Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7684. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt _TS_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,stepsize=30,maxcycle=50) pm6 geom=connect ivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/6=50,10=4,14=-1,18=10,26=1,38=1,39=30,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,39=30,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,39=30,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.77872 0.14899 -0.76677 C 1.93598 1.17362 -0.49827 C 0.76277 0.99853 0.35231 C 0.48965 -0.33521 0.88064 C 1.42772 -1.40202 0.54119 C 2.51557 -1.17105 -0.23122 H -0.05791 2.94959 -0.0301 H 3.66185 0.27914 -1.38845 H 2.11015 2.17181 -0.901 C -0.12929 2.02185 0.5246 C -0.67835 -0.6205 1.54624 H 1.2146 -2.39399 0.93844 H 3.21954 -1.96637 -0.47667 H -1.24489 0.12959 2.08555 O -1.76713 1.13231 -0.4492 O -1.81731 -1.38207 -1.1587 S -2.06549 -0.27949 -0.2893 H -0.88661 2.04192 1.30067 H -0.90997 -1.62697 1.87123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.300 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 50 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 2.778719 0.148986 -0.766765 2 6 0 1.935978 1.173619 -0.498273 3 6 0 0.762766 0.998531 0.352313 4 6 0 0.489645 -0.335205 0.880641 5 6 0 1.427724 -1.402024 0.541194 6 6 0 2.515569 -1.171053 -0.231219 7 1 0 -0.057905 2.949592 -0.030097 8 1 0 3.661848 0.279143 -1.388447 9 1 0 2.110152 2.171808 -0.901004 10 6 0 -0.129293 2.021847 0.524601 11 6 0 -0.678345 -0.620498 1.546244 12 1 0 1.214595 -2.393991 0.938444 13 1 0 3.219541 -1.966366 -0.476672 14 1 0 -1.244891 0.129587 2.085548 15 8 0 -1.767126 1.132314 -0.449199 16 8 0 -1.817306 -1.382070 -1.158703 17 16 0 -2.065493 -0.279494 -0.289304 18 1 0 -0.886611 2.041924 1.300671 19 1 0 -0.909967 -1.626970 1.871226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457260 1.459650 0.000000 4 C 2.861511 2.503963 1.460335 0.000000 5 C 2.437535 2.823606 2.498101 1.460589 0.000000 6 C 1.448641 2.429965 2.849548 2.457487 1.354022 7 H 4.053703 2.710874 2.150902 3.452412 4.633576 8 H 1.087817 2.138019 3.457230 3.948298 3.397226 9 H 2.134669 1.090372 2.182391 3.476408 3.913811 10 C 3.692122 2.455831 1.368440 2.462832 3.761312 11 C 4.230060 3.772743 2.474576 1.374271 2.460983 12 H 3.438161 3.913105 3.472305 2.183459 1.089601 13 H 2.180182 3.392272 3.938727 3.457646 2.136619 14 H 4.932089 4.228955 2.791031 2.162510 3.445828 15 O 4.661812 3.703659 2.657193 3.002516 4.196524 16 O 4.860164 4.588557 3.821937 3.252211 3.663368 17 S 4.886507 4.262274 3.169238 2.810802 3.761963 18 H 4.614342 3.457913 2.169907 2.778713 4.218261 19 H 4.870259 4.642976 3.463869 2.146818 2.698960 6 7 8 9 10 6 C 0.000000 7 H 4.862400 0.000000 8 H 2.180872 4.776293 0.000000 9 H 3.433321 2.462498 2.495504 0.000000 10 C 4.214400 1.083281 4.590155 2.658938 0.000000 11 C 3.696427 3.951625 5.315923 4.643459 2.885689 12 H 2.134531 5.577742 4.306868 5.003210 4.634320 13 H 1.090113 5.925177 2.463591 4.305263 5.303120 14 H 4.604360 3.719855 6.013909 4.934215 2.694766 15 O 4.867699 2.529740 5.575289 4.039550 2.102868 16 O 4.436052 4.809630 5.730056 5.302960 4.155665 17 S 4.667374 3.811115 5.858551 4.880478 3.115683 18 H 4.923894 1.811507 5.570209 3.720864 1.084536 19 H 4.045050 5.028515 5.929606 5.589015 3.966953 11 12 13 14 15 11 C 0.000000 12 H 2.664192 0.000000 13 H 4.593154 2.491029 0.000000 14 H 1.083721 3.705855 5.557800 0.000000 15 O 2.870468 4.821933 5.871066 2.775452 0.000000 16 O 3.032155 3.822883 5.116287 3.624628 2.613052 17 S 2.325876 4.091142 5.550876 2.545713 1.451823 18 H 2.681822 4.921749 6.007148 2.097958 2.159801 19 H 1.082704 2.443802 4.762421 1.801000 3.705771 16 17 18 19 16 O 0.000000 17 S 1.425877 0.000000 18 H 4.317227 3.050699 0.000000 19 H 3.172335 2.796216 3.713066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575772 0.8107548 0.6888631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631805828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824690199E-02 A.U. after 22 cycles NFock= 21 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209055 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808450 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058298 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.852582 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101482 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838214 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826676 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645436 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621904 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808465 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848868 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826406 Mulliken charges: 1 1 C -0.209055 2 C -0.079275 3 C -0.141915 4 C 0.191550 5 C -0.243018 6 C -0.058298 7 H 0.147418 8 H 0.153602 9 H 0.143518 10 C -0.101482 11 C -0.529623 12 H 0.161786 13 H 0.142547 14 H 0.173324 15 O -0.645436 16 O -0.621904 17 S 1.191535 18 H 0.151132 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055453 2 C 0.064242 3 C -0.141915 4 C 0.191550 5 C -0.081231 6 C 0.084249 10 C 0.197068 11 C -0.182706 15 O -0.645436 16 O -0.621904 17 S 1.191535 APT charges: 1 1 C -0.209055 2 C -0.079275 3 C -0.141915 4 C 0.191550 5 C -0.243018 6 C -0.058298 7 H 0.147418 8 H 0.153602 9 H 0.143518 10 C -0.101482 11 C -0.529623 12 H 0.161786 13 H 0.142547 14 H 0.173324 15 O -0.645436 16 O -0.621904 17 S 1.191535 18 H 0.151132 19 H 0.173594 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055453 2 C 0.064242 3 C -0.141915 4 C 0.191550 5 C -0.081231 6 C 0.084249 10 C 0.197068 11 C -0.182706 15 O -0.645436 16 O -0.621904 17 S 1.191535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3979 Z= 2.4962 Tot= 2.8937 N-N= 3.410631805828D+02 E-N=-6.107063881504D+02 KE=-3.438856107975D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.483 -5.267 124.269 -19.023 1.580 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001790 -0.000006022 0.000001225 2 6 -0.000004342 0.000002586 0.000000917 3 6 0.000011740 -0.000014276 0.000009041 4 6 0.000018171 0.000003933 -0.000017261 5 6 -0.000005081 0.000001613 0.000001379 6 6 0.000002266 0.000003046 -0.000005411 7 1 -0.000000103 -0.000001773 -0.000002582 8 1 -0.000000159 -0.000000334 -0.000000494 9 1 -0.000000269 0.000000077 -0.000000016 10 6 -0.000007037 0.000013790 -0.000002811 11 6 -0.000013774 -0.000004231 0.000006407 12 1 0.000002352 0.000001105 0.000003719 13 1 0.000000318 0.000000249 0.000000249 14 1 -0.000001771 0.000001965 -0.000000273 15 8 0.000003861 0.000014759 0.000005580 16 8 0.000001484 -0.000001604 0.000002780 17 16 -0.000005000 -0.000014487 -0.000002493 18 1 -0.000001869 0.000001799 0.000002465 19 1 -0.000002577 -0.000002195 -0.000002422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018171 RMS 0.000006339 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 0.3000 bohr. Integration on MW PES will use step size of 0.7974 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 2.820892 0.158826 -0.749971 2 6 0 1.985581 1.183749 -0.480541 3 6 0 0.809393 1.019658 0.379356 4 6 0 0.531436 -0.326440 0.910636 5 6 0 1.471293 -1.395866 0.558526 6 6 0 2.555650 -1.165575 -0.212081 7 1 0 0.053279 2.999762 0.053058 8 1 0 3.703123 0.282675 -1.374616 9 1 0 2.159642 2.181693 -0.884428 10 6 0 -0.036961 2.057870 0.579713 11 6 0 -0.602218 -0.610010 1.607553 12 1 0 1.256071 -2.387766 0.955463 13 1 0 3.260438 -1.959021 -0.460578 14 1 0 -1.208261 0.145462 2.096482 15 8 0 -1.773174 1.126096 -0.452318 16 8 0 -1.781264 -1.380666 -1.141607 17 16 0 -2.037847 -0.272351 -0.289793 18 1 0 -0.852788 2.050912 1.297677 19 1 0 -0.844089 -1.614104 1.930346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349372 0.000000 3 C 2.462223 1.466209 0.000000 4 C 2.869619 2.516065 1.473601 0.000000 5 C 2.439396 2.828174 2.510970 1.466623 0.000000 6 C 1.453863 2.432360 2.859101 2.462130 1.350074 7 H 4.046660 2.704889 2.144526 3.468097 4.646268 8 H 1.088049 2.135709 3.463125 3.956387 3.396411 9 H 2.132445 1.090557 2.184181 3.487699 3.918529 10 C 3.679912 2.445179 1.354379 2.473363 3.768763 11 C 4.226904 3.778150 2.481317 1.360617 2.453054 12 H 3.441265 3.917909 3.484532 2.185445 1.089837 13 H 2.182253 3.391558 3.947865 3.463091 2.134656 14 H 4.933209 4.233169 2.789923 2.157654 3.452681 15 O 4.704216 3.759303 2.715265 3.046101 4.231862 16 O 4.868600 4.604602 3.845308 3.266753 3.670124 17 S 4.899492 4.283058 3.197472 2.836401 3.781004 18 H 4.611809 3.459822 2.160936 2.778072 4.222318 19 H 4.874369 4.652676 3.475094 2.142418 2.700094 6 7 8 9 10 6 C 0.000000 7 H 4.866435 0.000000 8 H 2.183028 4.768876 0.000000 9 H 3.437016 2.446401 2.495774 0.000000 10 C 4.211789 1.082899 4.578094 2.642745 0.000000 11 C 3.686713 3.984544 5.312832 4.650962 2.914371 12 H 2.132092 5.593434 4.306807 5.008153 4.645084 13 H 1.089969 5.927835 2.461024 4.305452 5.300043 14 H 4.606008 3.730160 6.015733 4.937087 2.707368 15 O 4.903895 2.664951 5.617101 4.094881 2.224349 16 O 4.440620 4.897032 5.735809 5.318580 4.222448 17 S 4.680182 3.898344 5.868870 4.898453 3.192103 18 H 4.923678 1.808411 5.569932 3.722018 1.086782 19 H 4.043439 5.061348 5.932764 5.599413 3.994879 11 12 13 14 15 11 C 0.000000 12 H 2.653088 0.000000 13 H 4.584442 2.491281 0.000000 14 H 1.084932 3.713772 5.562075 0.000000 15 O 2.937392 4.848236 5.903835 2.788754 0.000000 16 O 3.089003 3.825880 5.120259 3.625275 2.599815 17 S 2.403116 4.107984 5.562899 2.560681 1.432522 18 H 2.690598 4.926079 6.007466 2.096471 2.182860 19 H 1.082081 2.441233 4.762628 1.804521 3.748197 16 17 18 19 16 O 0.000000 17 S 1.421190 0.000000 18 H 4.311369 3.053192 0.000000 19 H 3.220199 2.855586 3.719232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6313371 0.8005605 0.6824476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9653327688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.079385 0.018011 0.038320 Rot= 1.000000 -0.000079 -0.000051 0.000131 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.620233773759E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-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=1.41D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.22D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.74D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.13D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.05D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.96D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.92D-09 Max=2.77D-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 0.000440016 -0.001283537 -0.000127655 2 6 -0.000408818 0.000603390 0.000741150 3 6 0.002917998 -0.002118057 0.000255821 4 6 0.002868973 0.001156430 -0.001063254 5 6 -0.000850297 0.000259759 0.000561164 6 6 0.000641196 0.000521192 -0.000778393 7 1 0.000711168 0.000123760 0.000871307 8 1 -0.000034687 -0.000053907 -0.000061762 9 1 0.000053606 -0.000014692 -0.000037259 10 6 -0.001217815 0.002549374 0.002226701 11 6 -0.000794548 0.000553405 0.003102370 12 1 -0.000014763 -0.000019116 -0.000040658 13 1 -0.000026732 -0.000014174 -0.000050945 14 1 0.000722185 -0.000570085 0.000108416 15 8 -0.003201350 0.002747424 -0.001835290 16 8 -0.000478371 -0.001273978 -0.000364305 17 16 -0.003162756 -0.003748508 -0.003508622 18 1 0.001437483 0.000520948 -0.000571529 19 1 0.000397513 0.000060372 0.000572743 ------------------------------------------------------------------- Cartesian Forces: Max 0.003748508 RMS 0.001435303 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000067240 at pt 16 Maximum DWI gradient std dev = 0.211842055 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821342 0.157763 -0.750184 2 6 0 1.986249 1.183867 -0.479053 3 6 0 0.811621 1.018474 0.380087 4 6 0 0.533656 -0.325183 0.910144 5 6 0 1.471168 -1.395095 0.558949 6 6 0 2.555990 -1.165403 -0.212944 7 1 0 0.057863 3.000319 0.057778 8 1 0 3.702503 0.282049 -1.376186 9 1 0 2.160843 2.181484 -0.883397 10 6 0 -0.039791 2.056711 0.579332 11 6 0 -0.602993 -0.608169 1.607617 12 1 0 1.255471 -2.387172 0.955053 13 1 0 3.259380 -1.959936 -0.461945 14 1 0 -1.202720 0.145662 2.102507 15 8 0 -1.773531 1.129375 -0.451595 16 8 0 -1.781484 -1.382443 -1.142184 17 16 0 -2.039010 -0.273590 -0.290751 18 1 0 -0.846394 2.055577 1.302828 19 1 0 -0.839398 -1.611849 1.935807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350474 0.000000 3 C 2.461161 1.464659 0.000000 4 C 2.867653 2.513389 1.470931 0.000000 5 C 2.438886 2.827330 2.508447 1.465257 0.000000 6 C 1.452518 2.431972 2.857241 2.461124 1.351079 7 H 4.045954 2.703028 2.144702 3.465815 4.644165 8 H 1.088013 2.136271 3.461794 3.954444 3.396530 9 H 2.132944 1.090512 2.183892 3.485384 3.917643 10 C 3.682349 