 6 7 8 9 10 6 C 0.000000 7 H 4.917692 0.000000 8 H 2.183589 5.560187 0.000000 9 H 3.442364 3.719709 2.493613 0.000000 10 C 4.216980 1.080271 4.572863 2.639453 0.000000 11 C 3.673543 2.706159 5.300517 4.654339 2.942962 12 H 2.130415 4.920307 4.305389 5.012467 4.654805 13 H 1.088504 5.999863 2.457694 4.305717 5.302564 14 H 4.043145 3.728108 5.932284 5.609904 4.022988 15 S 5.500689 3.499079 5.943900 4.544743 3.438995 16 O 6.428839 3.494070 6.578009 4.729359 3.505225 17 O 5.377880 3.696356 6.314968 5.267845 3.860784 18 H 4.600174 2.097267 5.998976 4.920901 2.705413 19 H 4.879466 1.797534 4.768889 2.444068 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637918 0.000000 13 H 4.572030 2.494410 0.000000 14 H 1.080446 2.439248 4.764558 0.000000 15 S 4.109422 5.655732 6.413923 4.827368 0.000000 16 O 4.932306 6.742529 7.404857 5.768948 1.407692 17 O 3.439237 5.017153 6.234378 3.904506 1.407093 18 H 1.080683 3.718567 5.560295 1.799437 3.840806 19 H 4.022524 5.611891 5.937122 5.102712 3.742995 16 17 18 19 16 O 0.000000 17 O 2.620239 0.000000 18 H 4.439362 3.228978 0.000000 19 H 3.449180 4.480713 3.725996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487257 0.5511890 0.5055546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0101153198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Exo\IRC\IRC_try3_exo_xyleneSO2_N300.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856807488E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014633 -0.000029525 -0.000005755 2 6 0.000006646 -0.000003708 0.000031177 3 6 0.000049891 -0.000006003 0.000082839 4 6 0.000067116 -0.000003220 0.000034468 5 6 0.000063769 -0.000031598 0.000012571 6 6 0.000020254 -0.000038002 -0.000004333 7 1 0.000018354 0.000000248 0.000012083 8 1 -0.000007265 -0.000000061 -0.000000784 9 1 -0.000001595 0.000001891 0.000002879 10 6 0.000129915 0.000028726 0.000132658 11 6 0.000074519 0.000013265 0.000011340 12 1 0.000007149 -0.000004565 0.000001342 13 1 0.000000189 -0.000004937 -0.000001113 14 1 0.000006438 -0.000000216 -0.000001106 15 16 -0.000315259 0.000092019 -0.000170932 16 8 0.000212417 -0.000042670 -0.000166100 17 8 -0.000336215 0.000022047 0.000013164 18 1 0.000007224 0.000002706 0.000001383 19 1 0.000011084 0.000003603 0.000014219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336215 RMS 0.000082917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048831188 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 12.11581 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11581 2 -0.00952 -11.84658 3 -0.00948 -11.57734 4 -0.00943 -11.30810 5 -0.00938 -11.03886 6 -0.00933 -10.76962 7 -0.00928 -10.50038 8 -0.00922 -10.23114 9 -0.00917 -9.96190 10 -0.00910 -9.69266 11 -0.00904 -9.42343 12 -0.00897 -9.15419 13 -0.00890 -8.88495 14 -0.00882 -8.61571 15 -0.00874 -8.34646 16 -0.00865 -8.07722 17 -0.00856 -7.80796 18 -0.00846 -7.53871 19 -0.00835 -7.26945 20 -0.00823 -7.00019 21 -0.00811 -6.73093 22 -0.00798 -6.46167 23 -0.00784 -6.19241 24 -0.00768 -5.92315 25 -0.00752 -5.65389 26 -0.00735 -5.38463 27 -0.00716 -5.11537 28 -0.00695 -4.84612 29 -0.00673 -4.57686 30 -0.00649 -4.30761 31 -0.00623 -4.03836 32 -0.00595 -3.76911 33 -0.00564 -3.49986 34 -0.00531 -3.23061 35 -0.00494 -2.96137 36 -0.00455 -2.69213 37 -0.00411 -2.42290 38 -0.00365 -2.15367 39 -0.00315 -1.88444 40 -0.00262 -1.61521 41 -0.00207 -1.34599 42 -0.00152 -1.07677 43 -0.00098 -0.80755 44 -0.00050 -0.53835 45 -0.00015 -0.26919 46 0.00000 0.00000 47 -0.00020 0.26918 48 -0.00091 0.53830 49 -0.00237 0.80748 50 -0.00479 1.07669 51 -0.00829 1.34591 52 -0.01286 1.61514 53 -0.01834 1.88438 54 -0.02445 2.15362 55 -0.03089 2.42286 56 -0.03733 2.69209 57 -0.04346 2.96129 58 -0.04898 3.23040 59 -0.05366 3.49931 60 -0.05741 3.76777 61 -0.06030 4.03582 62 -0.06253 4.30398 63 -0.06426 4.57219 64 -0.06563 4.84043 65 -0.06674 5.10897 66 -0.06767 5.37778 67 -0.06845 5.64668 68 -0.06911 5.91558 69 -0.06967 6.18443 70 -0.07014 6.45323 71 -0.07056 6.72206 72 -0.07092 6.99096 73 -0.07125 7.25995 74 -0.07155 7.52903 75 -0.07183 7.79816 76 -0.07209 8.06731 77 -0.07234 8.33649 78 -0.07257 8.60568 79 -0.07278 8.87487 80 -0.07298 9.14408 81 -0.07318 9.41330 82 -0.07336 9.68252 83 -0.07353 9.95176 84 -0.07370 10.22100 85 -0.07385 10.49025 86 -0.07400 10.75950 87 -0.07413 11.02875 88 -0.07426 11.29801 89 -0.07438 11.56727 90 -0.07450 11.83653 91 -0.07460 12.10579 92 -0.07470 12.37505 93 -0.07479 12.64431 94 -0.07487 12.91357 95 -0.07494 13.18283 96 -0.07500 13.45209 97 -0.07506 13.72135 98 -0.07510 13.99061 99 -0.07514 14.25987 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719737 -1.207941 -0.547967 2 6 0 1.625737 -1.547639 0.160455 3 6 0 0.826557 -0.550136 0.893366 4 6 0 1.229450 0.874575 0.754558 5 6 0 2.456915 1.154630 -0.010384 