2.446808 1.357401 2.472184 3.768072 11 C 4.227523 3.777533 2.480712 1.363276 2.453793 12 H 3.440419 3.917016 3.482243 2.185140 1.089790 13 H 2.181652 3.391850 3.946069 3.461880 2.135175 14 H 4.932653 4.232238 2.790358 2.158339 3.450533 15 O 4.705958 3.760274 2.717904 3.048472 4.233463 16 O 4.869488 4.606680 3.847845 3.269515 3.670662 17 S 4.901037 4.285130 3.200867 2.839616 3.781680 18 H 4.611815 3.458155 2.162416 2.779704 4.222745 19 H 4.873098 4.651005 3.473431 2.143075 2.698413 6 7 8 9 10 6 C 0.000000 7 H 4.864891 0.000000 8 H 2.182371 4.767457 0.000000 9 H 3.436175 2.445164 2.495477 0.000000 10 C 4.212813 1.082567 4.580200 2.645361 0.000000 11 C 3.688377 3.982452 5.313461 4.650388 2.911383 12 H 2.132671 5.591461 4.306668 5.007216 4.644025 13 H 1.089973 5.926546 2.461441 4.305317 5.301154 14 H 4.605226 3.730824 6.015075 4.936978 2.706395 15 O 4.905885 2.667188 5.617809 4.095446 2.220048 16 O 4.441202 4.902215 5.735801 5.320760 4.221954 17 S 4.681389 3.903438 5.869572 4.900753 3.191273 18 H 4.924275 1.805649 5.569109 3.720068 1.083539 19 H 4.042907 5.060055 5.931696 5.598100 3.992208 11 12 13 14 15 11 C 0.000000 12 H 2.654163 0.000000 13 H 4.585661 2.491198 0.000000 14 H 1.082982 3.711416 5.560602 0.000000 15 O 2.937614 4.849703 5.905433 2.795881 0.000000 16 O 3.090267 3.825047 5.119232 3.632918 2.605035 17 S 2.403724 4.107659 5.562913 2.569598 1.436893 18 H 2.692152 4.927149 6.008006 2.101006 2.189847 19 H 1.082113 2.439566 4.761340 1.802397 3.753212 16 17 18 19 16 O 0.000000 17 S 1.421553 0.000000 18 H 4.321164 3.063796 0.000000 19 H 3.227102 2.861392 3.721655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305195 0.8000833 0.6820719 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9065391774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000211 0.000074 0.000207 Rot= 1.000000 -0.000014 -0.000032 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627442867517E-02 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097739 -0.000082820 -0.000190743 2 6 0.000515299 0.000060752 0.000056276 3 6 0.000504017 0.000474842 0.000419812 4 6 0.000261763 0.000110891 0.000463887 5 6 0.000098226 -0.000076772 -0.000088656 6 6 -0.000045216 -0.000193117 -0.000155143 7 1 0.000300240 0.000150757 0.000291609 8 1 -0.000004724 -0.000030317 -0.000038262 9 1 0.000050603 0.000002585 0.000001663 10 6 0.002191649 0.001193192 0.001708988 11 6 0.001614117 0.000301282 0.002047532 12 1 -0.000005380 -0.000006631 -0.000015022 13 1 -0.000014675 -0.000017772 -0.000032051 14 1 0.000036254 0.000033001 0.000005202 15 8 -0.003219914 -0.000610046 -0.001363161 16 8 -0.000409036 -0.000768574 -0.000263185 17 16 -0.002147897 -0.000620667 -0.002998604 18 1 0.000043185 0.000029899 -0.000049482 19 1 0.000133751 0.000049515 0.000199340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003219914 RMS 0.000889394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000018362 Magnitude of corrector gradient = 0.0068009904 Magnitude of analytic gradient = 0.0067147766 Magnitude of difference = 0.0002015906 Angle between gradients (degrees)= 1.5450 Pt 1 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000047515 at pt 27 Maximum DWI gradient std dev = 0.536477985 at pt 5 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 = 0.79391 NET REACTION COORDINATE UP TO THIS POINT = 0.79391 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823750 0.155722 -0.754077 2 6 0 1.997992 1.185268 -0.476874 3 6 0 0.822714 1.028399 0.388897 4 6 0 0.539666 -0.322179 0.919821 5 6 0 1.473326 -1.396269 0.557290 6 6 0 2.554704 -1.169582 -0.216951 7 1 0 0.129377 3.038654 0.125947 8 1 0 3.701966 0.274282 -1.385656 9 1 0 2.175278 2.182560 -0.881064 10 6 0 0.003780 2.079175 0.612895 11 6 0 -0.570031 -0.600206 1.648206 12 1 0 1.253986 -2.388406 0.951634 13 1 0 3.254584 -1.965279 -0.471596 14 1 0 -1.194699 0.157204 2.104820 15 8 0 -1.823593 1.120468 -0.470788 16 8 0 -1.788029 -1.394910 -1.146749 17 16 0 -2.055935 -0.278848 -0.314112 18 1 0 -0.839098 2.062198 1.293723 19 1 0 -0.807317 -1.599891 1.985954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348585 0.000000 3 C 2.464164 1.468144 0.000000 4 C 2.871823 2.519894 1.478532 0.000000 5 C 2.439673 2.830035 2.516082 1.468612 0.000000 6 C 1.455102 2.433681 2.863208 2.463883 1.349152 7 H 4.042943 2.700030 2.142658 3.477610 4.654117 8 H 1.088214 2.135253 3.465231 3.958678 3.395970 9 H 2.131834 1.090593 2.185022 3.491723 3.920410 10 C 3.677026 2.442039 1.350910 2.479491 3.773774 11 C 4.226126 3.781352 2.485549 1.356197 2.449311 12 H 3.441830 3.919862 3.489588 2.186449 1.089933 13 H 2.182672 3.391901 3.951778 3.465054 2.134305 14 H 4.931657 4.232652 2.788069 2.154543 3.453475 15 O 4.754870 3.822140 2.783968 3.098389 4.273241 16 O 4.881307 4.630336 3.878997 3.292359 3.679700 17 S 4.918714 4.313288 3.238786 2.874302 3.803112 18 H 4.609186 3.457326 2.156170 2.779576 4.225002 19 H 4.875921 4.657509 3.480733 2.140923 2.698867 6 7 8 9 10 6 C 0.000000 7 H 4.869193 0.000000 8 H 2.183306 4.763412 0.000000 9 H 3.438294 2.435709 2.495379 0.000000 10 C 4.213108 1.083279 4.574760 2.637804 0.000000 11 C 3.683336 4.005964 5.312157 4.655933 2.929200 12 H 2.131429 5.603524 4.306441 5.010119 4.651563 13 H 1.089867 5.929867 2.459937 4.305477 5.301081 14 H 4.605324 3.737897 6.014521 4.937036 2.712225 15 O 4.947550 2.801718 5.664346 4.157804 2.330833 16 O 4.446868 4.995267 5.743111 5.345716 4.286746 17 S 4.696897 3.996881 5.882821 4.927791 3.265278 18 H 4.923863 1.804192 5.567493 3.718958 1.083631 19 H 4.042418 5.084597 5.934132 5.605587 4.009825 11 12 13 14 15 11 C 0.000000 12 H 2.647623 0.000000 13 H 4.580902 2.491388 0.000000 14 H 1.082764 3.715646 5.562282 0.000000 15 O 3.003709 4.879238 5.942198 2.820841 0.000000 16 O 3.150690 3.826761 5.119483 3.651548 2.604863 17 S 2.482312 4.124066 5.574089 2.604439 1.427099 18 H 2.699343 4.930102 6.007924 2.100794 2.229256 19 H 1.081549 2.437324 4.761524 1.803213 3.803781 16 17 18 19 16 O 0.000000 17 S 1.417975 0.000000 18 H 4.336816 3.089712 0.000000 19 H 3.289019 2.931639 3.727075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037489 0.7883681 0.6744419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6837456932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001161 0.000553 0.000856 Rot= 1.000000 -0.000079 -0.000131 0.000165 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773961768476E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.53D-06 Max=6.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.31D-08 Max=7.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.43D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.06D-09 Max=2.77D-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 0.000236108 -0.000520316 -0.000172224 2 6 0.000363732 0.000185160 0.000488632 3 6 0.001537439 -0.000421917 0.000565569 4 6 0.001286194 0.000713264 0.000063962 5 6 -0.000261232 0.000180367 0.000167771 6 6 0.000139753 0.000054628 -0.000503610 7 1 0.000396172 -0.000392393 0.000719098 8 1 -0.000034426 -0.000039329 -0.000037623 9 1 0.000075583 -0.000008991 0.000018479 10 6 0.001162708 0.001685861 0.001465182 11 6 0.000863172 0.000702800 0.001987793 12 1 -0.000017974 0.000008461 -0.000025177 13 1 -0.000044349 -0.000017372 -0.000054762 14 1 0.000322501 -0.000130172 0.000217809 15 8 -0.003559584 0.000254697 -0.001397099 16 8 -0.000505286 -0.001020423 -0.000378785 17 16 -0.002739164 -0.001643339 -0.003477057 18 1 0.000473031 0.000299160 -0.000028559 19 1 0.000305621 0.000109854 0.000380601 ------------------------------------------------------------------- Cartesian Forces: Max 0.003559584 RMS 0.001006337 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= -0.0005397197 Current lowest Hessian eigenvalue = 0.0000604335 Pt 2 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014058 at pt 12 Maximum DWI gradient std dev = 0.116987720 at pt 19 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823807 0.155458 -0.754161 2 6 0 1.998076 1.185234 -0.476381 3 6 0 0.823613 1.027890 0.389451 4 6 0 0.540487 -0.321602 0.919803 5 6 0 1.473196 -1.395873 0.557397 6 6 0 2.554728 -1.169413 -0.217244 7 1 0 0.130717 3.037131 0.127051 8 1 0 3.701615 0.274253 -1.386164 9 1 0 2.175402 2.182435 -0.880734 10 6 0 0.003003 2.078569 0.612633 11 6 0 -0.570410 -0.599630 1.647651 12 1 0 1.253631 -2.388060 0.951416 13 1 0 3.254133 -1.965456 -0.472010 14 1 0 -1.192207 0.156853 2.108379 15 8 0 -1.823577 1.121112 -0.470864 16 8 0 -1.788115 -1.395201 -1.146873 17 16 0 -2.056282 -0.279142 -0.314174 18 1 0 -0.836418 2.064626 1.296515 19 1 0 -0.805246 -1.599306 1.987170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348863 0.000000 3 C 2.463689 1.467578 0.000000 4 C 2.871113 2.518819 1.477349 0.000000 5 C 2.439459 2.829543 2.514914 1.468109 0.000000 6 C 1.454636 2.433388 2.862338 2.463498 1.349468 7 H 4.041448 2.698273 2.141496 3.475263 4.651771 8 H 1.088158 2.135331 3.464632 3.957935 3.395968 9 H 2.131920 1.090575 2.184875 3.490713 3.919898 10 C 3.677419 2.442194 1.351716 2.478721 3.773097 11 C 4.226058 3.780790 2.484993 1.356892 2.449282 12 H 3.441500 3.919341 3.488472 2.186281 1.089905 13 H 2.182445 3.391835 3.950907 3.464574 2.134441 14 H 4.931785 4.232784 2.788718 2.154962 3.452662 15 O 4.755094 3.822195 2.785040 3.099061 4.273318 16 O 4.881453 4.630707 3.879792 3.293350 3.679767 17 S 4.919118 4.313759 3.239941 2.875363 3.803148 18 H 4.609494 3.456999 2.157148 2.780623 4.225597 19 H 4.874845 4.656324 3.479661 2.140747 2.697579 6 7 8 9 10 6 C 0.000000 7 H 4.867173 0.000000 8 H 2.183093 4.761788 0.000000 9 H 3.437876 2.434517 2.495184 0.000000 10 C 4.213001 1.082101 4.574983 2.638228 0.000000 11 C 3.683608 4.003727 5.312052 4.655330 2.927937 12 H 2.131600 5.601179 4.306369 5.009576 4.650765 13 H 1.089843 5.927940 2.460124 4.305312 5.300984 14 H 4.605108 3.737886 6.014574 4.937466 2.712706 15 O 4.947765 2.801410 5.664158 4.157672 2.329611 16 O 4.446962 4.995034 5.742949 5.346005 4.286145 17 S 4.697168 3.996912 5.882922 4.928235 3.264724 18 H 4.924463 1.802431 5.567400 3.718245 1.082828 19 H 4.041493 5.082579 5.933076 5.604524 4.008663 11 12 13 14 15 11 C 0.000000 12 H 2.647707 0.000000 13 H 4.581001 2.491333 0.000000 14 H 1.082205 3.714468 5.561703 0.000000 15 O 3.003246 4.879178 5.942225 2.825051 0.000000 16 O 3.150413 3.826330 5.119071 3.655221 2.605777 17 S 2.481791 4.123685 5.573964 2.608731 1.428080 18 H 2.700430 4.930904 6.008481 2.103642 2.233457 19 H 1.081560 2.435959 4.760272 1.802366 3.805207 16 17 18 19 16 O 0.000000 17 S 1.418058 0.000000 18 H 4.341230 3.094453 0.000000 19 H 3.290883 2.933276 3.728589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6038847 0.7882745 0.6744065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6813009470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000106 0.000026 0.000109 Rot= 1.000000 -0.000011 -0.000021 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774947358872E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164795 -0.000157732 -0.000214594 2 6 0.000706436 0.000079589 0.000234056 3 6 0.000759079 0.000474589 0.000561486 4 6 0.000463515 0.000263088 0.000532383 5 6 0.000102053 0.000003589 -0.000065762 6 6 -0.000083104 -0.000220146 -0.000285647 7 1 0.000307559 0.000144350 0.000292323 8 1 -0.000003515 -0.000036929 -0.000047294 9 1 0.000075851 0.000005607 0.000023957 10 6 0.002136245 0.001043362 0.001707745 11 6 0.001653471 0.000586096 0.002013668 12 1 -0.000011962 0.000000049 -0.000016655 13 1 -0.000032032 -0.000029941 -0.000054332 14 1 0.000069344 0.000055779 0.000045110 15 8 -0.003538050 -0.000492285 -0.001270394 16 8 -0.000485669 -0.000946744 -0.000376194 17 16 -0.002512611 -0.000891345 -0.003306947 18 1 0.000073516 0.000050061 -0.000000222 19 1 0.000155079 0.000068963 0.000227313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538050 RMS 0.000956977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000000211 Magnitude of corrector gradient = 0.0072288477 Magnitude of analytic gradient = 0.0072250192 Magnitude of difference = 0.0000128508 Angle between gradients (degrees)= 0.0973 Pt 2 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019604 at pt 20 Maximum DWI gradient std dev = 0.175227805 at pt 56 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 = 0.79641 NET REACTION COORDINATE UP TO THIS POINT = 1.59031 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827709 0.152133 -0.758246 2 6 0 2.013797 1.187258 -0.470342 3 6 0 0.839570 1.037525 0.400692 4 6 0 0.550377 -0.315821 0.930606 5 6 0 1.475372 -1.395585 0.556348 6 6 0 2.552536 -1.174168 -0.223905 7 1 0 0.197039 3.068588 0.190327 8 1 0 3.701718 0.265192 -1.396815 9 1 0 2.196503 2.184670 -0.871876 10 6 0 0.043004 2.097656 0.643777 11 6 0 -0.539114 -0.586653 1.685040 12 1 0 1.250847 -2.387687 0.948059 13 1 0 3.244932 -1.973517 -0.487110 14 1 0 -1.176948 0.172936 2.117048 15 8 0 -1.875449 1.113689 -0.487289 16 8 0 -1.795479 -1.408857 -1.152984 17 16 0 -2.074897 -0.286166 -0.337974 18 1 0 -0.821300 2.074148 1.295767 19 1 0 -0.772079 -1.581765 2.037756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347896 0.000000 3 C 2.465715 1.469669 0.000000 4 C 2.873577 2.522598 1.481887 0.000000 5 C 2.439754 2.831089 2.519622 1.470230 0.000000 6 C 1.456130 2.434605 2.866350 2.465420 1.348370 7 H 4.040535 2.697498 2.140634 3.482396 4.657998 8 H 1.088322 2.134862 3.466904 3.960482 3.395532 9 H 2.131323 1.090616 2.185552 3.494442 3.921489 10 C 3.674957 2.440105 1.348141 2.482855 3.776513 11 C 4.225038 3.782827 2.487624 1.352594 2.446727 12 H 3.442188 3.920993 3.492970 2.187142 1.090008 13 H 2.183112 3.392119 3.954787 3.466772 2.134047 14 H 4.930013 4.231346 2.785631 2.151785 3.454106 15 O 4.808087 3.889979 2.857558 3.152548 4.314352 16 O 4.895546 4.660085 3.916909 3.322516 3.690591 17 S 4.940069 4.348093 3.285103 2.915859 3.825576 18 H 4.607426 3.455935 2.152728 2.779711 4.226167 19 H 4.876731 4.660381 3.483974 2.139459 2.698198 6 7 8 9 10 6 C 0.000000 7 H 4.870414 0.000000 8 H 2.183597 4.760339 0.000000 9 H 3.439247 2.430523 2.495121 0.000000 10 C 4.213723 1.082614 4.572541 2.634831 0.000000 11 C 3.680699 4.017073 5.311132 4.658503 2.937449 12 H 2.130850 5.608530 4.306155 5.011275 4.655080 13 H 1.089793 5.930548 2.459275 4.305551 5.301481 14 H 4.604759 3.739638 6.013080 4.935678 2.713551 15 O 4.991064 2.928481 5.714191 4.227967 2.434741 16 O 4.452359 5.081548 5.751615 5.378511 4.347874 17 S 4.713247 4.085973 5.898680 4.963360 3.336458 18 H 4.923793 1.802199 5.565969 3.717261 1.082897 19 H 4.041573 5.096859 5.934845 5.609320 4.018169 11 12 13 14 15 11 C 0.000000 12 H 2.644017 0.000000 13 H 4.578279 2.491511 0.000000 14 H 1.081868 3.717191 5.562547 0.000000 15 O 3.065284 4.908522 5.979059 2.855782 0.000000 16 O 3.210740 3.827870 5.115464 3.684801 2.610131 17 S 2.557637 4.138942 5.583008 2.654095 1.421854 18 H 2.703891 4.931802 6.008036 2.101332 2.283199 19 H 1.081171 2.434990 4.760756 1.802549 3.854705 16 17 18 19 16 O 0.000000 17 S 1.415186 0.000000 18 H 4.367692 3.132363 0.000000 19 H 3.355304 3.003332 3.730774 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789186 0.7757913 0.6660987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4459510226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001437 0.000670 0.001084 Rot= 1.000000 -0.000085 -0.000162 0.000205 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.908818210127E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.44D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.80D-08 Max=5.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000209222 -0.000336884 -0.000122367 2 6 0.000595676 0.000100314 0.000501507 3 6 0.001269894 -0.000178576 0.000534431 4 6 0.001039651 0.000577516 0.000201110 5 6 -0.000140642 0.000192460 0.000113497 6 6 -0.000002978 -0.000035295 -0.000469762 7 1 0.000225777 -0.000306897 0.000444349 8 1 -0.000028961 -0.000029421 -0.000021886 9 1 0.000092266 -0.000010775 0.000047255 10 6 0.001058217 0.001154968 0.001081533 11 6 0.000774478 0.000714241 0.001373295 12 1 -0.000019652 0.000020957 -0.000016229 13 1 -0.000067895 -0.000006743 -0.000056092 14 1 0.000245379 -0.000029372 0.000214077 15 8 -0.003063066 -0.000062005 -0.000970521 16 8 -0.000447343 -0.000808486 -0.000411933 17 16 -0.002321062 -0.001298439 -0.002757188 18 1 0.000366822 0.000216332 0.000072749 19 1 0.000214217 0.000126105 0.000242176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063066 RMS 0.000815315 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003971 at pt 12 Maximum DWI gradient std dev = 0.074103029 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827730 0.152007 -0.758240 2 6 0 2.013767 1.187170 -0.470159 3 6 0 0.840141 1.037171 0.401027 4 6 0 0.550925 -0.315445 0.930646 5 6 0 1.475234 -1.395304 0.556418 6 6 0 2.552493 -1.174019 -0.224033 7 1 0 0.196575 3.066958 0.189658 8 1 0 3.701582 0.265279 -1.396890 9 1 0 2.196527 2.184524 -0.871747 10 6 0 0.042584 2.097223 0.643714 11 6 0 -0.539489 -0.586265 1.684436 12 1 0 1.250559 -2.387400 0.947986 13 1 0 3.244591 -1.973543 -0.487236 14 1 0 -1.174867 0.172914 2.120043 15 8 0 -1.875565 1.113948 -0.487536 16 8 0 -1.795474 -1.408957 -1.153084 17 16 0 -2.075045 -0.286343 -0.337923 18 1 0 -0.818317 2.075959 1.299453 19 1 0 -0.771408 -1.581451 2.037495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347995 0.000000 3 C 2.465345 1.469307 0.000000 4 C 2.873097 2.521906 1.481119 0.000000 5 C 2.439619 2.830733 2.518815 1.469860 0.000000 6 C 1.455842 2.434341 2.865696 2.465097 1.348539 7 H 4.039607 2.696506 2.139833 3.480700 4.656314 8 H 1.088265 2.134814 3.466434 3.959962 3.395522 9 H 2.131297 1.090591 2.185441 3.493776 3.921108 10 C 3.675103 2.440179 1.348594 2.482279 3.775958 11 C 4.224912 3.782390 2.487180 1.352977 2.446647 12 H 3.441985 3.920609 3.492177 2.186958 1.089981 13 H 2.182929 3.391950 3.954086 3.466340 2.134057 14 H 4.930084 4.231459 2.786075 2.152096 3.453587 15 O 4.808284 3.890060 2.858407 3.153135 4.314399 16 O 4.895562 4.660105 3.917304 3.323144 3.690544 17 S 4.940245 4.348231 3.285734 2.916477 3.825458 18 H 4.607533 3.455745 2.153308 2.780227 4.226364 19 H 4.875941 4.659484 3.483145 2.139264 2.697340 6 7 8 9 10 6 C 0.000000 7 H 4.869021 0.000000 8 H 2.183478 4.759371 0.000000 9 H 3.438903 2.430037 2.494888 0.000000 10 C 4.213509 1.081788 4.572565 2.635093 0.000000 11 C 3.680769 4.015245 5.310968 4.658018 2.936499 12 H 2.130952 5.606778 4.306119 5.010865 4.654421 13 H 1.089732 5.929185 2.459397 4.305323 5.301230 14 H 4.604577 3.739349 6.013077 4.935958 2.713798 15 O 4.991184 2.926876 5.714169 4.227964 2.434306 16 O 4.452319 5.079865 5.751532 5.378505 4.347440 17 S 4.713284 4.084511 5.898738 4.963515 3.336069 18 H 4.923995 1.801036 5.565817 3.716878 1.082403 19 H 4.040894 5.095016 5.934058 5.608466 4.017195 11 12 13 14 15 11 C 0.000000 12 H 2.643997 0.000000 13 H 4.578206 2.491446 0.000000 14 H 1.081578 3.716398 5.562085 0.000000 15 O 3.064847 4.908443 5.979013 2.859369 0.000000 16 O 3.210271 3.827553 5.115111 3.687930 2.610444 17 S 2.556917 4.138556 5.582783 2.657600 1.422320 18 H 2.704329 4.932074 6.008157 2.102874 2.288355 19 H 1.081125 2.434119 4.759859 1.802051 3.854882 16 17 18 19 16 O 0.000000 17 S 1.415241 0.000000 18 H 4.372004 3.137012 0.000000 19 H 3.355333 3.003229 3.731428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5791189 0.7757573 0.6661078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4488354321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000044 0.000007 0.000059 Rot= 1.000000 -0.000006 -0.000012 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909257460563E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204205 -0.000165615 -0.000166991 2 6 0.000757723 0.000095129 0.000336791 3 6 0.000805917 0.000400977 0.000544359 4 6 0.000522079 0.000316278 0.000497524 5 6 0.000082801 0.000050573 -0.000033847 6 6 -0.000123540 -0.000209030 -0.000341970 7 1 0.000217189 0.000092477 0.000202445 8 1 0.000003014 -0.000033797 -0.000037388 9 1 0.000088349 0.000009665 0.000043805 10 6 0.001635696 0.000738622 0.001273942 11 6 0.001274914 0.000664811 0.001482110 12 1 -0.000013848 0.000004984 -0.000012377 13 1 -0.000042698 -0.000033360 -0.000064068 14 1 0.000076033 0.000063845 0.000050879 15 8 -0.003030506 -0.000409918 -0.000894561 16 8 -0.000436532 -0.000783050 -0.000410834 17 16 -0.002222332 -0.000919926 -0.002666872 18 1 0.000086132 0.000045502 0.000026958 19 1 0.000115401 0.000071836 0.000170095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030506 RMS 0.000794978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000023 Magnitude of corrector gradient = 0.0060028638 Magnitude of analytic gradient = 0.0060019491 Magnitude of difference = 0.0000090087 Angle between gradients (degrees)= 0.0855 Pt 3 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004630 at pt 20 Maximum DWI gradient std dev = 0.128565927 at pt 39 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 = 0.79632 NET REACTION COORDINATE UP TO THIS POINT = 2.38663 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833570 0.147892 -0.761716 2 6 0 2.034020 1.189951 -0.460435 3 6 0 0.860388 1.047140 0.414074 4 6 0 0.563890 -0.307319 0.942513 5 6 0 1.477189 -1.393904 0.555635 6 6 0 2.549026 -1.179415 -0.233082 7 1 0 0.254825 3.091918 0.242213 8 1 0 3.703814 0.255301 -1.406495 9 1 0 2.225460 2.188226 -0.855756 10 6 0 0.080071 2.114046 0.670993 11 6 0 -0.510545 -0.569419 1.717233 12 1 0 1.246282 -2.385689 0.944577 13 1 0 3.230812 -1.984034 -0.507556 14 1 0 -1.154681 0.193348 2.132367 15 8 0 -1.929690 1.106172 -0.501293 16 8 0 -1.803389 -1.422136 -1.161423 17 16 0 -2.095114 -0.295279 -0.360486 18 1 0 -0.797236 2.087423 1.304298 19 1 0 -0.741732 -1.560056 2.082373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347567 0.000000 3 C 2.466693 1.470569 0.000000 4 C 2.874553 2.524156 1.483819 0.000000 5 C 2.439737 2.831743 2.521741 1.471210 0.000000 6 C 1.456765 2.435327 2.868424 2.466442 1.347929 7 H 4.040431 2.697541 2.139477 3.484359 4.659937 8 H 1.088395 2.134670 3.467932 3.961503 3.395246 9 H 2.131103 1.090633 2.185856 3.496045 3.922192 10 C 3.674258 2.439672 1.346548 2.484112 3.777693 11 C 4.224077 3.783178 2.488161 1.350296 2.445440 12 H 3.442375 3.921707 3.494947 2.187529 1.090060 13 H 2.183462 3.392449 3.956808 3.467931 2.133968 14 H 4.927872 4.228907 2.782443 2.149396 3.454300 15 O 4.865672 3.964806 2.936991 3.209435 4.355951 16 O 4.911837 4.694688 3.959195 3.357585 3.702875 17 S 4.964807 4.389265 3.337218 2.961124 3.848065 18 H 4.605751 3.454815 2.149978 2.778190 4.225298 19 H 4.877367 4.661889 3.485324 2.138523 2.698545 6 7 8 9 10 6 C 0.000000 7 H 4.871709 0.000000 8 H 2.183768 4.760269 0.000000 9 H 3.439974 2.430144 2.495004 0.000000 10 C 4.214259 1.081954 4.571915 2.634228 0.000000 11 C 3.679239 4.020804 5.310242 4.659464 2.940142 12 H 2.130521 5.610747 4.306023 5.012053 4.656448 13 H 1.089762 5.931605 2.458951 4.305778 5.301925 14 H 4.604049 3.736455 6.011019 4.932926 2.710960 15 O 5.035349 3.044354 5.768859 4.308335 2.535587 16 O 4.456933 5.155883 5.762217 5.418466 4.405651 17 S 4.729266 4.166361 5.918179 5.008038 3.405910 18 H 4.922726 1.801074 5.564578 3.716542 1.082336 19 H 4.041696 5.100998 5.935537 5.611278 4.020744 11 12 13 14 15 11 C 0.000000 12 H 2.642399 0.000000 13 H 4.576962 2.491662 0.000000 14 H 1.081231 3.718453 5.562619 0.000000 15 O 3.121448 4.936642 6.014997 2.893104 0.000000 16 O 3.268827 3.829382 5.107490 3.725542 2.616117 17 S 2.627342 4.151858 5.589187 2.708780 1.418188 18 H 2.703982 4.930932 6.007058 2.097852 2.346372 19 H 1.080804 2.434840 4.761155 1.802069 3.898121 16 17 18 19 16 O 0.000000 17 S 1.412944 0.000000 18 H 4.405579 3.183278 0.000000 19 H 3.415896 3.065757 3.729958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5568169 0.7627778 0.6571437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2290422230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001486 0.000714 0.001053 Rot= 1.000000 -0.000075 -0.000161 0.000229 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101431194992E-01 A.U. after 15 cycles NFock= 14 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.30D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161751 -0.000163669 -0.000030046 2 6 0.000691577 0.000013463 0.000433914 3 6 0.001000627 -0.000032950 0.000438355 4 6 0.000793441 0.000417135 0.000227161 5 6 -0.000073372 0.000175902 0.000039649 6 6 -0.000092004 -0.000064368 -0.000374951 7 1 0.000133253 -0.000162354 0.000220779 8 1 -0.000019403 -0.000018248 -0.000004398 9 1 0.000093509 -0.000029775 0.000060816 10 6 0.000912352 0.000746912 0.000679784 11 6 0.000624367 0.000594747 0.000843567 12 1 -0.000021024 0.000028565 -0.000013446 13 1 -0.000088356 0.000021266 -0.000041321 14 1 0.000158736 0.000033355 0.000179467 15 8 -0.002429679 -0.000370342 -0.000614300 16 8 -0.000347905 -0.000523824 -0.000422216 17 16 -0.001828023 -0.000903875 -0.001882023 18 1 0.000204776 0.000144588 0.000124751 19 1 0.000125377 0.000093471 0.000134460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429679 RMS 0.000610707 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001148 at pt 60 Maximum DWI gradient std dev = 0.057424068 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.833484 0.147882 -0.761699 2 6 0 2.033800 1.189808 -0.460538 3 6 0 0.860713 1.046895 0.414331 4 6 0 0.564257 -0.307135 0.942630 5 6 0 1.477061 -1.393727 0.555670 6 6 0 2.548952 -1.179224 -0.233064 7 1 0 0.253922 3.090712 0.240875 8 1 0 3.703675 0.255469 -1.406442 9 1 0 2.225176 2.187966 -0.856030 10 6 0 0.079986 2.113828 0.671153 11 6 0 -0.510802 -0.569327 1.716781 12 1 0 1.246068 -2.385494 0.944524 13 1 0 3.230595 -1.983837 -0.507437 14 1 0 -1.153078 0.193303 2.134792 15 8 0 -1.929737 1.106144 -0.501772 16 8 0 -1.803329 -1.422093 -1.161454 17 16 0 -2.095150 -0.295313 -0.360375 18 1 0 -0.794571 2.088824 1.308027 19 1 0 -0.741801 -1.560162 2.081412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347517 0.000000 3 C 2.466393 1.470358 0.000000 4 C 2.874225 2.523742 1.483368 0.000000 5 C 2.439652 2.831482 2.521209 1.470929 0.000000 6 C 1.456579 2.435044 2.867904 2.466133 1.347985 7 H 4.039746 2.696921 2.139036 3.483408 4.658901 8 H 1.088348 2.134527 3.467564 3.961137 3.395223 9 H 2.130934 1.090577 2.185777 3.495620 3.921874 10 C 3.674201 2.439656 1.346788 2.483802 3.777313 11 C 4.223920 3.782892 2.487891 1.350484 2.445284 12 H 3.442249 3.921417 3.494409 2.187338 1.090031 13 H 2.183248 3.392130 3.956177 3.467475 2.133848 14 H 4.927921 4.229061 2.782797 2.149635 3.453972 15 O 4.865604 3.964634 2.937578 3.209931 4.355894 16 O 4.911686 4.694344 3.959307 3.357941 3.702740 17 S 4.964767 4.389059 3.337486 2.961487 3.847901 18 H 4.605845 3.454813 2.150413 2.778587 4.225461 19 H 4.876818 4.661309 3.484817 2.138384 2.697950 6 7 8 9 10 6 C 0.000000 7 H 4.870743 0.000000 8 H 2.183700 4.759522 0.000000 9 H 3.439605 2.429814 2.494685 0.000000 10 C 4.213975 1.081525 4.571763 2.634317 0.000000 11 C 3.679126 4.019824 5.310050 4.659141 2.939675 12 H 2.130566 5.609662 4.305991 5.011705 4.656004 13 H 1.089643 5.930565 2.458964 4.305383 5.301534 14 H 4.603868 3.736516 6.011011 4.933184 2.711292 15 O 5.035252 3.042762 5.768657 4.308033 2.535777 16 O 4.456820 5.154049 5.762059 5.417994 4.405458 17 S 4.729184 4.164710 5.918106 5.007751 3.405763 18 H 4.922829 1.800536 5.564508 3.716429 1.082167 19 H 4.041159 5.099967 5.934972 5.610702 4.020244 11 12 13 14 15 11 C 0.000000 12 H 2.642241 0.000000 13 H 4.576684 2.491559 0.000000 14 H 1.081136 3.717907 5.562185 0.000000 15 O 3.121306 4.936501 6.014736 2.896195 0.000000 16 O 3.268344 3.829113 5.107219 3.727944 2.615940 17 S 2.626750 4.151548 5.588945 2.711476 1.418251 18 H 2.704325 4.931112 6.007033 2.098826 2.351518 19 H 1.080773 2.434196 4.760417 1.801842 3.897848 16 17 18 19 16 O 0.000000 17 S 1.412983 0.000000 18 H 4.409362 3.187347 0.000000 19 H 3.414980 3.064918 3.730417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5569711 0.7627874 0.6571926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2344209913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000021 0.000003 0.000037 Rot= 1.000000 -0.000005 -0.000008 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101447753935E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223265 -0.000140047 -0.000089918 2 6 0.000718188 0.000094485 0.000360258 3 6 0.000728734 0.000324759 0.000454772 4 6 0.000470369 0.000301635 0.000400836 5 6 0.000046574 0.000065429 -0.000031081 6 6 -0.000134645 -0.000174068 -0.000318903 7 1 0.000145123 0.000056657 0.000121594 8 1 0.000009969 -0.000027396 -0.000022303 9 1 0.000087844 0.000010675 0.000050781 10 6 0.001192547 0.000522200 0.000827571 11 6 0.000888467 0.000593697 0.000969855 12 1 -0.000015524 0.000006547 -0.000011206 13 1 -0.000043555 -0.000030268 -0.000060066 14 1 0.000066295 0.000058567 0.000044040 15 8 -0.002392149 -0.000368654 -0.000576701 16 8 -0.000345040 -0.000535183 -0.000419018 17 16 -0.001796337 -0.000859205 -0.001835863 18 1 0.000076928 0.000039333 0.000028264 19 1 0.000072947 0.000060837 0.000107087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392149 RMS 0.000605118 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000057 Magnitude of corrector gradient = 0.0045686401 Magnitude of analytic gradient = 0.0045685413 Magnitude of difference = 0.0000068155 Angle between gradients (degrees)= 0.0855 Pt 4 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001442 at pt 48 Maximum DWI gradient std dev = 0.097339524 at pt 79 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 = 0.79625 NET REACTION COORDINATE UP TO THIS POINT = 3.18289 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841912 0.143449 -0.763401 2 6 0 2.058461 1.193190 -0.447714 3 6 0 0.884195 1.057433 0.428078 4 6 0 0.578861 -0.297245 0.954332 5 6 0 1.478087 -1.391560 0.554130 6 6 0 2.544601 -1.184941 -0.243352 7 1 0 0.306983 3.111793 0.282177 8 1 0 3.709563 0.245073 -1.412688 9 1 0 2.261624 2.192697 -0.834019 10 6 0 0.116396 2.129988 0.693793 11 6 0 -0.484579 -0.550158 1.744428 12 1 0 1.239171 -2.382942 0.939372 13 1 0 3.213545 -1.995822 -0.530615 14 1 0 -1.129916 0.216697 2.149088 15 8 0 -1.985999 1.096911 -0.513026 16 8 0 -1.811454 -1.433554 -1.172438 17 16 0 -2.116444 -0.306256 -0.380113 18 1 0 -0.769560 2.102947 1.314533 19 1 0 -0.717274 -1.537005 2.117885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347371 0.000000 3 C 2.467315 1.471170 0.000000 4 C 2.875103 2.525143 1.485034 0.000000 5 C 2.439704 2.832218 2.523125 1.471833 0.000000 6 C 1.457212 2.435899 2.869845 2.467100 1.347635 7 H 4.041059 2.698417 2.138891 3.485291 4.661076 8 H 1.088448 2.134534 3.468580 3.962094 3.395059 9 H 2.130994 1.090651 2.186098 3.497099 3.922726 10 C 3.673987 2.439722 1.345545 2.484596 3.778227 11 C 4.223250 3.783094 2.488106 1.348748 2.444754 12 H 3.442509 3.922240 3.496228 2.187776 1.090106 13 H 2.183754 3.392771 3.958198 3.468687 2.133922 14 H 4.925786 4.226425 2.779452 2.147440 3.454281 15 O 4.927524 4.046133 3.020802 3.267311 4.396726 16 O 4.930320 4.732996 4.004146 3.395283 3.715356 17 S 4.993439 4.436523 3.393619 3.007573 3.869282 18 H 4.604364 3.454110 2.147978 2.776492 4.223944 19 H 4.877862 4.662721 3.485866 2.137949 2.699276 6 7 8 9 10 6 C 0.000000 7 H 4.872888 0.000000 8 H 2.183901 4.761113 0.000000 9 H 3.440553 2.431306 2.494919 0.000000 10 C 4.214638 1.081523 4.571762 2.634415 0.000000 11 C 3.678335 4.021770 5.309482 4.659750 2.940780 12 H 2.130303 5.611862 4.305983 5.012664 4.656980 13 H 1.089741 5.932661 2.458800 4.306031 5.302246 14 H 4.603307 3.732508 6.008960 4.930116 2.707740 15 O 5.079952 3.154340 5.828760 4.398418 2.635095 16 O 4.460967 5.221480 5.775564 5.463898 4.460745 17 S 4.745117 4.242014 5.942435 5.061450 3.474785 18 H 4.921471 1.800687 5.563450 3.716505 1.082113 19 H 4.042180 5.101985 5.936129 5.612330 4.021179 11 12 13 14 15 11 C 0.000000 12 H 2.641690 0.000000 13 H 4.576231 2.491763 0.000000 14 H 1.080868 3.719423 5.562527 0.000000 15 O 3.172255 4.961910 6.049840 2.931639 0.000000 16 O 3.324017 3.829802 5.096930 3.770988 2.620790 17 S 2.690009 4.160987 5.593396 2.764701 1.415471 18 H 2.702775 4.929396 6.005798 2.093867 2.414913 19 H 1.080501 2.435606 4.761975 1.801865 3.933049 16 17 18 19 16 O 0.000000 17 S 1.411240 0.000000 18 H 4.447179 3.238855 0.000000 19 H 3.469028 3.116475 3.727916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378168 0.7495941 0.6476015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0461991588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001509 0.000755 0.000933 Rot= 1.000000 -0.000061 -0.000137 0.000252 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109317407691E-01 A.U. after 14 cycles NFock= 13 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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135515 -0.000061095 0.000064385 2 6 0.000681230 -0.000047677 0.000346378 3 6 0.000779690 0.000018537 0.000317455 4 6 0.000593302 0.000295862 0.000157284 5 6 -0.000068249 0.000154616 -0.000023501 6 6 -0.000100302 -0.000041119 -0.000274563 7 1 0.000086922 -0.000080142 0.000107620 8 1 -0.000008316 -0.000011637 0.000009406 9 1 0.000082884 -0.000057228 0.000064142 10 6 0.000713349 0.000510099 0.000400315 11 6 0.000458769 0.000467067 0.000494373 12 1 -0.000024257 0.000036595 -0.000017060 13 1 -0.000095643 0.000050163 -0.000021948 14 1 0.000106113 0.000049149 0.000136921 15 8 -0.001874585 -0.000511292 -0.000360775 16 8 -0.000257322 -0.000311409 -0.000403781 17 16 -0.001409583 -0.000623659 -0.001178030 18 1 0.000133084 0.000103309 0.000109170 19 1 0.000067399 0.000059860 0.000072210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874585 RMS 0.000451907 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001628 at pt 80 Maximum DWI gradient std dev = 0.054517869 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.841729 0.143478 -0.763430 2 6 0 2.058115 1.193002 -0.447978 3 6 0 0.884374 1.057240 0.428298 4 6 0 0.579127 -0.297168 0.954505 5 6 0 1.477975 -1.391423 0.554177 6 6 0 2.544501 -1.184713 -0.243270 7 1 0 0.306082 3.110935 0.280881 8 1 0 3.709344 0.245231 -1.412689 9 1 0 2.261125 2.192325 -0.834555 10 6 0 0.116461 2.129863 0.694119 11 6 0 -0.484705 -0.550223 1.744193 12 1 0 1.239017 -2.382770 0.939370 13 1 0 3.213373 -1.995476 -0.530407 14 1 0 -1.128657 0.216597 2.151067 15 8 0 -1.985988 1.096767 -0.513628 16 8 0 -1.811370 -1.433474 -1.172426 17 16 0 -2.116413 -0.306195 -0.380036 18 1 0 -0.767221 2.104040 1.318019 19 1 0 -0.717575 -1.537312 2.116881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347242 0.000000 3 C 2.467066 1.471040 0.000000 4 C 2.874863 2.524871 1.484753 0.000000 5 C 2.439638 2.831983 2.522728 1.471593 0.000000 6 C 1.457053 2.435571 2.869387 2.466799 1.347638 7 H 4.040532 2.698022 2.138649 3.484751 4.660392 8 H 1.088415 2.134361 3.468292 3.961826 3.395026 9 H 2.130712 1.090550 2.186014 3.496774 3.922390 10 C 3.673861 2.439695 1.345686 2.484419 3.777930 11 C 4.223098 3.782907 2.487950 1.348845 2.444559 12 H 3.442404 3.921964 3.495802 2.187560 1.090066 13 H 2.183471 3.392316 3.957578 3.468208 2.133730 14 H 4.925810 4.226573 2.779732 2.147613 3.454030 15 O 4.927272 4.045780 3.021220 3.267765 4.396628 16 O 4.930049 4.732453 4.004124 3.395512 3.715200 17 S 4.993232 4.436089 3.393683 3.007826 3.869121 18 H 4.604428 3.454165 2.148292 2.776796 4.224053 19 H 4.877488 4.662357 3.485578 2.137875 2.698846 6 7 8 9 10 6 C 0.000000 7 H 4.872151 0.000000 8 H 2.183836 4.760529 0.000000 9 H 3.440102 2.431098 2.494544 0.000000 10 C 4.214319 1.081307 4.571573 2.634450 0.000000 11 C 3.678135 4.021282 5.309303 4.659517 2.940564 12 H 2.130321 5.611129 4.305936 5.012285 4.656622 13 H 1.089575 5.931776 2.458695 4.305457 5.301768 14 H 4.603109 3.732729 6.008946 4.930321 2.708063 15 O 5.079722 3.153047 5.828399 4.397864 2.635570 16 O 4.460809 5.219900 5.775297 5.463129 4.460705 17 S 4.744957 4.240528 5.942212 5.060833 3.474754 18 H 4.921486 1.800409 5.563414 3.716483 1.082041 19 H 4.041755 5.101467 5.935734 5.611935 4.020950 11 12 13 14 15 11 C 0.000000 12 H 2.641436 0.000000 13 H 4.575843 2.491650 0.000000 14 H 1.080849 3.718978 5.562085 0.000000 15 O 3.172410 4.961758 6.049430 2.934334 0.000000 16 O 3.323678 3.829583 5.096673 3.772855 2.620425 17 S 2.689678 4.160757 5.593112 2.766849 1.415331 18 H 2.703064 4.929486 6.005651 2.094528 2.419695 19 H 1.080494 2.435073 4.761344 1.801764 3.932788 16 17 18 19 16 O 0.000000 17 S 1.411273 0.000000 18 H 4.450457 3.242367 0.000000 19 H 3.467955 3.115604 3.728283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5378997 0.7496221 0.6476765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0526220177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000010 0.000000 0.000028 Rot= 1.000000 -0.000005 -0.000007 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109324788411E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236597 -0.000106546 -0.000010095 2 6 0.000632568 0.000080175 0.000328819 3 6 0.000601945 0.000256325 0.000336694 4 6 0.000367717 0.000257511 0.000274805 5 6 0.000002069 0.000062624 -0.000056793 6 6 -0.000112417 -0.000131344 -0.000248686 7 1 0.000101435 0.000037330 0.000070458 8 1 0.000016410 -0.000020832 -0.000007508 9 1 0.000079087 0.000009027 0.000047543 10 6 0.000877728 0.000388891 0.000504537 11 6 0.000597648 0.000480601 0.000602231 12 1 -0.000018331 0.000006017 -0.000014157 13 1 -0.000036913 -0.000024170 -0.000047236 14 1 0.000052843 0.000048551 0.000034399 15 8 -0.001844021 -0.000333135 -0.000347083 16 8 -0.000258900 -0.000331237 -0.000395811 17 16 -0.001401433 -0.000761498 -0.001154612 18 1 0.000062602 0.000034418 0.000020049 19 1 0.000043367 0.000047290 0.000062447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001844021 RMS 0.000449550 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000044 Magnitude of corrector gradient = 0.0033941794 Magnitude of analytic gradient = 0.0033940246 Magnitude of difference = 0.0000050170 Angle between gradients (degrees)= 0.0847 Pt 5 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001601 at pt 84 Maximum DWI gradient std dev = 0.092128030 at pt 159 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 = 0.79617 NET REACTION COORDINATE UP TO THIS POINT = 3.97906 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853523 