6 6 0 3.155886 0.181349 -0.625194 7 1 0 -0.823042 -0.264979 2.230084 8 1 0 3.314451 -1.948236 -1.081031 9 1 0 1.291705 -2.582688 0.232009 10 6 0 -0.212442 -0.941486 1.650004 11 6 0 0.518826 1.885320 1.281979 12 1 0 2.768663 2.198379 -0.059229 13 1 0 4.060068 0.390905 -1.193861 14 1 0 0.797422 2.924296 1.180605 15 16 0 -2.329927 -0.091890 -0.923152 16 8 0 -3.147609 -1.029232 -0.264075 17 8 0 -2.099776 1.295163 -0.868135 18 1 0 -0.398098 1.750999 1.837933 19 1 0 -0.517229 -1.972234 1.757975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 4.599786 3.453274 2.142267 2.772811 4.218187 8 H 1.088980 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089965 2.187470 3.497084 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778367 11 C 4.214377 3.777337 2.485390 1.343415 2.441372 12 H 3.441551 3.922651 3.497648 2.187209 1.090405 13 H 2.184028 3.393832 3.962029 3.470256 2.134009 14 H 4.874283 4.661010 3.486406 2.137644 2.702607 15 S 5.185117 4.352090 3.670574 4.051904 5.029991 16 O 5.876928 4.820146 4.166917 4.880650 6.020324 17 O 5.440197 4.797809 3.882195 3.727435 4.638849 18 H 4.916171 4.217921 2.772581 2.142600 3.452974 19 H 4.047155 2.706410 2.139082 3.487413 4.663679 6 7 8 9 10 6 C 0.000000 7 H 4.917692 0.000000 8 H 2.183589 5.560187 0.000000 9 H 3.442364 3.719709 2.493613 0.000000 10 C 4.216980 1.080271 4.572863 2.639453 0.000000 11 C 3.673543 2.706159 5.300517 4.654339 2.942962 12 H 2.130415 4.920307 4.305389 5.012467 4.654805 13 H 1.088504 5.999863 2.457694 4.305717 5.302564 14 H 4.043145 3.728108 5.932284 5.609904 4.022988 15 S 5.500689 3.499079 5.943900 4.544743 3.438995 16 O 6.428839 3.494070 6.578009 4.729359 3.505225 17 O 5.377880 3.696356 6.314968 5.267845 3.860784 18 H 4.600174 2.097267 5.998976 4.920901 2.705413 19 H 4.879466 1.797534 4.768889 2.444068 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637918 0.000000 13 H 4.572030 2.494410 0.000000 14 H 1.080446 2.439248 4.764558 0.000000 15 S 4.109422 5.655732 6.413923 4.827368 0.000000 16 O 4.932306 6.742529 7.404857 5.768948 1.407692 17 O 3.439237 5.017153 6.234378 3.904506 1.407093 18 H 1.080683 3.718567 5.560295 1.799437 3.840806 19 H 4.022524 5.611891 5.937122 5.102712 3.742995 16 17 18 19 16 O 0.000000 17 O 2.620239 0.000000 18 H 4.439362 3.228978 0.000000 19 H 3.449180 4.480713 3.725996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487257 0.5511890 0.5055546 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123514 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188135 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930885 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968041 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155892 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 0.838012 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847519 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389942 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330063 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 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 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842797 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854291 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570559 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840995 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 0.837125 Mulliken charges: 1 1 C -0.123514 2 C -0.188135 3 C 0.069115 4 C 0.031959 5 C -0.149572 6 C -0.155892 7 H 0.161988 8 H 0.145166 9 H 0.152481 10 C -0.389942 11 C -0.330063 12 H 0.150637 13 H 0.148142 14 H 0.157203 15 S 1.145709 16 O -0.576602 17 O -0.570559 18 H 0.159005 19 H 0.162875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021652 2 C -0.035654 3 C 0.069115 4 C 0.031959 5 C 0.001065 6 C -0.007751 10 C -0.065079 11 C -0.013855 15 S 1.145709 16 O -0.576602 17 O -0.570559 APT charges: 1 1 C -0.123514 2 C -0.188135 3 C 0.069115 4 C 0.031959 5 C -0.149572 6 C -0.155892 7 H 0.161988 8 H 0.145166 9 H 0.152481 10 C -0.389942 11 C -0.330063 12 H 0.150637 13 H 0.148142 14 H 0.157203 15 S 1.145709 16 O -0.576602 17 O -0.570559 18 H 0.159005 19 H 0.162875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021652 2 C -0.035654 3 C 0.069115 4 C 0.031959 5 C 0.001065 6 C -0.007751 10 C -0.065079 11 C -0.013855 15 S 1.145709 16 O -0.576602 17 O -0.570559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1788 Y= 0.1587 Z= -1.4936 Tot= 1.9093 N-N= 3.220101153198D+02 E-N=-5.727562022102D+02 KE=-3.406296477723D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.839 114.523 -39.661 -1.433 43.580 This type of calculation cannot be archived. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 9 minutes 22.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 10:36:42 2017.