0.139090 -0.762166 2 6 0 2.086527 1.196646 -0.433067 3 6 0 0.909847 1.068222 0.441320 4 6 0 0.593857 -0.286122 0.964376 5 6 0 1.477274 -1.388798 0.550645 6 6 0 2.540161 -1.190323 -0.253349 7 1 0 0.356920 3.130130 0.313047 8 1 0 3.720519 0.234902 -1.413282 9 1 0 2.303661 2.197302 -0.808675 10 6 0 0.152685 2.146222 0.712230 11 6 0 -0.461293 -0.529688 1.766637 12 1 0 1.228046 -2.379888 0.930219 13 1 0 3.195211 -2.007870 -0.553322 14 1 0 -1.103783 0.242013 2.166068 15 8 0 -2.044126 1.085787 -0.522040 16 8 0 -1.819527 -1.442828 -1.185779 17 16 0 -2.138548 -0.318957 -0.396255 18 1 0 -0.739444 2.121068 1.323976 19 1 0 -0.698273 -1.513462 2.144838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347224 0.000000 3 C 2.467699 1.471605 0.000000 4 C 2.875385 2.525769 1.485828 0.000000 5 C 2.439668 2.832561 2.524058 1.472240 0.000000 6 C 1.457543 2.436330 2.870804 2.467495 1.347415 7 H 4.041711 2.699368 2.138609 3.485850 4.661798 8 H 1.088492 2.134409 3.468984 3.962416 3.394932 9 H 2.130903 1.090661 2.186327 3.497790 3.923109 10 C 3.673819 2.439907 1.344906 2.484856 3.778493 11 C 4.222571 3.782897 2.487932 1.347697 2.444329 12 H 3.442615 3.922644 3.497104 2.187971 1.090161 13 H 2.183989 3.393017 3.959109 3.469130 2.133846 14 H 4.923963 4.224323 2.777064 2.145920 3.454126 15 O 4.994082 4.133098 3.107142 3.324233 4.435592 16 O 4.951697 4.773956 4.049976 3.433010 3.726524 17 S 5.026377 4.488838 3.452319 3.052611 3.887846 18 H 4.603220 3.453675 2.146562 2.775171 4.222682 19 H 4.878202 4.663196 3.486132 2.137629 2.700000 6 7 8 9 10 6 C 0.000000 7 H 4.873773 0.000000 8 H 2.184023 4.761970 0.000000 9 H 3.440978 2.432741 2.494805 0.000000 10 C 4.214845 1.081265 4.571694 2.634854 0.000000 11 C 3.677704 4.022022 5.308864 4.659793 2.940959 12 H 2.130151 5.612491 4.305990 5.013120 4.657208 13 H 1.089705 5.933426 2.458762 4.306222 5.302364 14 H 4.602553 3.729418 6.007137 4.927770 2.705248 15 O 5.125287 3.262166 5.894867 4.496763 2.733848 16 O 4.465430 5.281605 5.792983 5.513024 4.513684 17 S 4.761305 4.315862 5.972418 5.121998 3.543387 18 H 4.920272 1.800610 5.562506 3.716786 1.082017 19 H 4.042670 5.102141 5.936558 5.612898 4.021167 11 12 13 14 15 11 C 0.000000 12 H 2.641344 0.000000 13 H 4.575724 2.491792 0.000000 14 H 1.080677 3.720096 5.562230 0.000000 15 O 3.217633 4.982677 6.084599 2.970206 0.000000 16 O 3.375705 3.826647 5.085948 3.819143 2.623907 17 S 2.745122 4.164244 5.596971 2.819738 1.413521 18 H 2.701819 4.927948 6.004489 2.091103 2.486318 19 H 1.080281 2.436534 4.762743 1.801828 3.959754 16 17 18 19 16 O 0.000000 17 S 1.410039 0.000000 18 H 4.490747 3.297030 0.000000 19 H 3.514998 3.155691 3.726301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222724 0.7364583 0.6375377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9101523730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001545 0.000800 0.000804 Rot= 1.000000 -0.000048 -0.000099 0.000272 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115187380134E-01 A.U. after 14 cycles NFock= 13 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=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.29D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131507 -0.000026737 0.000133554 2 6 0.000606887 -0.000073078 0.000266547 3 6 0.000594867 0.000042996 0.000212416 4 6 0.000421018 0.000203947 0.000080903 5 6 -0.000094873 0.000133447 -0.000059099 6 6 -0.000061418 0.000003160 -0.000198729 7 1 0.000061237 -0.000049313 0.000058249 8 1 0.000001950 -0.000011378 0.000018766 9 1 0.000065568 -0.000079841 0.000062883 10 6 0.000550802 0.000357756 0.000220856 11 6 0.000336110 0.000364766 0.000270306 12 1 -0.000025904 0.000050505 -0.000023839 13 1 -0.000086995 0.000067996 -0.000008497 14 1 0.000076924 0.000042832 0.000096669 15 8 -0.001439274 -0.000581090 -0.000180561 16 8 -0.000194664 -0.000162436 -0.000346458 17 16 -0.001074977 -0.000402790 -0.000718057 18 1 0.000095612 0.000076236 0.000077775 19 1 0.000035622 0.000043022 0.000036314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439274 RMS 0.000338272 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001340 at pt 108 Maximum DWI gradient std dev = 0.059495127 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853274 0.139107 -0.762262 2 6 0 2.086143 1.196437 -0.433365 3 6 0 0.909953 1.068067 0.441539 4 6 0 0.594067 -0.286087 0.964604 5 6 0 1.477178 -1.388654 0.550721 6 6 0 2.540030 -1.190084 -0.253286 7 1 0 0.356172 3.129492 0.312051 8 1 0 3.720213 0.234980 -1.413410 9 1 0 2.303092 2.196875 -0.809254 10 6 0 0.152789 2.146118 0.712624 11 6 0 -0.461286 -0.529801 1.766618 12 1 0 1.227935 -2.379671 0.930285 13 1 0 3.195023 -2.007465 -0.553181 14 1 0 -1.102766 0.241881 2.167692 15 8 0 -2.044083 1.085576 -0.522661 16 8 0 -1.819449 -1.442744 -1.185746 17 16 0 -2.138478 -0.318843 -0.396254 18 1 0 -0.737547 2.121867 1.326932 19 1 0 -0.698535 -1.513789 2.144086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347075 0.000000 3 C 2.467509 1.471516 0.000000 4 C 2.875217 2.525567 1.485635 0.000000 5 C 2.439594 2.832307 2.523716 1.472019 0.000000 6 C 1.457370 2.435965 2.870397 2.467233 1.347408 7 H 4.041295 2.699101 2.138437 3.485484 4.661251 8 H 1.088471 2.134262 3.468779 3.962228 3.394879 9 H 2.130567 1.090520 2.186212 3.497490 3.922714 10 C 3.673690 2.439886 1.344983 2.484721 3.778205 11 C 4.222437 3.782753 2.487833 1.347736 2.444111 12 H 3.442482 3.922322 3.496696 2.187707 1.090094 13 H 2.183638 3.392485 3.958523 3.468686 2.133662 14 H 4.923966 4.224431 2.777269 2.146023 3.453890 15 O 4.993728 4.132679 3.107462 3.324643 4.435453 16 O 4.951356 4.773364 4.049921 3.433209 3.726392 17 S 5.026059 4.488305 3.452296 3.052836 3.887702 18 H 4.603267 3.453736 2.146782 2.775377 4.222709 19 H 4.877937 4.662940 3.485954 2.137580 2.699666 6 7 8 9 10 6 C 0.000000 7 H 4.873149 0.000000 8 H 2.183925 4.761532 0.000000 9 H 3.440455 2.432611 2.494448 0.000000 10 C 4.214516 1.081133 4.571541 2.634861 0.000000 11 C 3.677483 4.021744 5.308710 4.659577 2.940838 12 H 2.130152 5.611868 4.305897 5.012656 4.656831 13 H 1.089524 5.932623 2.458531 4.305529 5.301858 14 H 4.602349 3.729638 6.007118 4.927887 2.705505 15 O 5.124967 3.261221 5.894409 4.496115 2.734397 16 O 4.465241 5.280347 5.792620 5.512160 4.513697 17 S 4.761086 4.314625 5.972067 5.121225 3.543380 18 H 4.920225 1.800420 5.562503 3.716773 1.081970 19 H 4.042335 5.101844 5.936270 5.612575 4.021038 11 12 13 14 15 11 C 0.000000 12 H 2.641011 0.000000 13 H 4.575319 2.491714 0.000000 14 H 1.080671 3.719661 5.561807 0.000000 15 O 3.217994 4.982479 6.084083 2.972524 0.000000 16 O 3.375578 3.826483 5.085664 3.820621 2.623460 17 S 2.745085 4.164067 5.596633 2.821512 1.413252 18 H 2.702034 4.927910 6.004274 2.091557 2.490368 19 H 1.080279 2.436052 4.762221 1.801760 3.959638 16 17 18 19 16 O 0.000000 17 S 1.410046 0.000000 18 H 4.493386 3.299856 0.000000 19 H 3.514154 3.155100 3.726561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5223053 0.7364897 0.6376268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9175391643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000004 -0.000001 0.000023 Rot= 1.000000 -0.000005 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115190806047E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242568 -0.000077262 0.000052871 2 6 0.000534689 0.000061838 0.000276383 3 6 0.000474771 0.000198418 0.000227484 4 6 0.000265236 0.000208080 0.000160624 5 6 -0.000034071 0.000053440 -0.000086618 6 6 -0.000076273 -0.000093295 -0.000172769 7 1 0.000074458 0.000026435 0.000041409 8 1 0.000021142 -0.000015396 0.000004046 9 1 0.000067238 0.000006581 0.000040130 10 6 0.000655927 0.000297053 0.000297439 11 6 0.000399431 0.000378119 0.000361633 12 1 -0.000020596 0.000004850 -0.000017894 13 1 -0.000027793 -0.000017989 -0.000033250 14 1 0.000040779 0.000039057 0.000025285 15 8 -0.001418841 -0.000292052 -0.000182080 16 8 -0.000194552 -0.000197173 -0.000344865 17 16 -0.001077924 -0.000646039 -0.000696493 18 1 0.000048756 0.000029211 0.000011681 19 1 0.000025056 0.000036124 0.000034983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418841 RMS 0.000335229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000026 Magnitude of corrector gradient = 0.0025311239 Magnitude of analytic gradient = 0.0025309245 Magnitude of difference = 0.0000032645 Angle between gradients (degrees)= 0.0738 Pt 6 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001284 at pt 114 Maximum DWI gradient std dev = 0.102729557 at pt 119 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 = 0.79609 NET REACTION COORDINATE UP TO THIS POINT = 4.77515 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868858 0.134956 -0.757387 2 6 0 2.117619 1.200089 -0.417063 3 6 0 0.936430 1.079245 0.452877 4 6 0 0.607981 -0.274385 0.971605 5 6 0 1.474458 -1.385746 0.544535 6 6 0 2.536485 -1.195295 -0.262263 7 1 0 0.406034 3.147631 0.337082 8 1 0 3.737578 0.224995 -1.407106 9 1 0 2.350301 2.201577 -0.780961 10 6 0 0.188837 2.162724 0.726387 11 6 0 -0.440589 -0.508471 1.784016 12 1 0 1.212318 -2.376683 0.915909 13 1 0 3.177490 -2.019510 -0.573928 14 1 0 -1.077113 0.268678 2.182206 15 8 0 -2.103547 1.073007 -0.527635 16 8 0 -1.827696 -1.450123 -1.200719 17 16 0 -2.161107 -0.332961 -0.409091 18 1 0 -0.708341 2.141118 1.330771 19 1 0 -0.683993 -1.489691 2.164308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347104 0.000000 3 C 2.467934 1.471940 0.000000 4 C 2.875507 2.526159 1.486361 0.000000 5 C 2.439649 2.832820 2.524688 1.472513 0.000000 6 C 1.457802 2.436653 2.871433 2.467718 1.347255 7 H 4.042225 2.700218 2.138446 3.486201 4.662196 8 H 1.088538 2.134305 3.469252 3.962578 3.394864 9 H 2.130817 1.090660 2.186553 3.498221 3.923381 10 C 3.673683 2.440153 1.344482 2.485018 3.778562 11 C 4.221987 3.782639 2.487761 1.346963 2.444040 12 H 3.442728 3.922969 3.497706 2.188146 1.090226 13 H 2.184178 3.393192 3.959666 3.469367 2.133761 14 H 4.922375 4.222564 2.775239 2.144764 3.453925 15 O 5.065327 4.224526 3.194198 3.378693 4.471815 16 O 4.976610 4.816976 4.095421 3.468987 3.735542 17 S 5.063675 4.545086 3.511702 3.094770 3.903215 18 H 4.602330 3.453478 2.145587 2.774231 4.221557 19 H 4.878374 4.663414 3.486287 2.137453 2.700626 6 7 8 9 10 6 C 0.000000 7 H 4.874325 0.000000 8 H 2.184150 4.762686 0.000000 9 H 3.441285 2.434176 2.494688 0.000000 10 C 4.214875 1.081099 4.571668 2.635438 0.000000 11 C 3.677221 4.022123 5.308325 4.659671 2.941095 12 H 2.130067 5.612770 4.306050 5.013465 4.657215 13 H 1.089658 5.933823 2.458798 4.306353 5.302259 14 H 4.601819 3.727275 6.005524 4.925811 2.703599 15 O 5.171606 3.368946 5.967523 4.601587 2.831092 16 O 4.471209 5.337951 5.815573 5.564779 4.564297 17 S 4.778341 4.388794 6.008480 5.187964 3.611093 18 H 4.919177 1.800644 5.561806 3.717305 1.081977 19 H 4.043067 5.102125 5.936787 5.613110 4.021142 11 12 13 14 15 11 C 0.000000 12 H 2.641199 0.000000 13 H 4.575329 2.491804 0.000000 14 H 1.080591 3.720610 5.561810 0.000000 15 O 3.257335 4.997914 6.120061 3.007283 0.000000 16 O 3.423363 3.818418 5.076313 3.868052 2.625893 17 S 2.792974 4.160820 5.601092 2.872600 1.412130 18 H 2.701378 4.926618 6.003198 2.089728 2.557564 19 H 1.080121 2.437468 4.763370 1.801868 3.978582 16 17 18 19 16 O 0.000000 17 S 1.409215 0.000000 18 H 4.534138 3.355401 0.000000 19 H 3.554297 3.184693 3.725339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5104225 0.7235214 0.6270662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8332758703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001583 0.000838 0.000678 Rot= 1.000000 -0.000035 -0.000055 0.000287 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119595707336E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.15D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.36D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130500 -0.000037746 0.000171478 2 6 0.000508612 -0.000073395 0.000210187 3 6 0.000451964 0.000050908 0.000134436 4 6 0.000290696 0.000136892 0.000025894 5 6 -0.000114306 0.000115991 -0.000071444 6 6 -0.000018043 0.000049369 -0.000148932 7 1 0.000043095 -0.000041322 0.000036499 8 1 0.000005297 -0.000016027 0.000026411 9 1 0.000046136 -0.000095325 0.000061540 10 6 0.000419410 0.000252164 0.000107470 11 6 0.000247642 0.000285781 0.000130089 12 1 -0.000021811 0.000072132 -0.000032130 13 1 -0.000070684 0.000075629 -0.000002264 14 1 0.000062445 0.000026677 0.000062349 15 8 -0.001098350 -0.000615517 -0.000056200 16 8 -0.000157547 -0.000053654 -0.000267371 17 16 -0.000817949 -0.000225884 -0.000447542 18 1 0.000073942 0.000055935 0.000044339 19 1 0.000018950 0.000037393 0.000015191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098350 RMS 0.000258870 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000914 at pt 144 Maximum DWI gradient std dev = 0.071518708 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868590 0.134930 -0.757515 2 6 0 2.117277 1.199876 -0.417302 3 6 0 0.936508 1.079125 0.453096 4 6 0 0.608155 -0.274350 0.971861 5 6 0 1.474363 -1.385572 0.544612 6 6 0 2.536322 -1.195068 -0.262256 7 1 0 0.405454 3.147138 0.336373 8 1 0 3.737231 0.224957 -1.407308 9 1 0 2.349793 2.201135 -0.781415 10 6 0 0.188920 2.162619 0.726740 11 6 0 -0.440474 -0.508564 1.784161 12 1 0 1.212211 -2.376386 0.915985 13 1 0 3.177261 -2.019108 -0.573921 14 1 0 -1.076250 0.268551 2.183553 15 8 0 -2.103519 1.072740 -0.528170 16 8 0 -1.827631 -1.450027 -1.200686 17 16 0 -2.161016 -0.332830 -0.409162 18 1 0 -0.706950 2.141650 1.332999 19 1 0 -0.684135 -1.489940 2.163856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346969 0.000000 3 C 2.467798 1.471866 0.000000 4 C 2.875382 2.525978 1.486212 0.000000 5 C 2.439535 2.832518 2.524360 1.472303 0.000000 6 C 1.457593 2.436266 2.871078 2.467508 1.347250 7 H 4.041909 2.700036 2.138299 3.485902 4.661694 8 H 1.088518 2.134204 3.469114 3.962432 3.394755 9 H 2.130476 1.090488 2.186390 3.497901 3.922907 10 C 3.673578 2.440137 1.344518 2.484886 3.778253 11 C 4.221861 3.782499 2.487683 1.346963 2.443814 12 H 3.442514 3.922556 3.497260 2.187821 1.090116 13 H 2.183773 3.392632 3.959140 3.468996 2.133622 14 H 4.922347 4.222609 2.775375 2.144798 3.453677 15 O 5.064973 4.224165 3.194477 3.379041 4.471622 16 O 4.976242 4.816428 4.095372 3.469183 3.735423 17 S 5.063308 4.544562 3.511661 3.094988 3.903068 18 H 4.602354 3.453513 2.145727 2.774343 4.221490 19 H 4.878163 4.663196 3.486155 2.137411 2.700363 6 7 8 9 10 6 C 0.000000 7 H 4.873778 0.000000 8 H 2.183986 4.762384 0.000000 9 H 3.440715 2.434097 2.494395 0.000000 10 C 4.214555 1.080996 4.571565 2.635411 0.000000 11 C 3.677013 4.021921 5.308177 4.659425 2.941002 12 H 2.130032 5.612141 4.305856 5.012880 4.656770 13 H 1.089486 5.933098 2.458440 4.305603 5.301768 14 H 4.601613 3.727437 6.005479 4.925819 2.703785 15 O 5.171246 3.368309 5.967074 4.601021 2.831592 16 O 4.470989 5.336961 5.815148 5.563960 4.564281 17 S 4.778078 4.387798 6.008056 5.187192 3.611058 18 H 4.919079 1.800475 5.561810 3.717252 1.081930 19 H 4.042811 5.101901 5.936544 5.612787 4.021034 11 12 13 14 15 11 C 0.000000 12 H 2.640805 0.000000 13 H 4.574965 2.491765 0.000000 14 H 1.080571 3.720144 5.561421 0.000000 15 O 3.257778 4.997611 6.119498 3.009227 0.000000 16 O 3.423430 3.818256 5.075986 3.869258 2.625404 17 S 2.793173 4.160625 5.600704 2.874117 1.411770 18 H 2.701517 4.926431 6.002945 2.090054 2.560650 19 H 1.080110 2.437026 4.762964 1.801786 3.978565 16 17 18 19 16 O 0.000000 17 S 1.409180 0.000000 18 H 4.536037 3.357452 0.000000 19 H 3.553775 3.184415 3.725492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5104477 0.7235508 0.6271573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8419924500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.000000 -0.000002 0.000019 Rot= 1.000000 -0.000004 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119597844143E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235657 -0.000055322 0.000090514 2 6 0.000443729 0.000045970 0.000228137 3 6 0.000366831 0.000151360 0.000144941 4 6 0.000185257 0.000163427 0.000078873 5 6 -0.000052198 0.000044291 -0.000103032 6 6 -0.000043422 -0.000064352 -0.000113940 7 1 0.000055559 0.000019224 0.000024128 8 1 0.000023161 -0.000011323 0.000011120 9 1 0.000055791 0.000004551 0.000033117 10 6 0.000488493 0.000225460 0.000161910 11 6 0.000267484 0.000293335 0.000208063 12 1 -0.000020715 0.000003896 -0.000019661 13 1 -0.000019665 -0.000012963 -0.000022383 14 1 0.000030922 0.000030809 0.000017573 15 8 -0.001088785 -0.000247527 -0.000066074 16 8 -0.000150233 -0.000114426 -0.000282836 17 16 -0.000828094 -0.000527458 -0.000413272 18 1 0.000036177 0.000023571 0.000004281 19 1 0.000014052 0.000027478 0.000018540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088785 RMS 0.000252436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000013 Magnitude of corrector gradient = 0.0019059927 Magnitude of analytic gradient = 0.0019058520 Magnitude of difference = 0.0000017981 Angle between gradients (degrees)= 0.0539 Pt 7 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000882 at pt 152 Maximum DWI gradient std dev = 0.127151105 at pt 158 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 = 0.79611 NET REACTION COORDINATE UP TO THIS POINT = 5.57125 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.888009 0.131083 -0.748886 2 6 0 2.151479 1.203451 -0.399592 3 6 0 0.963371 1.090251 0.462383 4 6 0 0.620983 -0.262358 0.975763 5 6 0 1.469921 -1.382418 0.535746 6 6 0 2.534020 -1.199751 -0.269944 7 1 0 0.454017 3.164231 0.354871 8 1 0 3.760880 0.215421 -1.393877 9 1 0 2.401033 2.205449 -0.750673 10 6 0 0.223993 2.179043 0.735678 11 6 0 -0.422211 -0.486945 1.796845 12 1 0 1.192474 -2.373233 0.896375 13 1 0 3.161243 -2.030427 -0.592159 14 1 0 -1.050518 0.296015 2.196627 15 8 0 -2.163414 1.058895 -0.529087 16 8 0 -1.836210 -1.455581 -1.216584 17 16 0 -2.184061 -0.347774 -0.419078 18 1 0 -0.678422 2.161892 1.332348 19 1 0 -0.673621 -1.465951 2.177284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.468078 1.472215 0.000000 4 C 2.875521 2.526385 1.486722 0.000000 5 C 2.439660 2.833037 2.525087 1.472699 0.000000 6 C 1.458017 2.436909 2.871820 2.467833 1.347149 7 H 4.042596 2.700972 2.138316 3.486388 4.662274 8 H 1.088591 2.134240 3.469451 3.962628 3.394853 9 H 2.130761 1.090658 2.186788 3.498462 3.923599 10 C 3.673561 2.440455 1.344187 2.485092 3.778401 11 C 4.221405 3.782282 2.487604 1.346428 2.443850 12 H 3.442866 3.923250 3.498079 2.188309 1.090296 13 H 2.184341 3.393327 3.959966 3.469491 2.133695 14 H 4.920899 4.220969 2.773835 2.143876 3.453733 15 O 5.140624 4.319255 3.280362 3.429744 4.504996 16 O 5.005447 4.862057 4.139789 3.502566 3.742528 17 S 5.105289 4.604735 3.570885 3.133871 3.915834 18 H 4.601646 3.453486 2.144933 2.773553 4.220436 19 H 4.878340 4.663388 3.486373 2.137355 2.701184 6 7 8 9 10 6 C 0.000000 7 H 4.874541 0.000000 8 H 2.184290 4.763292 0.000000 9 H 3.441536 2.435644 2.494616 0.000000 10 C 4.214706 1.080982 4.571694 2.636179 0.000000 11 C 3.676821 4.022207 5.307756 4.659349 2.941283 12 H 2.130048 5.612669 4.306169 5.013752 4.656930 13 H 1.089612 5.933836 2.458892 4.306471 5.301908 14 H 4.601108 3.725903 6.003979 4.923994 2.702692 15 O 5.218670 3.473437 6.046203 4.711461 2.924734 16 O 4.478894 5.390480 5.843895 5.619115 4.611535 17 S 4.796707 4.460116 6.050599 5.258516 3.676546 18 H 4.918106 1.800712 5.561336 3.718053 1.081971 19 H 4.043358 5.102092 5.936750 5.612985 4.021183 11 12 13 14 15 11 C 0.000000 12 H 2.641238 0.000000 13 H 4.575021 2.491847 0.000000 14 H 1.080565 3.721095 5.561347 0.000000 15 O 3.291103 5.007337 6.156286 3.041387 0.000000 16 O 3.466757 3.805208 5.069013 3.916045 2.627223 17 S 2.834395 4.151372 5.606564 2.922550 1.411115 18 H 2.701432 4.925209 6.001857 2.089720 2.624261 19 H 1.079997 2.438483 4.763888 1.801929 3.989833 16 17 18 19 16 O 0.000000 17 S 1.408635 0.000000 18 H 4.574237 3.410699 0.000000 19 H 3.587487 3.205127 3.724940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5024037 0.7108443 0.6163097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8245943413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001605 0.000854 0.000539 Rot= 1.000000 -0.000020 -0.000008 0.000293 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122931422826E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.54D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119231 -0.000066177 0.000189227 2 6 0.000411673 -0.000066266 0.000174748 3 6 0.000348529 0.000045773 0.000075185 4 6 0.000202238 0.000087237 -0.000009048 5 6 -0.000108312 0.000101933 -0.000076468 6 6 0.000009707 0.000092133 -0.000113182 7 1 0.000027348 -0.000040294 0.000025750 8 1 -0.000000738 -0.000023335 0.000035407 9 1 0.000025758 -0.000110355 0.000063112 10 6 0.000307298 0.000178110 0.000031828 11 6 0.000183126 0.000221880 0.000046808 12 1 -0.000011654 0.000098284 -0.000041148 13 1 -0.000054885 0.000079274 0.000000214 14 1 0.000054920 0.000008579 0.000035524 15 8 -0.000822919 -0.000620701 0.000025443 16 8 -0.000137927 0.000029609 -0.000186337 17 16 -0.000625313 -0.000092041 -0.000292157 18 1 0.000061546 0.000039896 0.000012453 19 1 0.000010374 0.000036462 0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822919 RMS 0.000203239 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 192 Maximum DWI gradient std dev = 0.095363947 at pt 577 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 = 0.79607 NET REACTION COORDINATE UP TO THIS POINT = 6.36733 # 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 2.911163 0.127554 -0.736316 2 6 0 2.188168 1.206734 -0.380031 3 6 0 0.990156 1.100927 0.469503 4 6 0 0.632885 -0.250397 0.976791 5 6 0 1.464131 -1.378872 0.524236 6 6 0 2.533147 -1.203630 -0.276476 7 1 0 0.499392 3.179427 0.365383 8 1 0 3.790704 0.206359 -1.372996 9 1 0 2.455964 2.209022 -0.716567 10 6 0 0.256614 2.194461 0.738514 11 6 0 -0.405753 -0.465645 1.805452 12 1 0 1.169280 -2.369502 0.871527 13 1 0 3.147036 -2.040399 -0.608324 14 1 0 -1.024270 0.323230 2.208862 15 8 0 -2.222613 1.043876 -0.525471 16 8 0 -1.845405 -1.459052 -1.232962 17 16 0 -2.207547 -0.362919 -0.426491 18 1 0 -0.652672 2.181896 1.324852 19 1 0 -0.666208 -1.442655 2.184642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.468142 1.472459 0.000000 4 C 2.875437 2.526480 1.486963 0.000000 5 C 2.439716 2.833247 2.525282 1.472831 0.000000 6 C 1.458218 2.437128 2.871984 2.467859 1.347088 7 H 4.042810 2.701689 2.138189 3.486449 4.661978 8 H 1.088652 2.134210 3.469600 3.962568 3.394906 9 H 2.130752 1.090666 2.187060 3.498546 3.923813 10 C 3.673399 2.440829 1.343974 2.485092 3.777925 11 C 4.220712 3.781748 2.487463 1.346024 2.443760 12 H 3.443052 3.923519 3.498227 2.188472 1.090366 13 H 2.184500 3.393438 3.960022 3.469532 2.133654 14 H 4.919349 4.219325 2.772741 2.143177 3.453585 15 O 5.219173 4.416183 3.363794 3.476464 4.534719 16 O 5.038742 4.909544 4.182378 3.533522 3.747960 17 S 5.151481 4.667792 3.629181 3.170160 3.926482 18 H 4.601049 3.453685 2.144527 2.773058 4.219112 19 H 4.878026 4.663076 3.486410 2.137294 2.701733 6 7 8 9 10 6 C 0.000000 7 H 4.874355 0.000000 8 H 2.184462 4.763804 0.000000 9 H 3.441778 2.437310 2.494612 0.000000 10 C 4.214241 1.080891 4.571741 2.637161 0.000000 11 C 3.676436 4.022391 5.307012 4.658740 2.941641 12 H 2.130094 5.612089 4.306368 5.014029 4.656223 13 H 1.089571 5.933355 2.459055 4.306608 5.301184 14 H 4.600372 3.725294 6.002278 4.922030 2.702608 15 O 5.265979 3.572606 6.130230 4.825264 3.011324 16 O 4.489078 5.437671 5.878684 5.676549 4.653316 17 S 4.816999 4.528001 6.099095 5.333607 3.737582 18 H 4.916857 1.800805 5.561000 3.719106 1.082013 19 H 4.043527 5.102152 5.936337 5.612461 4.021380 11 12 13 14 15 11 C 0.000000 12 H 2.641518 0.000000 13 H 4.574765 2.491944 0.000000 14 H 1.080568 3.721684 5.560852 0.000000 15 O 3.318559 5.010758 6.192959 3.071145 0.000000 16 O 3.505911 3.787627 5.064840 3.961936 2.628208 17 S 2.870293 4.136930 5.614139 2.969180 1.410353 18 H 2.702114 4.923438 6.000227 2.091458 2.680205 19 H 1.079893 2.439741 4.764324 1.801983 3.993738 16 17 18 19 16 O 0.000000 17 S 1.408208 0.000000 18 H 4.606682 3.458456 0.000000 19 H 3.615355 3.218629 3.725156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4985093 0.6984470 0.6053916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8938003761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001598 0.000834 0.000379 Rot= 1.000000 -0.000005 0.000039 0.000288 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125462121745E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100013 -0.000105409 0.000199020 2 6 0.000317466 -0.000055161 0.000158429 3 6 0.000276956 0.000040611 0.000023563 4 6 0.000143561 0.000048057 -0.000030304 5 6 -0.000079234 0.000089025 -0.000084727 6 6 0.000023602 0.000136020 -0.000084235 7 1 0.000012004 -0.000040864 0.000020272 8 1 -0.000016602 -0.000033578 0.000048582 9 1 0.000002045 -0.000131839 0.000070039 10 6 0.000209264 0.000120559 -0.000024028 11 6 0.000139029 0.000169701 0.000000301 12 1 0.000003600 0.000128210 -0.000051440 13 1 -0.000041458 0.000082535 0.000000841 14 1 0.000050492 -0.000007893 0.000015449 15 8 -0.000598916 -0.000600150 0.000076679 16 8 -0.000130934 0.000098274 -0.000111673 17 16 -0.000480596 -0.000001937 -0.000202486 18 1 0.000063315 0.000026969 -0.000019638 19 1 0.000006392 0.000036869 -0.000004644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600150 RMS 0.000164811 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000453 at pt 255 Maximum DWI gradient std dev = 0.139044295 at pt 570 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 = 0.79581 NET REACTION COORDINATE UP TO THIS POINT = 7.16314 # 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 2.938556 0.124554 -0.719061 2 6 0 2.227479 1.209901 -0.357741 3 6 0 1.015981 1.110774 0.473702 4 6 0 0.643776 -0.239048 0.974659 5 6 0 1.457770 -1.375269 0.509980 6 6 0 2.534490 -1.206800 -0.281771 7 1 0 0.539639 3.192343 0.366536 8 1 0 3.827458 0.198221 -1.343360 9 1 0 2.514717 2.212346 -0.677383 10 6 0 0.284554 2.207959 0.732686 11 6 0 -0.390622 -0.445402 1.810333 12 1 0 1.143836 -2.365612 0.841189 13 1 0 3.135838 -2.049027 -0.622513 14 1 0 -0.998376 0.349191 2.218873 15 8 0 -2.279512 1.028637 -0.515954 16 8 0 -1.855872 -1.460139 -1.249565 17 16 0 -2.231642 -0.377766 -0.431419 18 1 0 -0.634439 2.199339 1.303980 19 1 0 -0.660434 -1.420568 2.187446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346909 0.000000 3 C 2.468119 1.472702 0.000000 4 C 2.875224 2.526432 1.487116 0.000000 5 C 2.439823 2.833460 2.525253 1.472926 0.000000 6 C 1.458422 2.437308 2.871891 2.467784 1.347062 7 H 4.042852 2.702491 2.138063 3.486416 4.661182 8 H 1.088725 2.134215 3.469708 3.962353 3.395019 9 H 2.130787 1.090675 2.187389 3.498428 3.924022 10 C 3.673129 2.441333 1.343828 2.485042 3.776977 11 C 4.219729 3.780877 2.487327 1.345702 2.443794 12 H 3.443302 3.923775 3.498093 2.188641 1.090428 13 H 2.184650 3.393498 3.959775 3.469489 2.133635 14 H 4.917454 4.217334 2.771870 2.142605 3.453510 15 O 5.299703 4.513408 3.441865 3.517750 4.560546 16 O 5.077325 4.959659 4.222177 3.561808 3.752789 17 S 5.202501 4.733908 3.685384 3.203800 3.936116 18 H 4.600405 3.454111 2.144346 2.772727 4.217298 19 H 4.877286 4.662337 3.486399 2.137243 2.702357 6 7 8 9 10 6 C 0.000000 7 H 4.873622 0.000000 8 H 2.184678 4.764270 0.000000 9 H 3.442014 2.439487 2.494698 0.000000 10 C 4.213302 1.080807 4.571781 2.638549 0.000000 11 C 3.675991 4.022825 5.305867 4.657613 2.942365 12 H 2.130212 5.610812 4.306659 5.014287 4.654857 13 H 1.089527 5.932151 2.459284 4.306751 5.299840 14 H 4.599508 3.725608 6.000081 4.919499 2.703643 15 O 5.312874 3.661696 6.218462 4.940836 3.086152 16 O 4.502897 5.476846 5.921080 5.737298 4.686756 17 S 4.840012 4.589380 6.154356 5.412681 3.791089 18 H 4.915130 1.800921 5.560702 3.720639 1.082128 19 H 4.043547 5.102434 5.935338 5.611319 4.021883 11 12 13 14 15 11 C 0.000000 12 H 2.642160 0.000000 13 H 4.574524 2.492131 0.000000 14 H 1.080577 3.722531 5.560274 0.000000 15 O 3.339507 5.008200 6.229717 3.095519 0.000000 16 O 3.541133 3.766879 5.065288 4.004877 2.629004 17 S 2.901617 4.118849 5.624897 3.012219 1.409754 18 H 2.703793 4.920896 5.997914 2.095836 2.718265 19 H 1.079797 2.441497 4.764715 1.802010 3.991038 16 17 18 19 16 O 0.000000 17 S 1.407870 0.000000 18 H 4.626475 3.493443 0.000000 19 H 3.639186 3.227163 3.726246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991450 0.6863686 0.5944940 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0536421909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001572 0.000775 0.000167 Rot= 1.000000 0.000024 0.000095 0.000269 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127393350169E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081769 -0.000155323 0.000205288 2 6 0.000215374 -0.000033889 0.000164121 3 6 0.000223614 0.000062416 -0.000024890 4 6 0.000104133 0.000017220 -0.000042975 5 6 -0.000030537 0.000075002 -0.000102451 6 6 0.000025641 0.000179066 -0.000055286 7 1 -0.000001608 -0.000038787 0.000016260 8 1 -0.000043832 -0.000046485 0.000068215 9 1 -0.000026338 -0.000156691 0.000081568 10 6 0.000133024 0.000051337 -0.000072274 11 6 0.000110889 0.000128095 -0.000024976 12 1 0.000023158 0.000159471 -0.000062919 13 1 -0.000029192 0.000083617 0.000000402 14 1 0.000047121 -0.000020052 0.000001644 15 8 -0.000422103 -0.000545748 0.000107433 16 8 -0.000132015 0.000153755 -0.000048273 17 16 -0.000371621 0.000037866 -0.000147975 18 1 0.000087746 0.000013816 -0.000054932 19 1 0.000004777 0.000035315 -0.000007980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545748 RMS 0.000139553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000397 at pt 23 Maximum DWI gradient std dev = 0.203239945 at pt 748 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 = 0.79505 NET REACTION COORDINATE UP TO THIS POINT = 7.95818 # 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 2.970226 0.122405 -0.696331 2 6 0 2.268526 1.212896 -0.332324 3 6 0 1.039499 1.119064 0.474112 4 6 0 0.653551 -0.229160 0.969183 5 6 0 1.451650 -1.371947 0.492959 6 6 0 2.538899 -1.209057 -0.285477 7 1 0 0.571218 3.201727 0.355411 8 1 0 3.871392 0.191719 -1.303471 9 1 0 2.575808 2.215479 -0.632284 10 6 0 0.305030 2.218137 0.715493 11 6 0 -0.376392 -0.427494 1.811830 12 1 0 1.117591 -2.361928 0.805165 13 1 0 3.129185 -2.055709 -0.634329 14 1 0 -0.973015 0.372274 2.226645 15 8 0 -2.331703 1.014253 -0.499677 16 8 0 -1.868094 -1.458211 -1.266012 17 16 0 -2.256057 -0.391455 -0.433654 18 1 0 -0.627273 2.211974 1.265301 19 1 0 -0.654943 -1.400985 2.186635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346868 0.000000 3 C 2.467990 1.472974 0.000000 4 C 2.874807 2.526181 1.487198 0.000000 5 C 2.439994 2.833688 2.524947 1.472995 0.000000 6 C 1.458642 2.437448 2.871467 2.467571 1.347073 7 H 4.042725 2.703569 2.137958 3.486328 4.659675 8 H 1.088818 2.134270 3.469782 3.961893 3.395197 9 H 2.130875 1.090675 2.187804 3.498004 3.924223 10 C 3.672684 2.442079 1.343753 2.484972 3.775309 11 C 4.218188 3.779400 2.487182 1.345427 2.444003 12 H 3.443639 3.924015 3.497570 2.188820 1.090472 13 H 2.184786 3.393482 3.959117 3.469336 2.133643 14 H 4.914811 4.214565 2.771151 2.142114 3.453545 15 O 5.380011 4.607557 3.510592 3.551812 4.581816 16 O 5.121741 5.011808 4.257285 3.586832 3.757941 17 S 5.258050 4.801673 3.737164 3.234210 3.945512 18 H 4.599598 3.454883 2.144426 2.772603 4.214608 19 H 4.875865 4.660923 3.486333 2.137176 2.703168 6 7 8 9 10 6 C 0.000000 7 H 4.872117 0.000000 8 H 2.184954 4.764786 0.000000 9 H 3.442251 2.442664 2.494922 0.000000 10 C 4.211624 1.080725 4.571818 2.640633 0.000000 11 C 3.675386 4.023726 5.303979 4.655586 2.943748 12 H 2.130428 5.608481 4.307072 5.014510 4.652450 13 H 1.089474 5.929875 2.459584 4.306887 5.297512 14 H 4.598359 3.727195 5.996882 4.915794 2.706324 15 O 5.358335 3.734056 6.308806 5.054127 3.142982 16 O 4.521628 5.504025 5.972050 5.800507 4.707905 17 S 4.866419 4.639727 6.216294 5.493859 3.832711 18 H 4.912536 1.801082 5.560396 3.722979 1.082366 19 H 4.043365 5.103119 5.933402 5.609178 4.022916 11 12 13 14 15 11 C 0.000000 12 H 2.643368 0.000000 13 H 4.574259 2.492473 0.000000 14 H 1.080583 3.723855 5.559525 0.000000 15 O 3.353348 4.999884 6.266107 3.113037 0.000000 16 O 3.572208 3.744435 5.072359 4.043575 2.629693 17 S 2.928590 4.098651 5.640111 3.050683 1.409289 18 H 2.707106 4.916996 5.994388 2.104332 2.730342 19 H 1.079702 2.444126 4.765095 1.802004 3.982609 16 17 18 19 16 O 0.000000 17 S 1.407588 0.000000 18 H 4.627899 3.509591 0.000000 19 H 3.660025 3.232435 3.728686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5048927 0.6748170 0.5839503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3293817400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001502 0.000654 -0.000088 Rot= 1.000000 0.000063 0.000158 0.000231 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128908661266E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068770 -0.000213883 0.000208879 2 6 0.000091299 0.000003071 0.000195904 3 6 0.000170479 0.000151256 -0.000069748 4 6 0.000075679 -0.000002070 -0.000049352 5 6 0.000040904 0.000058377 -0.000135257 6 6 0.000013196 0.000218475 -0.000019923 7 1 -0.000011963 -0.000035249 0.000012403 8 1 -0.000087165 -0.000061785 0.000097141 9 1 -0.000061105 -0.000181775 0.000096970 10 6 0.000096271 -0.000068085 -0.000119249 11 6 0.000093987 0.000097750 -0.000038880 12 1 0.000047025 0.000189957 -0.000075451 13 1 -0.000017149 0.000079868 -0.000000833 14 1 0.000043811 -0.000027099 -0.000008244 15 8 -0.000289232 -0.000469341 0.000126753 16 8 -0.000138508 0.000198531 0.000003165 17 16 -0.000290694 0.000037376 -0.000114153 18 1 0.000150364 -0.000005499 -0.000101843 19 1 0.000004030 0.000030127 -0.000008282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469341 RMS 0.000129710 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000566 at pt 47 Maximum DWI gradient std dev = 0.294237019 at pt 1094 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 = 0.79388 NET REACTION COORDINATE UP TO THIS POINT = 8.75206 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005154 0.121462 -0.668069 2 6 0 2.309213 1.215668 -0.304254 3 6 0 1.059108 1.125061 0.470057 4 6 0 0.661957 -0.221664 0.960415 5 6 0 1.446825 -1.369284 0.473790 6 6 0 2.547070 -1.210178 -0.287040 7 1 0 0.591033 3.206397 0.330230 8 1 0 3.921130 0.187616 -1.253182 9 1 0 2.635814 2.218479 -0.582065 10 6 0 0.315879 2.223624 0.685519 11 6 0 -0.363117 -0.413373 1.810094 12 1 0 1.092841 -2.358873 0.764522 13 1 0 3.128761 -2.059776 -0.642885 14 1 0 -0.949128 0.390681 2.231675 15 8 0 -2.376105 1.001983 -0.476503 16 8 0 -1.882209 -1.452835 -1.281730 17 16 0 -2.280044 -0.403024 -0.433059 18 1 0 -0.633004 2.217618 1.206973 19 1 0 -0.648809 -1.385431 2.182975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346842 0.000000 3 C 2.467719 1.473272 0.000000 4 C 2.874068 2.525622 1.487229 0.000000 5 C 2.440195 2.833909 2.524301 1.473042 0.000000 6 C 1.458866 2.437541 2.870639 2.467175 1.347113 7 H 4.042451 2.705128 2.137897 3.486225 4.657236 8 H 1.088919 2.134392 3.469801 3.961026 3.395372 9 H 2.131030 1.090631 2.188270 3.497093 3.924355 10 C 3.671987 2.443156 1.343746 2.484909 3.772646 11 C 4.215755 3.776982 2.487007 1.345170 2.444456 12 H 3.444026 3.924180 3.496519 2.188995 1.090467 13 H 2.184883 3.393356 3.957941 3.469056 2.133694 14 H 4.910941 4.210502 2.770492 2.141649 3.453727 15 O 5.456185 4.693350 3.565363 3.576572 4.597908 16 O 5.171200 5.064029 4.285516 3.607739 3.764479 17 S 5.316356 4.868063 3.781613 3.260373 3.955451 18 H 4.598461 3.456061 2.144754 2.772690 4.210595 19 H 4.873460 4.658532 3.486207 2.137080 2.704303 6 7 8 9 10 6 C 0.000000 7 H 4.869624 0.000000 8 H 2.185246 4.765477 0.000000 9 H 3.442471 2.447324 2.495363 0.000000 10 C 4.208929 1.080640 4.571840 2.643652 0.000000 11 C 3.674514 4.025312 5.300907 4.652167 2.946092 12 H 2.130742 5.604699 4.307546 5.014600 4.648569 13 H 1.089407 5.926179 2.459895 4.306990 5.293816 14 H 4.596746 3.730395 5.992067 4.910172 2.711185 15 O 5.400666 3.783407 6.396998 5.158521 3.176393 16 O 4.546075 5.515776 6.030807 5.863498 4.713598 17 S 4.896310 4.674785 6.282994 5.573163 3.858667 18 H 4.908638 1.801286 5.559982 3.726370 1.082741 19 H 4.042935 5.104386 5.930092 5.605565 4.024708 11 12 13 14 15 11 C 0.000000 12 H 2.645374 0.000000 13 H 4.573944 2.493035 0.000000 14 H 1.080575 3.725885 5.558508 0.000000 15 O 3.359149 4.986891 6.301238 3.121567 0.000000 16 O 3.598263 3.722765 5.087860 4.075929 2.630295 17 S 2.950670 4.078713 5.660745 3.082549 1.408956 18 H 2.712694 4.911066 5.989070 2.118407 2.711136 19 H 1.079609 2.448049 4.765528 1.801981 3.969398 16 17 18 19 16 O 0.000000 17 S 1.407345 0.000000 18 H 4.607209 3.502886 0.000000 19 H 3.678315 3.235689 3.732933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5159624 0.6641828 0.5742497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7529119008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001372 0.000468 -0.000364 Rot= 1.000000 0.000108 0.000219 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130176246325E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.87D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061498 -0.000256899 0.000207139 2 6 -0.000051459 0.000048382 0.000244209 3 6 0.000096065 0.000323546 -0.000105700 4 6 0.000055404 -0.000003388 -0.000053520 5 6 0.000131650 0.000040277 -0.000180100 6 6 -0.000015692 0.000239240 0.000025945 7 1 -0.000016272 -0.000033490 0.000007263 8 1 -0.000143176 -0.000073916 0.000131010 9 1 -0.000096080 -0.000194502 0.000109715 10 6 0.000119062 -0.000260327 -0.000166837 11 6 0.000080974 0.000075630 -0.000047584 12 1 0.000070591 0.000207320 -0.000084732 13 1 -0.000006584 0.000068184 -0.000001470 14 1 0.000038057 -0.000026771 -0.000014370 15 8 -0.000193900 -0.000386327 0.000141427 16 8 -0.000146798 0.000230030 0.000039925 17 16 -0.000234390 0.000015854 -0.000090042 18 1 0.000247464 -0.000034183 -0.000155502 19 1 0.000003588 0.000021338 -0.000006775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386327 RMS 0.000141507 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000694 at pt 63 Maximum DWI gradient std dev = 0.403642163 at pt 1060 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004647 0.121290 -0.667696 2 6 0 2.308832 1.215489 -0.303667 3 6 0 1.058956 1.125113 0.470104 4 6 0 0.661786 -0.221577 0.960401 5 6 0 1.446400 -1.369006 0.473221 6 6 0 2.546533 -1.209996 -0.287469 7 1 0 0.591045 3.206328 0.329865 8 1 0 3.920538 0.187163 -1.252358 9 1 0 2.635391 2.218060 -0.580803 10 6 0 0.315967 2.223571 0.685111 11 6 0 -0.362958 -0.413311 1.810384 12 1 0 1.092281 -2.358282 0.763352 13 1 0 3.128110 -2.059392 -0.643792 14 1 0 -0.948588 0.390698 2.232371 15 8 0 -2.375638 1.001694 -0.476698 16 8 0 -1.881837 -1.452798 -1.281371 17 16 0 -2.279703 -0.402993 -0.433084 18 1 0 -0.632588 2.217474 1.206128 19 1 0 -0.648730 -1.385364 2.183150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467379 1.472779 0.000000 4 C 2.873544 2.525032 1.487182 0.000000 5 C 2.439428 2.833189 2.524035 1.472942 0.000000 6 C 1.458343 2.437159 2.870459 2.467068 1.346932 7 H 4.042037 2.704736 2.137771 3.486132 4.656809 8 H 1.088589 2.134261 3.469190 3.960157 3.394208 9 H 2.130808 1.090226 2.187255 3.496034 3.923227 10 C 3.671331 2.442421 1.343455 2.484778 3.772186 11 C 4.215144 3.776329 2.486954 1.345114 2.444409 12 H 3.442865 3.923055 3.495875 2.188530 1.090065 13 H 2.184305 3.392897 3.957680 3.468970 2.133658 14 H 4.910298 4.209816 2.770412 2.141516 3.453568 15 O 5.455186 4.692537 3.564843 3.575974 4.596797 16 O 5.170307 5.063336 4.285039 3.607141 3.763346 17 S 5.315474 4.867328 3.781204 3.259919 3.954544 18 H 4.597247 3.454765 2.143900 2.772139 4.209773 19 H 4.872832 4.657882 3.486146 2.137047 2.704385 6 7 8 9 10 6 C 0.000000 7 H 4.869184 0.000000 8 H 2.184252 4.764905 0.000000 9 H 3.441731 2.446495 2.495422 0.000000 10 C 4.208410 1.080593 4.570960 2.642403 0.000000 11 C 3.674348 4.025401 5.299934 4.651020 2.946239 12 H 2.130172 5.603930 4.305975 5.013067 4.647812 13 H 1.089344 5.925581 2.458720 4.306197 5.293194 14 H 4.596486 3.730653 5.991090 4.908982 2.711556 15 O 5.399550 3.783142 6.395854 5.157596 3.176086 16 O 4.545025 5.515314 6.029749 5.862708 4.713075 17 S 4.895407 4.674450 6.281918 5.572243 3.858329 18 H 4.907667 1.800818 5.558532 3.724622 1.082244 19 H 4.042823 5.104444 5.929062 5.604423 4.024820 11 12 13 14 15 11 C 0.000000 12 H 2.645166 0.000000 13 H 4.573851 2.492788 0.000000 14 H 1.080493 3.725594 5.558302 0.000000 15 O 3.359147 4.985341 6.299953 3.122314 0.000000 16 O 3.598121 3.721044 5.086653 4.076250 2.629804 17 S 2.950791 4.077363 5.659726 3.083255 1.408634 18 H 2.712722 4.910068 5.988041 2.118996 2.710766 19 H 1.079587 2.448165 4.765547 1.801870 3.969263 16 17 18 19 16 O 0.000000 17 S 1.407117 0.000000 18 H 4.606428 3.502407 0.000000 19 H 3.678043 3.235708 3.732999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5162755 0.6644082 0.5744247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7860678840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= -0.000012 0.000000 -0.000005 Rot= 1.000000 -0.000003 0.000007 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130186961437E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153744 -0.000000335 0.000132625 2 6 0.000169930 0.000011772 0.000125019 3 6 0.000073789 0.000020249 -0.000027043 4 6 0.000032490 0.000026087 -0.000044547 5 6 -0.000016781 0.000009705 -0.000086119 6 6 0.000043113 -0.000002397 -0.000001865 7 1 0.000005005 0.000000759 -0.000011583 8 1 0.000018613 -0.000000961 0.000019965 9 1 0.000020908 0.000001123 0.000018958 10 6 0.000026442 0.000012448 -0.000155662 11 6 0.000054212 0.000051123 -0.000014768 12 1 -0.000008404 0.000000978 -0.000015440 13 1 0.000001065 -0.000000860 -0.000002466 14 1 0.000008228 0.000005609 0.000001145 15 8 -0.000225158 -0.000062290 0.000150749 16 8 -0.000085668 0.000040093 -0.000085803 17 16 -0.000269671 -0.000118441 0.000023072 18 1 -0.000004205 0.000000572 -0.000024431 19 1 0.000002348 0.000004766 -0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269671 RMS 0.000074968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000007 Magnitude of corrector gradient = 0.0005661138 Magnitude of analytic gradient = 0.0005659992 Magnitude of difference = 0.0000010180 Angle between gradients (degrees)= 0.1024 Pt 12 Step number 2 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000562 at pt 509 Maximum DWI gradient std dev = 0.743417776 at pt 851 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 = 0.79339 NET REACTION COORDINATE UP TO THIS POINT = 9.54545 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041280 0.121943 -0.635638 2 6 0 2.346915 1.218268 -0.275209 3 6 0 1.074018 1.128516 0.461653 4 6 0 0.668929 -0.216992 0.948875 5 6 0 1.444513 -1.367446 0.454004 6 6 0 2.559239 -1.210032 -0.285888 7 1 0 0.599105 3.206089 0.292571 8 1 0 3.973393 0.186320 -1.195019 9 1 0 2.690384 2.221462 -0.529838 10 6 0 0.317639 2.223990 0.644521 11 6 0 -0.351381 -0.403782 1.804949 12 1 0 1.072457 -2.356654 0.722240 13 1 0 3.135669 -2.060899 -0.646998 14 1 0 -0.928420 0.403513 2.232620 15 8 0 -2.410797 0.992518 -0.447529 16 8 0 -1.898127 -1.444286 -1.296223 17 16 0 -2.302989 -0.412017 -0.429890 18 1 0 -0.649344 2.215500 1.132537 19 1 0 -0.642051 -1.374693 2.176726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346841 0.000000 3 C 2.467257 1.473529 0.000000 4 C 2.872908 2.524676 1.487237 0.000000 5 C 2.440341 2.834078 2.523321 1.473082 0.000000 6 C 1.459057 2.437589 2.869409 2.466584 1.347157 7 H 4.041998 2.707148 2.137859 3.486129 4.653815 8 H 1.088984 2.134571 3.469678 3.959598 3.395393 9 H 2.131267 1.090506 2.188658 3.495558 3.924334 10 C 3.670916 2.444451 1.343731 2.484839 3.768892 11 C 4.212244 3.773448 2.486794 1.344912 2.445186 12 H 3.444349 3.924184 3.494899 2.189144 1.090371 13 H 2.184911 3.393125 3.956246 3.468661 2.133797 14 H 4.905578 4.204860 2.769785 2.141157 3.454067 15 O 5.524349 4.766182 3.604032 3.591319 4.609296 16 O 5.223714 5.113907 4.306169 3.624430 3.773916 17 S 5.374817 4.929845 3.817365 3.281970 3.967101 18 H 4.596752 3.457425 2.145133 2.772831 4.205014 19 H 4.869931 4.655035 3.486032 2.136951 2.705840 6 7 8 9 10 6 C 0.000000 7 H 4.866094 0.000000 8 H 2.185440 4.766314 0.000000 9 H 3.442653 2.453426 2.496072 0.000000 10 C 4.205108 1.080560 4.571710 2.647460 0.000000 11 C 3.673329 4.027639 5.296385 4.647093 2.949469 12 H 2.131099 5.599356 4.307902 5.014432 4.643069 13 H 1.089333 5.920989 2.460102 4.307043 5.288628 14 H 4.594581 3.735177 5.985285 4.902229 2.718245 15 O 5.438623 3.808826 6.478162 5.247774 3.186450 16 O 4.576436 5.512388 6.094576 5.922794 4.704503 17 S 4.929385 4.694123 6.351094 5.646147 3.869184 18 H 4.903183 1.801509 5.559207 3.730591 1.083184 19 H 4.042256 5.106277 5.925178 5.600262 4.027303 11 12 13 14 15 11 C 0.000000 12 H 2.648261 0.000000 13 H 4.573576 2.493817 0.000000 14 H 1.080556 3.728710 5.557188 0.000000 15 O 3.356264 4.971758 6.334543 3.118905 0.000000 16 O 3.618335 3.705534 5.112808 4.099686 2.630804 17 S 2.967044 4.062346 5.687262 3.105397 1.408777 18 H 2.720580 4.902809 5.981693 2.138074 2.663646 19 H 1.079525 2.453430 4.766074 1.801984 3.952071 16 17 18 19 16 O 0.000000 17 S 1.407134 0.000000 18 H 4.566439 3.475567 0.000000 19 H 3.693772 3.237269 3.738966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5317019 0.6547231 0.5657236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3342985042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= 0.001209 0.000254 -0.000601 Rot= 1.000000 0.000166 0.000247 0.000098 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131327676719E-01 A.U. after 15 cycles NFock= 14 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.83D-08 Max=6.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058719 -0.000247898 0.000197083 2 6 -0.000170723 0.000078009 0.000277291 3 6 0.000007425 0.000505739 -0.000128239 4 6 0.000045267 0.000012262 -0.000061540 5 6 0.000218020 0.000024598 -0.000218858 6 6 -0.000052397 0.000222305 0.000076163 7 1 -0.000013911 -0.000035317 0.000001069 8 1 -0.000190098 -0.000073779 0.000154174 9 1 -0.000115327 -0.000179040 0.000108927 10 6 0.000183331 -0.000463335 -0.000205057 11 6 0.000063678 0.000054285 -0.000053460 12 1 0.000083634 0.000194162 -0.000083795 13 1 -0.000000342 0.000048597 0.000000303 14 1 0.000027058 -0.000017941 -0.000015332 15 8 -0.000127132 -0.000328585 0.000152056 16 8 -0.000154277 0.000248305 0.000062189 17 16 -0.000199155 0.000008239 -0.000068780 18 1 0.000332857 -0.000062410 -0.000188866 19 1 0.000003374 0.000011804 -0.000005330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505739 RMS 0.000165396 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= -0.0000088588 Current lowest Hessian eigenvalue = 0.0000003121 Pt 13 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000848 at pt 178 Maximum DWI gradient std dev = 0.483754991 at pt 543 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.040653 0.121879 -0.635138 2 6 0 2.346451 1.218212 -0.274426 3 6 0 1.073825 1.128589 0.461663 4 6 0 0.668700 -0.216923 0.948790 5 6 0 1.444030 -1.367207 0.453267 6 6 0 2.558606 -1.209828 -0.286425 7 1 0 0.599209 3.205940 0.292019 8 1 0 3.972659 0.186021 -1.193899 9 1 0 2.689863 2.221236 -0.528162 10 6 0 0.317786 2.223820 0.643871 11 6 0 -0.351260 -0.403716 1.805201 12 1 0 1.071856 -2.356146 0.720760 13 1 0 3.134921 -2.060491 -0.648113 14 1 0 -0.927937 0.403577 2.233223 15 8 0 -2.410077 0.992279 -0.447793 16 8 0 -1.897745 -1.444353 -1.295677 17 16 0 -2.302612 -0.411998 -0.429828 18 1 0 -0.648822 2.215069 1.131189 19 1 0 -0.641980 -1.374626 2.176913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.466749 1.472901 0.000000 4 C 2.872242 2.524029 1.487220 0.000000 5 C 2.439509 2.833423 2.523117 1.473035 0.000000 6 C 1.458566 2.437321 2.869217 2.466448 1.346920 7 H 4.041249 2.706432 2.137621 3.485996 4.653321 8 H 1.088560 2.134338 3.468798 3.958488 3.394059 9 H 2.131148 1.090124 2.187513 3.494440 3.923292 10 C 3.669880 2.443358 1.343252 2.484622 3.768320 11 C 4.211481 3.772684 2.486749 1.344860 2.445221 12 H 3.443143 3.923139 3.494355 2.188792 1.089985 13 H 2.184444 3.392819 3.956002 3.468586 2.133727 14 H 4.904748 4.203992 2.769678 2.141037 3.454005 15 O 5.522966 4.765046 3.603229 3.590471 4.607952 16 O 5.222755 5.113258 4.305636 3.623652 3.772562 17 S 5.373793 4.929048 3.816869 3.281362 3.966057 18 H 4.594951 3.455595 2.143878 2.771952 4.203844 19 H 4.869183 4.654309 3.485994 2.136924 2.706003 6 7 8 9 10 6 C 0.000000 7 H 4.865474 0.000000 8 H 2.184364 4.765293 0.000000 9 H 3.442073 2.452177 2.496171 0.000000 10 C 4.204363 1.080536 4.570352 2.645830 0.000000 11 C 3.673151 4.027745 5.295155 4.645793 2.949621 12 H 2.130468 5.598573 4.306181 5.013001 4.642266 13 H 1.089304 5.920217 2.458964 4.306466 5.287797 14 H 4.594311 3.735463 5.984007 4.900777 2.718668 15 O 5.437199 3.808336 6.476576 5.246540 3.185854 16 O 4.575223 5.511877 6.093449 5.922143 4.703820 17 S 4.928341 4.693730 6.349839 5.645210 3.868702 18 H 4.901749 1.801004 5.557081 3.728311 1.082537 19 H 4.042147 5.106365 5.923925 5.599003 4.027429 11 12 13 14 15 11 C 0.000000 12 H 2.648255 0.000000 13 H 4.573523 2.493484 0.000000 14 H 1.080501 3.728645 5.557027 0.000000 15 O 3.356116 4.970042 6.332972 3.119480 0.000000 16 O 3.618008 3.703500 5.111428 4.099818 2.630317 17 S 2.967019 4.060862 5.686118 3.105919 1.408497 18 H 2.720454 4.901550 5.980220 2.138664 2.662784 19 H 1.079515 2.453772 4.766148 1.801929 3.951896 16 17 18 19 16 O 0.000000 17 S 1.406900 0.000000 18 H 4.565179 3.474662 0.000000 19 H 3.693330 3.237198 3.738916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5321109 0.6549986 0.5659274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.3737647738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_exo_opt_TS_irc.chk" B after Tr= -0.000015 -0.000001 -0.000011 Rot= 1.000000 0.000000 0.000006 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131344233660E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145446 0.000005593 0.000138460 2 6 0.000144220 0.000010740 0.000118054 3 6 0.000050508 0.000008606 -0.000041339 4 6 0.000024413 0.000012946 -0.000052250 5 6 -0.000004453 0.000005442 -0.000080593 6 6 0.000056163 0.000002818 0.000009978 7 1 0.000001151 -0.000000911 -0.000014468 8 1 0.000017815 0.000000078 0.000020998 9 1 0.000017279 0.000001021 0.000018028 10 6 -0.000007151 -0.000008007 -0.000183357 11 6 0.000042126 0.000029514 -0.000029472 12 1 -0.000006096 0.000000653 -0.000014638 13 1 0.000003500 0.000000209 -0.000000624 14 1 0.000006268 0.000003371 -0.000000662 15 8 -0.000158764 -0.000043248 0.000167740 16 8 -0.000088888 0.000053289 -0.000073035 17 16 -0.000238874 -0.000082901 0.000047292 18 1 -0.000006850 -0.000002030 -0.000027380 19 1 0.000002186 0.000002818 -0.000002730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238874 RMS 0.000068861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC