Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8772. 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 21-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 integral=grid=ultrafine --------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.625 0.39157 0. C -0.62497 1.85139 -0.00003 C 0.52063 2.53504 0.58644 C 1.57188 1.84545 1.09156 C 1.57191 0.39747 1.09147 C 0.52065 -0.2921 0.58635 C -1.76622 -0.29179 -0.34549 C -1.76614 2.53466 -0.3456 H 0.50284 3.62479 0.58639 H 2.43863 2.35328 1.51338 H 2.43872 -0.11037 1.51315 H 0.50292 -1.38185 0.58615 H -1.88258 -1.34413 -0.11284 H -2.45852 2.2138 -1.11815 S -3.09193 1.1216 1.01558 O -4.40673 1.1214 0.46426 O -2.70338 1.12133 2.38547 H -2.45864 0.02897 -1.11801 H -1.88251 3.58701 -0.11302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625000 0.391566 0.000000 2 6 0 -0.624970 1.851390 -0.000033 3 6 0 0.520632 2.535039 0.586444 4 6 0 1.571881 1.845451 1.091557 5 6 0 1.571910 0.397473 1.091470 6 6 0 0.520655 -0.292102 0.586352 7 6 0 -1.766216 -0.291791 -0.345494 8 6 0 -1.766143 2.534661 -0.345596 9 1 0 0.502839 3.624786 0.586391 10 1 0 2.438630 2.353280 1.513383 11 1 0 2.438723 -0.110371 1.513150 12 1 0 0.502923 -1.381850 0.586153 13 1 0 -1.882582 -1.344128 -0.112844 14 1 0 -2.458517 2.213800 -1.118149 15 16 0 -3.091928 1.121601 1.015580 16 8 0 -4.406734 1.121402 0.464256 17 8 0 -2.703381 1.121329 2.385472 18 1 0 -2.458644 0.028973 -1.118014 19 1 0 -1.882507 3.587009 -0.113023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459824 0.000000 3 C 2.500173 1.457304 0.000000 4 C 2.851589 2.453112 1.354915 0.000000 5 C 2.453111 2.851584 2.435041 1.447977 0.000000 6 C 1.457304 2.500172 2.827141 2.435044 1.354915 7 C 1.374306 2.452552 3.753552 4.216137 3.699059 8 C 2.452448 1.374245 2.469421 3.699030 4.216080 9 H 3.474131 2.181921 1.089892 2.136370 3.437086 10 H 3.940112 3.453689 2.137983 1.089533 2.180458 11 H 3.453688 3.940107 3.396476 2.180457 1.089534 12 H 2.181923 3.474132 3.916929 3.437088 2.136368 13 H 2.146365 3.435935 4.616533 4.853588 4.051798 14 H 2.816483 2.177939 3.447341 4.611137 4.942246 15 S 2.765880 2.765853 3.902890 4.720259 4.720329 16 O 3.879395 3.879457 5.127595 6.054881 6.054887 17 O 3.246952 3.247062 3.953395 4.525089 4.525099 18 H 2.178000 2.816638 4.249898 4.942361 4.611180 19 H 3.435833 2.146284 2.714953 4.051769 4.853548 6 7 8 9 10 6 C 0.000000 7 C 2.469436 0.000000 8 C 3.753473 2.826452 0.000000 9 H 3.916928 4.621320 2.684260 0.000000 10 H 3.396478 5.304013 4.600959 2.494660 0.000000 11 H 2.137982 4.600976 5.303964 4.307890 2.463651 12 H 1.089892 2.684247 4.621241 5.006635 4.307890 13 H 2.714993 1.084011 3.887510 5.556012 5.915093 14 H 4.249745 2.711874 1.085897 3.696752 5.561157 15 S 3.903018 2.368062 2.367962 4.401419 5.687875 16 O 5.127579 3.102442 3.102561 5.512328 7.034004 17 O 3.953357 3.214555 3.214755 4.447902 5.358966 18 H 3.447343 1.085880 2.711948 4.960368 6.025774 19 H 4.616471 3.887500 1.084005 2.486058 4.779070 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 4.779090 2.486092 0.000000 14 H 6.025650 4.960188 3.741816 0.000000 15 S 5.688008 4.401662 2.969122 2.479295 0.000000 16 O 7.034041 5.512337 3.575364 2.737314 1.425718 17 O 5.359036 4.447903 3.604688 3.678152 1.423928 18 H 5.561173 3.696686 1.796558 2.184827 2.479337 19 H 5.915072 5.555958 4.931137 1.796599 2.968953 16 17 18 19 16 O 0.000000 17 O 2.567583 0.000000 18 H 2.737158 3.677982 0.000000 19 H 3.575499 3.604981 3.741866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053378 0.7010809 0.6545951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7097142113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174913341E-02 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78219 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51226 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948726 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125542 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172198 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412692 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834111 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824287 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659593 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672886 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824286 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834124 Mulliken charges: 1 1 C 0.051274 2 C 0.051130 3 C -0.172142 4 C -0.125542 5 C -0.125494 6 C -0.172198 7 C -0.412692 8 C -0.412573 9 H 0.155481 10 H 0.150229 11 H 0.150225 12 H 0.155490 13 H 0.165889 14 H 0.175713 15 S 1.340407 16 O -0.672886 17 O -0.643901 18 H 0.175714 19 H 0.165876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051274 2 C 0.051130 3 C -0.016661 4 C 0.024687 5 C 0.024731 6 C -0.016708 7 C -0.071089 8 C -0.070984 15 S 1.340407 16 O -0.672886 17 O -0.643901 APT charges: 1 1 C 0.051274 2 C 0.051130 3 C -0.172142 4 C -0.125542 5 C -0.125494 6 C -0.172198 7 C -0.412692 8 C -0.412573 9 H 0.155481 10 H 0.150229 11 H 0.150225 12 H 0.155490 13 H 0.165889 14 H 0.175713 15 S 1.340407 16 O -0.672886 17 O -0.643901 18 H 0.175714 19 H 0.165876 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051274 2 C 0.051130 3 C -0.016661 4 C 0.024687 5 C 0.024731 6 C -0.016708 7 C -0.071089 8 C -0.070984 15 S 1.340407 16 O -0.672886 17 O -0.643901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= 0.0015 Z= -1.9521 Tot= 3.7681 N-N= 3.377097142113D+02 E-N=-6.035182537000D+02 KE=-3.434122957166D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.065 0.001 83.337 27.276 -0.001 56.609 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016427 -0.000031133 -0.000012601 2 6 0.000026839 -0.000017823 0.000008934 3 6 0.000007941 0.000001137 0.000005862 4 6 -0.000005124 0.000006663 0.000000641 5 6 -0.000003627 -0.000006419 -0.000000127 6 6 0.000007181 -0.000000288 0.000004392 7 6 0.000017444 0.000012223 0.000009872 8 6 -0.000034276 0.000029072 -0.000011213 9 1 0.000001581 -0.000000032 -0.000001369 10 1 0.000000429 0.000000643 -0.000001706 11 1 -0.000000358 -0.000000600 0.000000000 12 1 0.000000164 0.000000100 0.000000747 13 1 0.000001984 0.000002737 -0.000001492 14 1 0.000001333 -0.000000901 0.000001717 15 16 -0.000002479 -0.000016981 -0.000002876 16 8 -0.000001120 0.000004782 0.000003326 17 8 0.000002517 0.000005612 -0.000000352 18 1 0.000000644 0.000005995 -0.000000256 19 1 -0.000004647 0.000005212 -0.000003497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034276 RMS 0.000010268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701762 -0.727103 -0.663358 2 6 0 0.701791 0.727124 -0.663391 3 6 0 1.844042 1.412892 -0.080173 4 6 0 2.896899 0.722796 0.426006 5 6 0 2.896927 -0.722809 0.425920 6 6 0 1.844064 -1.412891 -0.080264 7 6 0 -0.453910 -1.404569 -0.998127 8 6 0 -0.453839 1.404503 -0.998224 9 1 0 1.826528 2.502507 -0.080077 10 1 0 3.762802 1.232218 0.847576 11 1 0 3.762894 -1.232246 0.847344 12 1 0 1.826608 -2.502507 -0.080313 13 1 0 -0.572171 -2.455260 -0.758189 14 1 0 -1.125649 1.095299 -1.794382 15 16 0 -1.759061 0.000128 0.341425 16 8 0 -3.080112 -0.000063 -0.199297 17 8 0 -1.379810 -0.000135 1.716146 18 1 0 -1.125771 -1.095465 -1.794257 19 1 0 -0.572094 2.455207 -0.758367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454227 0.000000 3 C 2.494892 1.454359 0.000000 4 C 2.847376 2.450572 1.356819 0.000000 5 C 2.450571 2.847372 2.434321 1.445605 0.000000 6 C 1.454359 2.494893 2.825784 2.434324 1.356819 7 C 1.380799 2.447816 3.749841 4.216842 3.704162 8 C 2.447711 1.380737 2.474499 3.704132 4.216785 9 H 3.469249 2.181117 1.089755 2.137565 3.435760 10 H 3.935966 3.450787 2.138925 1.089504 2.179372 11 H 3.450785 3.935963 3.396916 2.179372 1.089505 12 H 2.181119 3.469252 3.915438 3.435762 2.137564 13 H 2.149052 3.429217 4.610899 4.851474 4.054398 14 H 2.817764 2.180419 3.443609 4.609747 4.941293 15 S 2.755739 2.755716 3.893070 4.712469 4.712536 16 O 3.878983 3.879042 5.124248 6.052948 6.052954 17 O 3.243989 3.244097 3.951788 4.525188 4.525199 18 H 2.180481 2.817920 4.248497 4.941408 4.609789 19 H 3.429115 2.148970 2.717366 4.054367 4.851436 6 7 8 9 10 6 C 0.000000 7 C 2.474515 0.000000 8 C 3.749763 2.809072 0.000000 9 H 3.915437 4.616107 2.692337 0.000000 10 H 3.396917 5.304707 4.606161 2.494660 0.000000 11 H 2.138924 4.606179 5.304658 4.307900 2.464464 12 H 1.089755 2.692325 4.616029 5.005013 4.307899 13 H 2.717408 1.084209 3.869029 5.549147 5.913371 14 H 4.248343 2.708246 1.086648 3.692482 5.558384 15 S 3.893193 2.339015 2.338917 4.392722 5.680246 16 O 5.124233 3.083456 3.083569 5.509281 7.031353 17 O 3.951751 3.193275 3.193468 4.446373 5.359063 18 H 3.443610 1.086630 2.708321 4.959827 6.024577 19 H 4.610838 3.869021 1.084202 2.493130 4.781848 11 12 13 14 15 11 H 0.000000 12 H 2.494656 0.000000 13 H 4.781870 2.493169 0.000000 14 H 6.024453 4.959644 3.739853 0.000000 15 S 5.680376 4.392956 2.940542 2.482394 0.000000 16 O 7.031390 5.509291 3.553888 2.750280 1.427430 17 O 5.359134 4.446375 3.578024 3.686242 1.426075 18 H 5.558399 3.692413 1.796928 2.190765 2.482442 19 H 5.913352 5.549095 4.910467 1.796969 2.940382 16 17 18 19 16 O 0.000000 17 O 2.561240 0.000000 18 H 2.750137 3.686084 0.000000 19 H 3.554021 3.578313 3.739907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207938 0.7029342 0.6560480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0005942676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 2.503024 -2.119268 -1.256986 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369933490578E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.61D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001031888 0.000941591 0.000625831 2 6 0.001074793 -0.000990111 0.000647509 3 6 -0.000515241 -0.000138275 -0.000487553 4 6 0.000226008 -0.000520659 -0.000002276 5 6 0.000227427 0.000520972 -0.000002897 6 6 -0.000516125 0.000139284 -0.000488905 7 6 -0.003537829 0.002017130 0.002784252 8 6 -0.003589859 -0.001975446 0.002764352 9 1 -0.000016632 -0.000016673 -0.000016950 10 1 -0.000014541 0.000005282 -0.000006205 11 1 -0.000015346 -0.000005237 -0.000004463 12 1 -0.000018092 0.000016756 -0.000014790 13 1 -0.000219461 0.000205593 0.000293038 14 1 0.000364811 0.000211341 -0.000126220 15 16 0.005027551 -0.000020224 -0.005398748 16 8 0.000665174 0.000005756 0.000510964 17 8 -0.000312774 0.000006780 -0.001239707 18 1 0.000364304 -0.000206309 -0.000128285 19 1 -0.000226054 -0.000197551 0.000291053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398748 RMS 0.001407117 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004815 at pt 43 Maximum DWI gradient std dev = 0.054994727 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704736 -0.723808 -0.661116 2 6 0 0.704756 0.723801 -0.661131 3 6 0 1.842579 1.412137 -0.081878 4 6 0 2.897511 0.721181 0.425840 5 6 0 2.897539 -0.721195 0.425762 6 6 0 1.842607 -1.412147 -0.081963 7 6 0 -0.467025 -1.395707 -0.985923 8 6 0 -0.466981 1.395696 -0.986025 9 1 0 1.825575 2.501586 -0.081066 10 1 0 3.762157 1.232671 0.847370 11 1 0 3.762229 -1.232695 0.847193 12 1 0 1.825642 -2.501597 -0.081240 13 1 0 -0.584070 -2.445673 -0.741597 14 1 0 -1.114834 1.100712 -1.807439 15 16 0 -1.751117 0.000097 0.332897 16 8 0 -3.078118 -0.000044 -0.197680 17 8 0 -1.380827 -0.000111 1.712386 18 1 0 -1.114924 -1.100791 -1.807318 19 1 0 -0.584029 2.445681 -0.741784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447609 0.000000 3 C 2.488466 1.450510 0.000000 4 C 2.842135 2.447384 1.359442 0.000000 5 C 2.447386 2.842121 2.433464 1.442377 0.000000 6 C 1.450510 2.488456 2.824284 2.433470 1.359441 7 C 1.389235 2.443538 3.746405 4.218341 3.710541 8 C 2.443519 1.389233 2.480286 3.710545 4.218338 9 H 3.463510 2.180189 1.089582 2.139122 3.433992 10 H 3.930796 3.447060 2.140209 1.089459 2.177822 11 H 3.447060 3.930783 3.397553 2.177821 1.089460 12 H 2.180188 3.463502 3.913770 3.433996 2.139122 13 H 2.152283 3.422443 4.605057 4.849050 4.056866 14 H 2.820242 2.183344 3.438144 4.607656 4.940210 15 S 2.746509 2.746480 3.883367 4.705140 4.705198 16 O 3.879252 3.879289 5.120637 6.051206 6.051217 17 O 3.241424 3.241495 3.950212 4.525444 4.525460 18 H 2.183359 2.820305 4.247207 4.940265 4.607668 19 H 3.422438 2.152288 2.718844 4.056892 4.849082 6 7 8 9 10 6 C 0.000000 7 C 2.480285 0.000000 8 C 3.746399 2.791403 0.000000 9 H 3.913770 4.611255 2.701436 0.000000 10 H 3.397557 5.306158 4.612324 2.494493 0.000000 11 H 2.140206 4.612318 5.306161 4.307801 2.465365 12 H 1.089582 2.701437 4.611252 5.003182 4.307802 13 H 2.718834 1.084354 3.850918 5.542388 5.911406 14 H 4.247138 2.706779 1.086945 3.686301 5.554320 15 S 3.883477 2.310075 2.310034 4.384237 5.672751 16 O 5.120641 3.063823 3.063922 5.506174 7.028591 17 O 3.950198 3.172317 3.172509 4.444769 5.358945 18 H 3.438136 1.086940 2.706806 4.960201 6.023150 19 H 4.605080 3.850917 1.084354 2.499172 4.783946 11 12 13 14 15 11 H 0.000000 12 H 2.494488 0.000000 13 H 4.783920 2.499182 0.000000 14 H 6.023089 4.960119 3.740932 0.000000 15 S 5.672852 4.384425 2.915189 2.489427 0.000000 16 O 7.028623 5.506195 3.535141 2.767214 1.429142 17 O 5.358997 4.444769 3.554944 3.697530 1.428322 18 H 5.554318 3.686262 1.796183 2.201503 2.489421 19 H 5.911451 5.542417 4.891355 1.796195 2.915119 16 17 18 19 16 O 0.000000 17 O 2.555220 0.000000 18 H 2.767076 3.697366 0.000000 19 H 3.535266 3.555241 3.740946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360581 0.7046395 0.6574577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2746012365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000056 0.000002 0.000045 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263428050863E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-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 0.002110360 0.001977044 0.001448390 2 6 0.002109932 -0.001978578 0.001450704 3 6 -0.001057684 -0.000385817 -0.001121338 4 6 0.000484535 -0.001130544 -0.000036487 5 6 0.000484394 0.001130112 -0.000034155 6 6 -0.001057312 0.000385033 -0.001119794 7 6 -0.008003483 0.004970909 0.006704012 8 6 -0.008006540 -0.004964146 0.006705280 9 1 -0.000045773 -0.000042719 -0.000039555 10 1 -0.000035938 0.000017629 -0.000004277 11 1 -0.000036106 -0.000017569 -0.000003694 12 1 -0.000045935 0.000042662 -0.000039091 13 1 -0.000537221 0.000453999 0.000725901 14 1 0.000713994 0.000392663 -0.000448054 15 16 0.011923862 -0.000017112 -0.012774651 16 8 0.001567843 0.000005286 0.001181147 17 8 -0.000746178 0.000006658 -0.002871757 18 1 0.000714415 -0.000392017 -0.000448672 19 1 -0.000537164 -0.000453496 0.000726091 ------------------------------------------------------------------- Cartesian Forces: Max 0.012774651 RMS 0.003293364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005568 at pt 69 Maximum DWI gradient std dev = 0.025436025 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708142 -0.720448 -0.658623 2 6 0 0.708159 0.720441 -0.658635 3 6 0 1.840933 1.411405 -0.083782 4 6 0 2.898272 0.719302 0.425734 5 6 0 2.898299 -0.719317 0.425659 6 6 0 1.840962 -1.411416 -0.083866 7 6 0 -0.480567 -1.386937 -0.973963 8 6 0 -0.480525 1.386934 -0.974062 9 1 0 1.824631 2.500676 -0.081853 10 1 0 3.761403 1.233136 0.847373 11 1 0 3.761472 -1.233160 0.847205 12 1 0 1.824696 -2.500688 -0.082019 13 1 0 -0.594968 -2.436636 -0.726517 14 1 0 -1.102752 1.107491 -1.820709 15 16 0 -1.743351 0.000088 0.324574 16 8 0 -3.076081 -0.000038 -0.196168 17 8 0 -1.381781 -0.000104 1.708703 18 1 0 -1.102834 -1.107562 -1.820597 19 1 0 -0.594924 2.436653 -0.726701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440888 0.000000 3 C 2.481623 1.446051 0.000000 4 C 2.836438 2.443860 1.362563 0.000000 5 C 2.443862 2.836426 2.432597 1.438619 0.000000 6 C 1.446052 2.481615 2.822820 2.432602 1.362563 7 C 1.398812 2.439988 3.743328 4.220420 3.717713 8 C 2.439977 1.398813 2.486436 3.717718 4.220423 9 H 3.457579 2.179088 1.089395 2.140944 3.432009 10 H 3.925165 3.442850 2.141736 1.089403 2.175974 11 H 3.442850 3.925153 3.398371 2.175973 1.089404 12 H 2.179087 3.457573 3.912127 3.432013 2.140944 13 H 2.155923 3.416121 4.599363 4.846684 4.059508 14 H 2.823321 2.186235 3.431408 4.604931 4.938807 15 S 2.737821 2.737793 3.873715 4.698102 4.698157 16 O 3.879845 3.879876 5.116819 6.049554 6.049566 17 O 3.238967 3.239031 3.948576 4.525749 4.525766 18 H 2.186247 2.823375 4.245879 4.938855 4.604940 19 H 3.416123 2.155931 2.719904 4.059533 4.846719 6 7 8 9 10 6 C 0.000000 7 C 2.486437 0.000000 8 C 3.743329 2.773872 0.000000 9 H 3.912126 4.606879 2.711125 0.000000 10 H 3.398375 5.308140 4.619007 2.494234 0.000000 11 H 2.141734 4.619003 5.308149 4.307671 2.466296 12 H 1.089395 2.711132 4.606885 5.001364 4.307673 13 H 2.719896 1.084520 3.833284 5.535982 5.909511 14 H 4.245818 2.706708 1.087229 3.678879 5.549275 15 S 3.873818 2.281372 2.281343 4.375914 5.665337 16 O 5.116827 3.043871 3.043965 5.503055 7.025730 17 O 3.948567 3.151538 3.151724 4.443093 5.358648 18 H 3.431399 1.087225 2.706733 4.961115 6.021440 19 H 4.599392 3.833283 1.084520 2.504830 4.785785 11 12 13 14 15 11 H 0.000000 12 H 2.494231 0.000000 13 H 4.785762 2.504845 0.000000 14 H 6.021386 4.961043 3.743787 0.000000 15 S 5.665432 4.376089 2.891573 2.497789 0.000000 16 O 7.025763 5.503080 3.517698 2.785639 1.430853 17 O 5.358699 4.443096 3.533561 3.709633 1.430576 18 H 5.549271 3.678843 1.794820 2.215054 2.497781 19 H 5.909559 5.536019 4.873289 1.794830 2.891524 16 17 18 19 16 O 0.000000 17 O 2.549350 0.000000 18 H 2.785513 3.709479 0.000000 19 H 3.517822 3.533853 3.743801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511795 0.7062726 0.6588226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5389244355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000010 0.000000 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606890440224E-03 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003436984 0.003030231 0.002539735 2 6 0.003434875 -0.003029722 0.002541263 3 6 -0.001729365 -0.000671696 -0.001966066 4 6 0.000843124 -0.001956189 -0.000063750 5 6 0.000842773 0.001955789 -0.000061415 6 6 -0.001729444 0.000671256 -0.001964534 7 6 -0.013401216 0.008535876 0.011345465 8 6 -0.013402265 -0.008530675 0.011348706 9 1 -0.000077594 -0.000073230 -0.000057817 10 1 -0.000066501 0.000036141 0.000006758 11 1 -0.000066669 -0.000036114 0.000007292 12 1 -0.000077783 0.000073196 -0.000057409 13 1 -0.000860291 0.000736286 0.001165515 14 1 0.001154213 0.000664758 -0.000858882 15 16 0.019862819 -0.000019051 -0.021304315 16 8 0.002717239 0.000005884 0.001882729 17 8 -0.001175678 0.000007526 -0.004809464 18 1 0.001154812 -0.000664466 -0.000859521 19 1 -0.000860033 -0.000735802 0.001165709 ------------------------------------------------------------------- Cartesian Forces: Max 0.021304315 RMS 0.005517316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003318 at pt 70 Maximum DWI gradient std dev = 0.010982128 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711678 -0.717341 -0.655930 2 6 0 0.711693 0.717335 -0.655941 3 6 0 1.839188 1.410708 -0.085838 4 6 0 2.899138 0.717262 0.425654 5 6 0 2.899165 -0.717277 0.425582 6 6 0 1.839216 -1.410719 -0.085920 7 6 0 -0.494326 -1.378131 -0.962105 8 6 0 -0.494285 1.378132 -0.962201 9 1 0 1.823729 2.499801 -0.082503 10 1 0 3.760565 1.233633 0.847526 11 1 0 3.760632 -1.233657 0.847363 12 1 0 1.823792 -2.499813 -0.082665 13 1 0 -0.605303 -2.427886 -0.712414 14 1 0 -1.089943 1.115215 -1.833430 15 16 0 -1.735696 0.000081 0.316353 16 8 0 -3.073947 -0.000034 -0.194756 17 8 0 -1.382650 -0.000099 1.704976 18 1 0 -1.090019 -1.115283 -1.833326 19 1 0 -0.605256 2.427908 -0.712596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434676 0.000000 3 C 2.474849 1.441190 0.000000 4 C 2.830706 2.440239 1.366011 0.000000 5 C 2.440240 2.830695 2.431752 1.434538 0.000000 6 C 1.441190 2.474842 2.821427 2.431757 1.366012 7 C 1.408840 2.437046 3.740421 4.222812 3.725344 8 C 2.437039 1.408841 2.492824 3.725348 4.222817 9 H 3.451881 2.177761 1.089208 2.142937 3.429913 10 H 3.919489 3.438400 2.143411 1.089344 2.173958 11 H 3.438400 3.919479 3.399335 2.173958 1.089345 12 H 2.177760 3.451876 3.910553 3.429917 2.142937 13 H 2.159535 3.410291 4.593793 4.844405 4.062329 14 H 2.826765 2.188763 3.423624 4.601586 4.937017 15 S 2.729407 2.729381 3.864119 4.691266 4.691319 16 O 3.880485 3.880513 5.112822 6.047906 6.047919 17 O 3.236437 3.236497 3.946850 4.526034 4.526051 18 H 2.188773 2.826817 4.244361 4.937063 4.601594 19 H 3.410296 2.159543 2.720814 4.062353 4.844441 6 7 8 9 10 6 C 0.000000 7 C 2.492826 0.000000 8 C 3.740426 2.756263 0.000000 9 H 3.910553 4.602764 2.721250 0.000000 10 H 3.399338 5.310383 4.625985 2.493886 0.000000 11 H 2.143410 4.625982 5.310394 4.307546 2.467290 12 H 1.089209 2.721260 4.602774 4.999615 4.307548 13 H 2.720809 1.084734 3.815822 5.529836 5.907702 14 H 4.244303 2.707533 1.087646 3.670464 5.543372 15 S 3.864217 2.252759 2.252737 4.367744 5.657974 16 O 5.112832 3.023643 3.023734 5.499910 7.022737 17 O 3.946844 3.130721 3.130902 4.441334 5.358169 18 H 3.423614 1.087642 2.707559 4.962272 6.019347 19 H 4.593825 3.815822 1.084734 2.510409 4.787553 11 12 13 14 15 11 H 0.000000 12 H 2.493884 0.000000 13 H 4.787533 2.510430 0.000000 14 H 6.019296 4.962202 3.747681 0.000000 15 S 5.658065 4.367910 2.869002 2.506409 0.000000 16 O 7.022770 5.499936 3.500948 2.804515 1.432532 17 O 5.358220 4.441340 3.513146 3.721548 1.432800 18 H 5.543367 3.670426 1.792852 2.230498 2.506403 19 H 5.907750 5.529876 4.855795 1.792862 2.868968 16 17 18 19 16 O 0.000000 17 O 2.543514 0.000000 18 H 2.804400 3.721404 0.000000 19 H 3.501071 3.513434 3.747698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663005 0.7078770 0.6601581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8006625363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246889216453E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004657253 0.003724569 0.003773567 2 6 0.004655155 -0.003723894 0.003775376 3 6 -0.002409591 -0.000908637 -0.002888121 4 6 0.001250247 -0.002832422 -0.000105164 5 6 0.001249747 0.002832047 -0.000102848 6 6 -0.002409976 0.000908437 -0.002886605 7 6 -0.018862122 0.012203215 0.016056179 8 6 -0.018863384 -0.012197741 0.016060279 9 1 -0.000104302 -0.000098924 -0.000068944 10 1 -0.000100988 0.000058346 0.000024569 11 1 -0.000101178 -0.000058335 0.000025096 12 1 -0.000104531 0.000098903 -0.000068518 13 1 -0.001176156 0.001012813 0.001578912 14 1 0.001601634 0.000977007 -0.001203573 15 16 0.027750342 -0.000021216 -0.029890035 16 8 0.004038737 0.000006539 0.002487701 17 8 -0.001497313 0.000008437 -0.006942590 18 1 0.001602302 -0.000976870 -0.001204326 19 1 -0.001175877 -0.001012274 0.001579046 ------------------------------------------------------------------- Cartesian Forces: Max 0.029890035 RMS 0.007757312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002986 at pt 13 Maximum DWI gradient std dev = 0.007487245 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715058 -0.714707 -0.653075 2 6 0 0.715072 0.714701 -0.653085 3 6 0 1.837430 1.410064 -0.087989 4 6 0 2.900068 0.715164 0.425562 5 6 0 2.900095 -0.715180 0.425491 6 6 0 1.837459 -1.410076 -0.088070 7 6 0 -0.508120 -1.369186 -0.950210 8 6 0 -0.508081 1.369191 -0.950304 9 1 0 1.822888 2.498989 -0.083055 10 1 0 3.759666 1.234174 0.847785 11 1 0 3.759732 -1.234198 0.847626 12 1 0 1.822949 -2.499001 -0.083213 13 1 0 -0.615493 -2.419203 -0.698739 14 1 0 -1.076905 1.123526 -1.844971 15 16 0 -1.728081 0.000076 0.308130 16 8 0 -3.071663 -0.000031 -0.193435 17 8 0 -1.383424 -0.000095 1.701089 18 1 0 -1.076976 -1.123594 -1.844873 19 1 0 -0.615444 2.419229 -0.698921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429408 0.000000 3 C 2.468541 1.436159 0.000000 4 C 2.825289 2.436737 1.369606 0.000000 5 C 2.436738 2.825280 2.430962 1.430344 0.000000 6 C 1.436159 2.468536 2.820140 2.430967 1.369606 7 C 1.418730 2.434557 3.737548 4.225283 3.733123 8 C 2.434552 1.418731 2.499336 3.733127 4.225289 9 H 3.446745 2.176206 1.089032 2.145003 3.427808 10 H 3.914123 3.433950 2.145134 1.089290 2.171906 11 H 3.433950 3.914114 3.400403 2.171905 1.089290 12 H 2.176205 3.446741 3.909095 3.427812 2.145004 13 H 2.162812 3.404973 4.588370 4.842260 4.065335 14 H 2.830343 2.190642 3.415032 4.597651 4.934811 15 S 2.720984 2.720959 3.854588 4.684539 4.684589 16 O 3.880887 3.880912 5.108687 6.046175 6.046189 17 O 3.233634 3.233690 3.945029 4.526242 4.526260 18 H 2.190652 2.830393 4.242621 4.934854 4.597657 19 H 3.404981 2.162820 2.721809 4.065357 4.842296 6 7 8 9 10 6 C 0.000000 7 C 2.499340 0.000000 8 C 3.737556 2.738377 0.000000 9 H 3.909095 4.598731 2.731662 0.000000 10 H 3.400406 5.312652 4.633035 2.493456 0.000000 11 H 2.145132 4.633033 5.312665 4.307460 2.468372 12 H 1.089032 2.731675 4.598744 4.997989 4.307462 13 H 2.721806 1.085036 3.798256 5.523891 5.906007 14 H 4.242564 2.708823 1.088275 3.661290 5.536749 15 S 3.854682 2.224095 2.224080 4.359698 5.650627 16 O 5.108699 3.003172 3.003260 5.496718 7.019577 17 O 3.945025 3.109655 3.109832 4.439484 5.357511 18 H 3.415020 1.088271 2.708851 4.963499 6.016858 19 H 4.588404 3.798257 1.085035 2.516171 4.789388 11 12 13 14 15 11 H 0.000000 12 H 2.493455 0.000000 13 H 4.789371 2.516195 0.000000 14 H 6.016809 4.963430 3.752022 0.000000 15 S 5.650714 4.359856 2.846848 2.514362 0.000000 16 O 7.019610 5.496746 3.484321 2.822944 1.434148 17 O 5.357561 4.439492 3.492989 3.732428 1.434965 18 H 5.536743 3.661250 1.790305 2.247119 2.514358 19 H 5.906056 5.523934 4.838432 1.790315 2.846825 16 17 18 19 16 O 0.000000 17 O 2.537592 0.000000 18 H 2.822839 3.732293 0.000000 19 H 3.484444 3.493275 3.752042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815777 0.7094953 0.6614807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0666086039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651922747915E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.81D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-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 0.005339927 0.003810624 0.004954768 2 6 0.005337853 -0.003809896 0.004956865 3 6 -0.002925070 -0.001034126 -0.003704918 4 6 0.001613834 -0.003531038 -0.000191437 5 6 0.001613217 0.003530672 -0.000189139 6 6 -0.002925671 0.001034083 -0.003703442 7 6 -0.023435126 0.015516279 0.020255708 8 6 -0.023436700 -0.015510522 0.020260491 9 1 -0.000119021 -0.000112761 -0.000074583 10 1 -0.000132590 0.000081152 0.000043059 11 1 -0.000132795 -0.000081158 0.000043591 12 1 -0.000119282 0.000112753 -0.000074133 13 1 -0.001471432 0.001260475 0.001947292 14 1 0.001951600 0.001255720 -0.001364957 15 16 0.034590572 -0.000022970 -0.037532801 16 8 0.005414914 0.000007085 0.002911674 17 8 -0.001645387 0.000009207 -0.009119675 18 1 0.001952317 -0.001255689 -0.001365761 19 1 -0.001471160 -0.001259890 0.001947398 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532801 RMS 0.009707361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005115 at pt 27 Maximum DWI gradient std dev = 0.005917819 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718076 -0.712632 -0.650083 2 6 0 0.718089 0.712626 -0.650091 3 6 0 1.835734 1.409494 -0.090184 4 6 0 2.901024 0.713100 0.425425 5 6 0 2.901050 -0.713116 0.425355 6 6 0 1.835762 -1.409505 -0.090264 7 6 0 -0.521810 -1.360052 -0.938186 8 6 0 -0.521772 1.360060 -0.938277 9 1 0 1.822130 2.498262 -0.083544 10 1 0 3.758729 1.234764 0.848109 11 1 0 3.758793 -1.234788 0.847953 12 1 0 1.822190 -2.498275 -0.083700 13 1 0 -0.625838 -2.410437 -0.685083 14 1 0 -1.064091 1.132120 -1.854868 15 16 0 -1.720462 0.000071 0.299830 16 8 0 -3.069194 -0.000028 -0.192199 17 8 0 -1.384094 -0.000091 1.696956 18 1 0 -1.064157 -1.132189 -1.854776 19 1 0 -0.625788 2.410468 -0.685264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425257 0.000000 3 C 2.462938 1.431171 0.000000 4 C 2.820406 2.433504 1.373193 0.000000 5 C 2.433504 2.820398 2.430258 1.426216 0.000000 6 C 1.431172 2.462933 2.818999 2.430262 1.373193 7 C 1.428102 2.432353 3.734636 4.227670 3.740821 8 C 2.432351 1.428102 2.505901 3.740824 4.227678 9 H 3.442346 2.174484 1.088874 2.147059 3.425784 10 H 3.909284 3.429683 2.146820 1.089244 2.169924 11 H 3.429683 3.909276 3.401542 2.169923 1.089245 12 H 2.174483 3.442342 3.907797 3.425787 2.147060 13 H 2.165612 3.400131 4.583134 4.840296 4.068527 14 H 2.833855 2.191718 3.405882 4.593196 4.932206 15 S 2.712332 2.712308 3.845141 4.677853 4.677901 16 O 3.880835 3.880857 5.104457 6.044296 6.044310 17 O 3.230391 3.230444 3.943106 4.526330 4.526349 18 H 2.191727 2.833903 4.240673 4.932248 4.593200 19 H 3.400141 2.165620 2.723078 4.068548 4.840334 6 7 8 9 10 6 C 0.000000 7 C 2.505906 0.000000 8 C 3.734646 2.720112 0.000000 9 H 3.907797 4.594678 2.742253 0.000000 10 H 3.401545 5.314785 4.639996 2.492954 0.000000 11 H 2.146818 4.639995 5.314799 4.307437 2.469552 12 H 1.088874 2.742268 4.594693 4.996537 4.307439 13 H 2.723077 1.085445 3.780422 5.518127 5.904456 14 H 4.240617 2.710221 1.089131 3.651603 5.529576 15 S 3.845231 2.195309 2.195299 4.351769 5.643280 16 O 5.104469 2.982503 2.982589 5.493480 7.016230 17 O 3.943105 3.088203 3.088375 4.437547 5.356681 18 H 3.405868 1.089128 2.710251 4.964685 6.014007 19 H 4.583170 3.780423 1.085445 2.522316 4.791398 11 12 13 14 15 11 H 0.000000 12 H 2.492952 0.000000 13 H 4.791383 2.522344 0.000000 14 H 6.013960 4.964617 3.756352 0.000000 15 S 5.643363 4.351919 2.824678 2.520929 0.000000 16 O 7.016264 5.493509 3.467419 2.840188 1.435678 17 O 5.356731 4.437557 3.472583 3.741625 1.437047 18 H 5.529569 3.651561 1.787239 2.264309 2.520927 19 H 5.904506 5.518172 4.820905 1.787248 2.824665 16 17 18 19 16 O 0.000000 17 O 2.531495 0.000000 18 H 2.840092 3.741497 0.000000 19 H 3.467541 3.472865 3.756374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971300 0.7111577 0.6628020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3416723078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113580744541E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338279 0.003364133 0.005967626 2 6 0.005336252 -0.003363366 0.005969920 3 6 -0.003194192 -0.001029989 -0.004307883 4 6 0.001875456 -0.003933229 -0.000337317 5 6 0.001874731 0.003932870 -0.000335047 6 6 -0.003194951 0.001030053 -0.004306467 7 6 -0.026665030 0.018203441 0.023647174 8 6 -0.026666924 -0.018197602 0.023652516 9 1 -0.000119876 -0.000113030 -0.000077985 10 1 -0.000156563 0.000101713 0.000057063 11 1 -0.000156775 -0.000101738 0.000057603 12 1 -0.000120158 0.000113040 -0.000077520 13 1 -0.001733961 0.001466209 0.002262831 14 1 0.002147279 0.001457124 -0.001319382 15 16 0.039893029 -0.000024083 -0.043717063 16 8 0.006736673 0.000007454 0.003130431 17 8 -0.001607566 0.000009766 -0.011209290 18 1 0.002148020 -0.001457157 -0.001320170 19 1 -0.001733725 -0.001465609 0.002262960 ------------------------------------------------------------------- Cartesian Forces: Max 0.043717063 RMS 0.011220035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004698131 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46553 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720617 -0.711099 -0.646962 2 6 0 0.720629 0.711094 -0.646969 3 6 0 1.834142 1.409014 -0.092385 4 6 0 2.901979 0.711133 0.425217 5 6 0 2.902005 -0.711149 0.425148 6 6 0 1.834170 -1.409025 -0.092465 7 6 0 -0.535300 -1.350735 -0.925989 8 6 0 -0.535262 1.350746 -0.926077 9 1 0 1.821478 2.497643 -0.084004 10 1 0 3.757777 1.235397 0.848459 11 1 0 3.757841 -1.235421 0.848307 12 1 0 1.821535 -2.497655 -0.084157 13 1 0 -0.636502 -2.401522 -0.671192 14 1 0 -1.051873 1.140774 -1.862844 15 16 0 -1.712821 0.000066 0.291414 16 8 0 -3.066522 -0.000025 -0.191048 17 8 0 -1.384649 -0.000087 1.692520 18 1 0 -1.051935 -1.140843 -1.862756 19 1 0 -0.636450 2.401556 -0.671372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422193 0.000000 3 C 2.458124 1.426383 0.000000 4 C 2.816141 2.430611 1.376672 0.000000 5 C 2.430612 2.816134 2.429663 1.422281 0.000000 6 C 1.426383 2.458120 2.818040 2.429667 1.376672 7 C 1.436773 2.430298 3.731671 4.229887 3.748294 8 C 2.430297 1.436774 2.512472 3.748296 4.229896 9 H 3.438727 2.172684 1.088734 2.149048 3.423904 10 H 3.905058 3.425707 2.148419 1.089210 2.168082 11 H 3.425707 3.905051 3.402728 2.168081 1.089211 12 H 2.172683 3.438724 3.906698 3.423907 2.149049 13 H 2.167922 3.395698 4.578131 4.838551 4.071898 14 H 2.837168 2.191971 3.396404 4.588328 4.929267 15 S 2.703317 2.703294 3.835802 4.671177 4.671223 16 O 3.880194 3.880215 5.100160 6.042229 6.042243 17 O 3.226586 3.226636 3.941075 4.526264 4.526283 18 H 2.191980 2.837215 4.238564 4.929307 4.588331 19 H 3.395710 2.167930 2.724737 4.071918 4.838589 6 7 8 9 10 6 C 0.000000 7 C 2.512478 0.000000 8 C 3.731683 2.701481 0.000000 9 H 3.906698 4.590572 2.752941 0.000000 10 H 3.402731 5.316696 4.646770 2.492390 0.000000 11 H 2.148418 4.646771 5.316712 4.307490 2.470819 12 H 1.088734 2.752958 4.590590 4.995298 4.307492 13 H 2.724737 1.085963 3.762277 5.512556 5.903068 14 H 4.238509 2.711487 1.090187 3.641635 5.522033 15 S 3.835889 2.166400 2.166394 4.343972 5.635937 16 O 5.100174 2.961695 2.961778 5.490205 7.012696 17 O 3.941075 3.066306 3.066474 4.435532 5.355689 18 H 3.396389 1.090183 2.711518 4.965787 6.010869 19 H 4.578169 3.762280 1.085963 2.528961 4.793647 11 12 13 14 15 11 H 0.000000 12 H 2.492389 0.000000 13 H 4.793633 2.528992 0.000000 14 H 6.010822 4.965719 3.760376 0.000000 15 S 5.636017 4.344115 2.802267 2.525647 0.000000 16 O 7.012730 5.490235 3.450032 2.855720 1.437107 17 O 5.355739 4.435543 3.451630 3.748722 1.439026 18 H 5.522024 3.641591 1.783738 2.281616 2.525647 19 H 5.903119 5.512602 4.803078 1.783747 2.802264 16 17 18 19 16 O 0.000000 17 O 2.525179 0.000000 18 H 2.855631 3.748601 0.000000 19 H 3.450153 3.451910 3.760400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130260 0.7128820 0.6641277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6286586043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167668439431E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004760688 0.002625521 0.006790607 2 6 0.004758735 -0.002624668 0.006792986 3 6 -0.003234769 -0.000913042 -0.004677084 4 6 0.002022260 -0.004041058 -0.000539923 5 6 0.002021489 0.004040673 -0.000537681 6 6 -0.003235651 0.000913227 -0.004675725 7 6 -0.028555334 0.020161583 0.026176308 8 6 -0.028557524 -0.020155913 0.026182136 9 1 -0.000108942 -0.000101938 -0.000082118 10 1 -0.000171380 0.000118016 0.000063627 11 1 -0.000171618 -0.000118043 0.000064160 12 1 -0.000109236 0.000101938 -0.000081649 13 1 -0.001953890 0.001623193 0.002524277 14 1 0.002184339 0.001573405 -0.001109611 15 16 0.043594483 -0.000024677 -0.048336670 16 8 0.007926888 0.000007681 0.003152986 17 8 -0.001401884 0.000010148 -0.013120690 18 1 0.002185054 -0.001573430 -0.001110364 19 1 -0.001953706 -0.001622617 0.002524426 ------------------------------------------------------------------- Cartesian Forces: Max 0.048336670 RMS 0.012283253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003791385 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70980 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722628 -0.710042 -0.643705 2 6 0 0.722639 0.710037 -0.643711 3 6 0 1.832676 1.408638 -0.094566 4 6 0 2.902916 0.709300 0.424919 5 6 0 2.902941 -0.709316 0.424851 6 6 0 1.832703 -1.408649 -0.094645 7 6 0 -0.548525 -1.341275 -0.913602 8 6 0 -0.548488 1.341289 -0.913687 9 1 0 1.820946 2.497143 -0.084465 10 1 0 3.756830 1.236065 0.848800 11 1 0 3.756892 -1.236089 0.848651 12 1 0 1.821001 -2.497155 -0.084616 13 1 0 -0.647552 -2.392446 -0.656910 14 1 0 -1.040540 1.149337 -1.868776 15 16 0 -1.705159 0.000062 0.282869 16 8 0 -3.063641 -0.000023 -0.189993 17 8 0 -1.385073 -0.000084 1.687750 18 1 0 -1.040599 -1.149406 -1.868692 19 1 0 -0.647499 2.392483 -0.657089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420079 0.000000 3 C 2.454091 1.421895 0.000000 4 C 2.812497 2.428081 1.379982 0.000000 5 C 2.428081 2.812491 2.429195 1.418615 0.000000 6 C 1.421895 2.454088 2.817287 2.429199 1.379983 7 C 1.444690 2.428288 3.728667 4.231895 3.755456 8 C 2.428289 1.444691 2.519016 3.755458 4.231906 9 H 3.435853 2.170894 1.088615 2.150934 3.422206 10 H 3.901447 3.422077 2.149905 1.089187 2.166418 11 H 3.422077 3.901441 3.403946 2.166417 1.089187 12 H 2.170893 3.435850 3.905823 3.422209 2.150935 13 H 2.169805 3.391608 4.573401 4.837045 4.075431 14 H 2.840221 2.191477 3.386803 4.583178 4.926090 15 S 2.693870 2.693848 3.826593 4.664498 4.664543 16 O 3.878893 3.878912 5.095817 6.039955 6.039969 17 O 3.222132 3.222179 3.938916 4.526016 4.526035 18 H 2.191485 2.840267 4.236369 4.926129 4.583179 19 H 3.391621 2.169812 2.726839 4.075450 4.837084 6 7 8 9 10 6 C 0.000000 7 C 2.519023 0.000000 8 C 3.728681 2.682565 0.000000 9 H 3.905823 4.586427 2.763661 0.000000 10 H 3.403948 5.318348 4.653300 2.491777 0.000000 11 H 2.149904 4.653302 5.318366 4.307623 2.472154 12 H 1.088615 2.763681 4.586447 4.994298 4.307625 13 H 2.726841 1.086581 3.743865 5.507200 5.901850 14 H 4.236315 2.712488 1.091401 3.631590 5.514301 15 S 3.826676 2.137412 2.137411 4.336330 5.628615 16 O 5.095832 2.940812 2.940891 5.486908 7.008982 17 O 3.938918 3.043952 3.044115 4.433446 5.354538 18 H 3.386786 1.091398 2.712521 4.966812 6.007543 19 H 4.573440 3.743868 1.086580 2.536153 4.796157 11 12 13 14 15 11 H 0.000000 12 H 2.491776 0.000000 13 H 4.796144 2.536186 0.000000 14 H 6.007498 4.966745 3.763946 0.000000 15 S 5.628692 4.336467 2.779535 2.528266 0.000000 16 O 7.009016 5.486939 3.432082 2.869194 1.438427 17 O 5.354587 4.433459 3.429981 3.753499 1.440883 18 H 5.514290 3.631544 1.779903 2.298743 2.528267 19 H 5.901902 5.507248 4.784930 1.779910 2.779540 16 17 18 19 16 O 0.000000 17 O 2.518633 0.000000 18 H 2.869113 3.753384 0.000000 19 H 3.432201 3.430257 3.763973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292971 0.7146775 0.6654598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9289036913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225429077749E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003807582 0.001820245 0.007449042 2 6 0.003805735 -0.001819314 0.007451423 3 6 -0.003109573 -0.000715782 -0.004840569 4 6 0.002065884 -0.003915513 -0.000788262 5 6 0.002065046 0.003915122 -0.000786068 6 6 -0.003110561 0.000716043 -0.004839278 7 6 -0.029309914 0.021379253 0.027900467 8 6 -0.029312387 -0.021373967 0.027906677 9 1 -0.000089970 -0.000083025 -0.000089011 10 1 -0.000177207 0.000129044 0.000061640 11 1 -0.000177447 -0.000129085 0.000062170 12 1 -0.000090271 0.000083040 -0.000088548 13 1 -0.002123998 0.001729117 0.002733025 14 1 0.002087821 0.001617166 -0.000798355 15 16 0.045822486 -0.000024683 -0.051470676 16 8 0.008936883 0.000007750 0.002996905 17 8 -0.001054714 0.000010338 -0.014794794 18 1 0.002088497 -0.001617171 -0.000799036 19 1 -0.002123892 -0.001728579 0.002733248 ------------------------------------------------------------------- Cartesian Forces: Max 0.051470676 RMS 0.012941696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003170300 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724097 -0.709374 -0.640296 2 6 0 0.724108 0.709370 -0.640301 3 6 0 1.831340 1.408372 -0.096709 4 6 0 2.903822 0.707622 0.424513 5 6 0 2.903847 -0.707638 0.424446 6 6 0 1.831366 -1.408383 -0.096787 7 6 0 -0.561444 -1.331737 -0.901022 8 6 0 -0.561408 1.331753 -0.901105 9 1 0 1.820540 2.496769 -0.084959 10 1 0 3.755905 1.236754 0.849097 11 1 0 3.755965 -1.236778 0.848951 12 1 0 1.820594 -2.496781 -0.085106 13 1 0 -0.658996 -2.383235 -0.642131 14 1 0 -1.030305 1.157730 -1.872659 15 16 0 -1.697486 0.000058 0.274197 16 8 0 -3.060552 -0.000020 -0.189051 17 8 0 -1.385349 -0.000080 1.682626 18 1 0 -1.030360 -1.157799 -1.872579 19 1 0 -0.658943 2.383274 -0.642308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418743 0.000000 3 C 2.450779 1.417766 0.000000 4 C 2.809430 2.425899 1.383091 0.000000 5 C 2.425899 2.809424 2.428862 1.415260 0.000000 6 C 1.417766 2.450776 2.816755 2.428866 1.383091 7 C 1.451871 2.426260 3.725659 4.233686 3.762261 8 C 2.426262 1.451872 2.525503 3.762263 4.233698 9 H 3.433648 2.169186 1.088514 2.152698 3.420712 10 H 3.898405 3.418806 2.151267 1.089173 2.164946 11 H 3.418806 3.898400 3.405183 2.164946 1.089174 12 H 2.169185 3.433646 3.905185 3.420715 2.152699 13 H 2.171350 3.387798 4.568975 4.835782 4.079100 14 H 2.843013 2.190364 3.377252 4.577876 4.922788 15 S 2.683963 2.683942 3.817530 4.657819 4.657862 16 O 3.876902 3.876920 5.091434 6.037464 6.037479 17 O 3.216959 3.217004 3.936605 4.525559 4.525579 18 H 2.190371 2.843059 4.234179 4.922826 4.577877 19 H 3.387813 2.171357 2.729399 4.079119 4.835822 6 7 8 9 10 6 C 0.000000 7 C 2.525512 0.000000 8 C 3.725674 2.663491 0.000000 9 H 3.905185 4.582278 2.774353 0.000000 10 H 3.405186 5.319734 4.659552 2.491131 0.000000 11 H 2.151267 4.659554 5.319752 4.307834 2.473533 12 H 1.088514 2.774374 4.582299 4.993550 4.307836 13 H 2.729403 1.087285 3.725282 5.502088 5.900799 14 H 4.234125 2.713182 1.092733 3.621631 5.506542 15 S 3.817609 2.108415 2.108416 4.328864 5.621335 16 O 5.091450 2.919917 2.919993 5.483598 7.005101 17 O 3.936608 3.021153 3.021311 4.431291 5.353225 18 H 3.377234 1.092730 2.713217 4.967805 6.004143 19 H 4.569015 3.725285 1.087284 2.543885 4.798924 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 4.798913 2.543921 0.000000 14 H 6.004099 4.967738 3.767028 0.000000 15 S 5.621409 4.328995 2.756484 2.528700 0.000000 16 O 7.005135 5.483630 3.413571 2.880420 1.439634 17 O 5.353275 4.431305 3.407566 3.755879 1.442602 18 H 5.506530 3.621584 1.775840 2.315529 2.528702 19 H 5.900851 5.502138 4.766509 1.775847 2.756497 16 17 18 19 16 O 0.000000 17 O 2.511867 0.000000 18 H 2.880346 3.755770 0.000000 19 H 3.413687 3.407839 3.767057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459510 0.7165489 0.6667979 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2428187517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285134504982E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002665875 0.001090926 0.007977420 2 6 0.002664150 -0.001089910 0.007979742 3 6 -0.002884690 -0.000472631 -0.004839927 4 6 0.002025276 -0.003628861 -0.001069960 5 6 0.002024386 0.003628462 -0.001067821 6 6 -0.002885769 0.000472966 -0.004838701 7 6 -0.029160121 0.021884704 0.028904037 8 6 -0.029162856 -0.021879983 0.028910547 9 1 -0.000066778 -0.000059757 -0.000099810 10 1 -0.000175172 0.000134464 0.000050898 11 1 -0.000175419 -0.000134514 0.000051417 12 1 -0.000067081 0.000059779 -0.000099363 13 1 -0.002239913 0.001784318 0.002891617 14 1 0.001892881 0.001608200 -0.000442203 15 16 0.046746149 -0.000024231 -0.053244729 16 8 0.009737276 0.000007697 0.002679389 17 8 -0.000591791 0.000010376 -0.016191669 18 1 0.001893497 -0.001608161 -0.000442814 19 1 -0.002239899 -0.001783844 0.002891932 ------------------------------------------------------------------- Cartesian Forces: Max 0.053244729 RMS 0.013248693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002670053 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19833 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725033 -0.709009 -0.636709 2 6 0 0.725043 0.709005 -0.636713 3 6 0 1.830127 1.408219 -0.098804 4 6 0 2.904687 0.706109 0.423981 5 6 0 2.904712 -0.706125 0.423915 6 6 0 1.830153 -1.408230 -0.098882 7 6 0 -0.574031 -1.322198 -0.888252 8 6 0 -0.573996 1.322216 -0.888332 9 1 0 1.820260 2.496523 -0.085516 10 1 0 3.755014 1.237452 0.849313 11 1 0 3.755074 -1.237477 0.849170 12 1 0 1.820312 -2.496535 -0.085661 13 1 0 -0.670805 -2.373932 -0.626773 14 1 0 -1.021304 1.165934 -1.874562 15 16 0 -1.689821 0.000054 0.265406 16 8 0 -3.057262 -0.000018 -0.188245 17 8 0 -1.385456 -0.000077 1.677133 18 1 0 -1.021357 -1.166002 -1.874485 19 1 0 -0.670752 2.373974 -0.626949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448107 1.414021 0.000000 4 C 2.806869 2.424032 1.385981 0.000000 5 C 2.424032 2.806864 2.428667 1.412234 0.000000 6 C 1.414022 2.448105 2.816449 2.428670 1.385982 7 C 1.458369 2.424180 3.722684 4.235264 3.768684 8 C 2.424184 1.458369 2.531908 3.768686 4.235277 9 H 3.432022 2.167611 1.088430 2.154333 3.419432 10 H 3.895864 3.415883 2.152505 1.089169 2.163671 11 H 3.415883 3.895860 3.406432 2.163670 1.089169 12 H 2.167611 3.432020 3.904788 3.419434 2.154335 13 H 2.172656 3.384227 4.564875 4.834758 4.082873 14 H 2.845590 2.188785 3.367889 4.572543 4.919472 15 S 2.673593 2.673573 3.808623 4.651147 4.651188 16 O 3.874215 3.874231 5.087013 6.034755 6.034771 17 O 3.211014 3.211056 3.934110 4.524866 4.524886 18 H 2.188792 2.845636 4.232093 4.919509 4.572542 19 H 3.384243 2.172662 2.732401 4.082891 4.834798 6 7 8 9 10 6 C 0.000000 7 C 2.531918 0.000000 8 C 3.722700 2.644413 0.000000 9 H 3.904788 4.578170 2.784955 0.000000 10 H 3.406435 5.320862 4.665504 2.490470 0.000000 11 H 2.152505 4.665507 5.320882 4.308120 2.474929 12 H 1.088430 2.784977 4.578193 4.993058 4.308121 13 H 2.732406 1.088064 3.706655 5.497245 5.899899 14 H 4.232040 2.713606 1.094147 3.611875 5.498893 15 S 3.808699 2.079487 2.079492 4.321593 5.614119 16 O 5.087030 2.899070 2.899143 5.480281 7.001069 17 O 3.934115 2.997935 2.998088 4.429058 5.351747 18 H 3.367870 1.094144 2.713642 4.968831 6.000782 19 H 4.564915 3.706659 1.088062 2.552119 4.801921 11 12 13 14 15 11 H 0.000000 12 H 2.490469 0.000000 13 H 4.801910 2.552156 0.000000 14 H 6.000740 4.968765 3.769679 0.000000 15 S 5.614191 4.321717 2.733165 2.526985 0.000000 16 O 7.001103 5.480315 3.394548 2.889330 1.440727 17 O 5.351796 4.429074 3.384361 3.755892 1.444165 18 H 5.498880 3.611826 1.771656 2.331936 2.526987 19 H 5.899953 5.497295 4.747907 1.771662 2.733184 16 17 18 19 16 O 0.000000 17 O 2.504909 0.000000 18 H 2.889262 3.755787 0.000000 19 H 3.394662 3.384629 3.769709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629789 0.7184987 0.6681403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5702522390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345330435287E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001475100 0.000502596 0.008403437 2 6 0.001473500 -0.000501501 0.008405664 3 6 -0.002612674 -0.000213292 -0.004714017 4 6 0.001918995 -0.003244033 -0.001373863 5 6 0.001918051 0.003243634 -0.001371780 6 6 -0.002613831 0.000213690 -0.004712850 7 6 -0.028299998 0.021719995 0.029264441 8 6 -0.028302970 -0.021715986 0.029271181 9 1 -0.000042541 -0.000034973 -0.000114951 10 1 -0.000166620 0.000134439 0.000031592 11 1 -0.000166869 -0.000134496 0.000032097 12 1 -0.000042842 0.000035003 -0.000114528 13 1 -0.002299726 0.001790645 0.003003016 14 1 0.001634664 0.001566403 -0.000084023 15 16 0.046518183 -0.000023390 -0.053778125 16 8 0.010310558 0.000007541 0.002215988 17 8 -0.000036381 0.000010286 -0.017282150 18 1 0.001635212 -0.001566311 -0.000084567 19 1 -0.002299813 -0.001790251 0.003003437 ------------------------------------------------------------------- Cartesian Forces: Max 0.053778125 RMS 0.013249511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002284002 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44260 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725455 -0.708872 -0.632908 2 6 0 0.725464 0.708869 -0.632911 3 6 0 1.829025 1.408179 -0.100848 4 6 0 2.905505 0.704761 0.423305 5 6 0 2.905529 -0.704778 0.423240 6 6 0 1.829050 -1.408189 -0.100925 7 6 0 -0.586267 -1.312745 -0.875294 8 6 0 -0.586234 1.312765 -0.875371 9 1 0 1.820100 2.496402 -0.086171 10 1 0 3.754172 1.238145 0.849409 11 1 0 3.754230 -1.238170 0.849268 12 1 0 1.820151 -2.496414 -0.086315 13 1 0 -0.682932 -2.364598 -0.610755 14 1 0 -1.013613 1.173989 -1.874598 15 16 0 -1.682182 0.000050 0.256509 16 8 0 -3.053778 -0.000015 -0.187605 17 8 0 -1.385366 -0.000074 1.671262 18 1 0 -1.013663 -1.174057 -1.874524 19 1 0 -0.682880 2.364642 -0.610928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.445988 1.410663 0.000000 4 C 2.804739 2.422434 1.388648 0.000000 5 C 2.422435 2.804735 2.428604 1.409539 0.000000 6 C 1.410664 2.445986 2.816368 2.428607 1.388648 7 C 1.464250 2.422047 3.719788 4.236645 3.774713 8 C 2.422051 1.464250 2.538201 3.774714 4.236659 9 H 3.430882 2.166201 1.088359 2.155841 3.418364 10 H 3.893747 3.413279 2.153623 1.089173 2.162583 11 H 3.413280 3.893743 3.407682 2.162582 1.089174 12 H 2.166202 3.430881 3.904630 3.418366 2.155842 13 H 2.173815 3.380867 4.561115 4.833955 4.086710 14 H 2.848037 2.186896 3.358813 4.567277 4.916249 15 S 2.662772 2.662753 3.799882 4.644492 4.644532 16 O 3.870837 3.870851 5.082549 6.031830 6.031846 17 O 3.204241 3.204281 3.931394 4.523910 4.523931 18 H 2.186901 2.848082 4.230217 4.916284 4.567276 19 H 3.380884 2.173821 2.735812 4.086728 4.833996 6 7 8 9 10 6 C 0.000000 7 C 2.538211 0.000000 8 C 3.719806 2.625510 0.000000 9 H 3.904630 4.574158 2.795403 0.000000 10 H 3.407685 5.321753 4.671141 2.489810 0.000000 11 H 2.153622 4.671144 5.321773 4.308473 2.476316 12 H 1.088359 2.795426 4.574182 4.992817 4.308474 13 H 2.735817 1.088907 3.688138 5.492693 5.899129 14 H 4.230165 2.713868 1.095613 3.602385 5.491457 15 S 3.799954 2.050717 2.050725 4.314532 5.606992 16 O 5.082566 2.878331 2.878400 5.476959 6.996901 17 O 3.931401 2.974325 2.974473 4.426734 5.350092 18 H 3.358793 1.095611 2.713905 4.969979 5.997564 19 H 4.561156 3.688143 1.088906 2.560788 4.805102 11 12 13 14 15 11 H 0.000000 12 H 2.489810 0.000000 13 H 4.805092 2.560827 0.000000 14 H 5.997523 4.969913 3.772034 0.000000 15 S 5.607061 4.314650 2.709651 2.523239 0.000000 16 O 6.996935 5.476993 3.375088 2.895946 1.441705 17 O 5.350141 4.426752 3.360355 3.753631 1.445553 18 H 5.491444 3.602336 1.767451 2.348045 2.523242 19 H 5.899183 5.492745 4.729239 1.767456 2.709676 16 17 18 19 16 O 0.000000 17 O 2.497796 0.000000 18 H 2.895883 3.753531 0.000000 19 H 3.375198 3.360618 3.772065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803606 0.7205291 0.6694845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9107119121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404772593002E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328884 0.000068792 0.008744485 2 6 0.000327406 -0.000067632 0.008746602 3 6 -0.002330511 0.000039265 -0.004494218 4 6 0.001763510 -0.002810145 -0.001690241 5 6 0.001762515 0.002809752 -0.001688217 6 6 -0.002331736 -0.000038810 -0.004493103 7 6 -0.026875897 0.020929973 0.029043275 8 6 -0.026879081 -0.020926784 0.029050180 9 1 -0.000019556 -0.000010766 -0.000134316 10 1 -0.000152740 0.000129456 0.000004040 11 1 -0.000152990 -0.000129519 0.000004528 12 1 -0.000019853 0.000010804 -0.000133923 13 1 -0.002303352 0.001750705 0.003070149 14 1 0.001344318 0.001509082 0.000246764 15 16 0.045261452 -0.000022235 -0.053171185 16 8 0.010646119 0.000007308 0.001621189 17 8 0.000590255 0.000010092 -0.018042969 18 1 0.001344799 -0.001508937 0.000246273 19 1 -0.002303542 -0.001750402 0.003070686 ------------------------------------------------------------------- Cartesian Forces: Max 0.053171185 RMS 0.012979084 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= -0.0000945409 Current lowest Hessian eigenvalue = 0.0004007457 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001994160 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68687 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725384 -0.708900 -0.628849 2 6 0 0.725392 0.708897 -0.628851 3 6 0 1.828015 1.408248 -0.102839 4 6 0 2.906269 0.703574 0.422462 5 6 0 2.906293 -0.703591 0.422397 6 6 0 1.828040 -1.408259 -0.102916 7 6 0 -0.598137 -1.303481 -0.862147 8 6 0 -0.598105 1.303502 -0.862221 9 1 0 1.820052 2.496404 -0.086964 10 1 0 3.753390 1.238822 0.849336 11 1 0 3.753447 -1.238847 0.849197 12 1 0 1.820102 -2.496415 -0.087105 13 1 0 -0.695315 -2.355298 -0.593975 14 1 0 -1.007254 1.181992 -1.872899 15 16 0 -1.674595 0.000047 0.247523 16 8 0 -3.050109 -0.000013 -0.187169 17 8 0 -1.385050 -0.000070 1.665001 18 1 0 -1.007302 -1.182059 -1.872828 19 1 0 -0.695265 2.355343 -0.594145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417797 0.000000 3 C 2.444340 1.407678 0.000000 4 C 2.802962 2.421055 1.391092 0.000000 5 C 2.421055 2.802958 2.428666 1.407165 0.000000 6 C 1.407678 2.444338 2.816507 2.428669 1.391093 7 C 1.469579 2.419881 3.717020 4.237847 3.780337 8 C 2.419886 1.469579 2.544345 3.780339 4.237861 9 H 3.430147 2.164971 1.088300 2.157225 3.417504 10 H 3.891975 3.410957 2.154625 1.089186 2.161670 11 H 3.410957 3.891972 3.408925 2.161669 1.089186 12 H 2.164972 3.430146 3.904703 3.417506 2.157226 13 H 2.174909 3.377709 4.557707 4.833348 4.090566 14 H 2.850469 2.184843 3.350083 4.562152 4.913213 15 S 2.651515 2.651497 3.791314 4.637873 4.637911 16 O 3.866776 3.866788 5.078032 6.028692 6.028708 17 O 3.196579 3.196616 3.928410 4.522658 4.522679 18 H 2.184848 2.850513 4.228661 4.913247 4.562150 19 H 3.377726 2.174915 2.739582 4.090584 4.833389 6 7 8 9 10 6 C 0.000000 7 C 2.544356 0.000000 8 C 3.717038 2.606983 0.000000 9 H 3.904703 4.570303 2.805624 0.000000 10 H 3.408928 5.322430 4.676443 2.489169 0.000000 11 H 2.154625 4.676447 5.322452 4.308887 2.477669 12 H 1.088300 2.805648 4.570328 4.992819 4.308889 13 H 2.739589 1.089807 3.669907 5.488455 5.898459 14 H 4.228609 2.714144 1.097105 3.593175 5.484298 15 S 3.791383 2.022206 2.022216 4.307695 5.599979 16 O 5.078051 2.857761 2.857826 5.473629 6.992615 17 O 3.928418 2.950354 2.950497 4.424301 5.348245 18 H 3.350062 1.097102 2.714182 4.971351 5.994583 19 H 4.557749 3.669912 1.089805 2.569815 4.808408 11 12 13 14 15 11 H 0.000000 12 H 2.489169 0.000000 13 H 4.808398 2.569855 0.000000 14 H 5.994543 4.971286 3.774304 0.000000 15 S 5.600045 4.307807 2.686030 2.517644 0.000000 16 O 6.992649 5.473664 3.355281 2.900359 1.442566 17 O 5.348294 4.424320 3.335537 3.749232 1.446748 18 H 5.484284 3.593125 1.763317 2.364052 2.517646 19 H 5.898514 5.488508 4.710641 1.763321 2.686059 16 17 18 19 16 O 0.000000 17 O 2.490573 0.000000 18 H 2.900301 3.749136 0.000000 19 H 3.355388 3.335793 3.774336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980658 0.7226422 0.6708267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2634686155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462370095249E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000713898 -0.000224381 0.009008402 2 6 -0.000715260 0.000225591 0.009010412 3 6 -0.002061978 0.000268642 -0.004204070 4 6 0.001573415 -0.002363543 -0.002010458 5 6 0.001572385 0.002363156 -0.002008491 6 6 -0.002063255 -0.000268127 -0.004202991 7 6 -0.024994775 0.019559233 0.028287692 8 6 -0.024998127 -0.019556931 0.028294705 9 1 0.000000729 0.000011455 -0.000157334 10 1 -0.000134477 0.000120153 -0.000031431 11 1 -0.000134732 -0.000120218 -0.000030963 12 1 0.000000438 -0.000011414 -0.000156972 13 1 -0.002251843 0.001667553 0.003095496 14 1 0.001047872 0.001450179 0.000531435 15 16 0.043072436 -0.000020826 -0.051507954 16 8 0.010737096 0.000007002 0.000909198 17 8 0.001267817 0.000009807 -0.018453800 18 1 0.001048289 -0.001449983 0.000530982 19 1 -0.002252132 -0.001667348 0.003096141 ------------------------------------------------------------------- Cartesian Forces: Max 0.051507954 RMS 0.012464431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001786085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93113 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724837 -0.709045 -0.624473 2 6 0 0.724844 0.709042 -0.624474 3 6 0 1.827078 1.408424 -0.104779 4 6 0 2.906975 0.702539 0.421421 5 6 0 2.906998 -0.702556 0.421358 6 6 0 1.827103 -1.408434 -0.104855 7 6 0 -0.609620 -1.294526 -0.848810 8 6 0 -0.609590 1.294547 -0.848880 9 1 0 1.820108 2.496523 -0.087937 10 1 0 3.752684 1.239470 0.849033 11 1 0 3.752739 -1.239495 0.848897 12 1 0 1.820156 -2.496534 -0.088077 13 1 0 -0.707888 -2.346111 -0.576305 14 1 0 -1.002207 1.190102 -1.869596 15 16 0 -1.667090 0.000043 0.238463 16 8 0 -3.046264 -0.000010 -0.186986 17 8 0 -1.384466 -0.000067 1.658335 18 1 0 -1.002252 -1.190168 -1.869526 19 1 0 -0.707839 2.346157 -0.576471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418087 0.000000 3 C 2.443091 1.405040 0.000000 4 C 2.801462 2.419842 1.393319 0.000000 5 C 2.419842 2.801459 2.428844 1.405095 0.000000 6 C 1.405040 2.443089 2.816858 2.428847 1.393319 7 C 1.474412 2.417728 3.714434 4.238891 3.785546 8 C 2.417733 1.474412 2.550296 3.785548 4.238906 9 H 3.429746 2.163923 1.088252 2.158496 3.416843 10 H 3.890474 3.408869 2.155518 1.089206 2.160915 11 H 3.408869 3.890471 3.410153 2.160914 1.089206 12 H 2.163923 3.429745 3.905000 3.416846 2.158497 13 H 2.176007 3.374760 4.554659 4.832903 4.094387 14 H 2.853028 2.182763 3.341721 4.557212 4.910449 15 S 2.639844 2.639827 3.782930 4.631311 4.631347 16 O 3.862036 3.862047 5.073451 6.025345 6.025362 17 O 3.187949 3.187984 3.925103 4.521070 4.521092 18 H 2.182767 2.853072 4.227543 4.910482 4.557209 19 H 3.374777 2.176012 2.743655 4.094404 4.832945 6 7 8 9 10 6 C 0.000000 7 C 2.550306 0.000000 8 C 3.714452 2.589073 0.000000 9 H 3.905000 4.566679 2.815531 0.000000 10 H 3.410155 5.322922 4.681386 2.488563 0.000000 11 H 2.155518 4.681390 5.322944 4.309357 2.478965 12 H 1.088252 2.815555 4.566704 4.993058 4.309358 13 H 2.743661 1.090755 3.652171 5.484557 5.897853 14 H 4.227492 2.714683 1.098597 3.584202 5.477441 15 S 3.782996 1.994069 1.994081 4.301104 5.593113 16 O 5.073471 2.837431 2.837492 5.470289 6.988228 17 O 3.925113 2.926054 2.926190 4.421733 5.346188 18 H 3.341699 1.098595 2.714721 4.973074 5.991921 19 H 4.554701 3.652176 1.090753 2.579106 4.811765 11 12 13 14 15 11 H 0.000000 12 H 2.488563 0.000000 13 H 4.811755 2.579147 0.000000 14 H 5.991882 4.973010 3.776774 0.000000 15 S 5.593177 4.301210 2.662396 2.510422 0.000000 16 O 6.988262 5.470325 3.335230 2.902708 1.443304 17 O 5.346236 4.421754 3.309879 3.742849 1.447727 18 H 5.477426 3.584152 1.759340 2.380270 2.510424 19 H 5.897909 5.484610 4.692268 1.759343 2.662429 16 17 18 19 16 O 0.000000 17 O 2.483301 0.000000 18 H 2.902654 3.742758 0.000000 19 H 3.335331 3.310128 3.776806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160519 0.7248416 0.6721621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6275574330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517148467401E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001617840 -0.000402505 0.009195096 2 6 -0.001619098 0.000403738 0.009197000 3 6 -0.001820940 0.000464070 -0.003860506 4 6 0.001362188 -0.001930300 -0.002326496 5 6 0.001361123 0.001929928 -0.002324577 6 6 -0.001822251 -0.000463505 -0.003859468 7 6 -0.022736535 0.017654028 0.027035451 8 6 -0.022740016 -0.017652650 0.027042517 9 1 0.000017570 0.000030595 -0.000183043 10 1 -0.000112362 0.000107324 -0.000074419 11 1 -0.000112617 -0.000107392 -0.000073973 12 1 0.000017285 -0.000030547 -0.000182715 13 1 -0.002146879 0.001544595 0.003080759 14 1 0.000766331 0.001400176 0.000759157 15 16 0.040030453 -0.000019202 -0.048864326 16 8 0.010578449 0.000006637 0.000094732 17 8 0.001975703 0.000009439 -0.018495426 18 1 0.000766695 -0.001399939 0.000758728 19 1 -0.002147259 -0.001544489 0.003081509 ------------------------------------------------------------------- Cartesian Forces: Max 0.048864326 RMS 0.011728285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652022 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17539 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723821 -0.709270 -0.619707 2 6 0 0.723828 0.709268 -0.619707 3 6 0 1.826190 1.408703 -0.106670 4 6 0 2.907621 0.701646 0.420145 5 6 0 2.907644 -0.701663 0.420083 6 6 0 1.826214 -1.408713 -0.106746 7 6 0 -0.620687 -1.286028 -0.835276 8 6 0 -0.620659 1.286050 -0.835343 9 1 0 1.820259 2.496758 -0.089144 10 1 0 3.752072 1.240077 0.848423 11 1 0 3.752126 -1.240103 0.848290 12 1 0 1.820305 -2.496769 -0.089281 13 1 0 -0.720564 -2.337130 -0.557571 14 1 0 -0.998413 1.198546 -1.864806 15 16 0 -1.659706 0.000040 0.229347 16 8 0 -3.042250 -0.000008 -0.187122 17 8 0 -1.383564 -0.000063 1.651246 18 1 0 -0.998456 -1.198610 -1.864739 19 1 0 -0.720518 2.337176 -0.557732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418538 0.000000 3 C 2.442179 1.402718 0.000000 4 C 2.800171 2.418740 1.395334 0.000000 5 C 2.418740 2.800168 2.429126 1.403309 0.000000 6 C 1.402719 2.442177 2.817416 2.429129 1.395334 7 C 1.478791 2.415657 3.712096 4.239798 3.790320 8 C 2.415663 1.478791 2.555989 3.790322 4.239814 9 H 3.429619 2.163048 1.088212 2.159666 3.416374 10 H 3.889173 3.406967 2.156307 1.089233 2.160298 11 H 3.406968 3.889171 3.411356 2.160297 1.089233 12 H 2.163049 3.429619 3.905515 3.416376 2.159667 13 H 2.177163 3.372043 4.551982 4.832578 4.098103 14 H 2.855893 2.180775 3.333706 4.552473 4.908033 15 S 2.627778 2.627762 3.774747 4.624839 4.624873 16 O 3.856615 3.856624 5.068792 6.021799 6.021815 17 O 3.178250 3.178283 3.921405 4.519101 4.519122 18 H 2.180779 2.855936 4.226999 4.908066 4.552470 19 H 3.372060 2.177168 2.747953 4.098121 4.832621 6 7 8 9 10 6 C 0.000000 7 C 2.556000 0.000000 8 C 3.712114 2.572078 0.000000 9 H 3.905515 4.563376 2.825015 0.000000 10 H 3.411358 5.323258 4.685932 2.488007 0.000000 11 H 2.156306 4.685936 5.323281 4.309874 2.480179 12 H 1.088212 2.825039 4.563402 4.993526 4.309875 13 H 2.747960 1.091747 3.635185 5.481029 5.897262 14 H 4.226949 2.715827 1.100067 3.575366 5.470873 15 S 3.774809 1.966457 1.966470 4.294787 5.586439 16 O 5.068812 2.817432 2.817488 5.466940 6.983766 17 O 3.921416 2.901462 2.901592 4.418999 5.343897 18 H 3.333684 1.100066 2.715865 4.975303 5.989655 19 H 4.552024 3.635190 1.091745 2.588550 4.815077 11 12 13 14 15 11 H 0.000000 12 H 2.488007 0.000000 13 H 4.815067 2.588590 0.000000 14 H 5.989617 4.975240 3.779823 0.000000 15 S 5.586499 4.294887 2.638861 2.501839 0.000000 16 O 6.983800 5.466977 3.315056 2.903175 1.443909 17 O 5.343945 4.419022 3.283340 3.734652 1.448466 18 H 5.470857 3.575316 1.755602 2.397156 2.501841 19 H 5.897319 5.481081 4.674306 1.755604 2.638897 16 17 18 19 16 O 0.000000 17 O 2.476053 0.000000 18 H 2.903126 3.734565 0.000000 19 H 3.315151 3.283581 3.779855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342587 0.7271321 0.6734833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0016696673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568235620552E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002362143 -0.000493501 0.009297702 2 6 -0.002363310 0.000494724 0.009299514 3 6 -0.001613764 0.000618756 -0.003475264 4 6 0.001143062 -0.001528508 -0.002630300 5 6 0.001141966 0.001528162 -0.002628434 6 6 -0.001615089 -0.000618154 -0.003474255 7 6 -0.020166617 0.015267976 0.025321687 8 6 -0.020170181 -0.015267520 0.025328745 9 1 0.000030735 0.000046069 -0.000210087 10 1 -0.000086670 0.000091764 -0.000124562 11 1 -0.000086921 -0.000091832 -0.000124136 12 1 0.000030460 -0.000046014 -0.000209795 13 1 -0.001990551 0.001385794 0.003026633 14 1 0.000516234 0.001366160 0.000924727 15 16 0.036209766 -0.000017407 -0.045318971 16 8 0.010166109 0.000006215 -0.000805957 17 8 0.002691367 0.000008997 -0.018149036 18 1 0.000516556 -0.001365895 0.000924311 19 1 -0.001991008 -0.001385786 0.003027479 ------------------------------------------------------------------- Cartesian Forces: Max 0.045318971 RMS 0.010793191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592302 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41965 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722333 -0.709551 -0.614455 2 6 0 0.722339 0.709550 -0.614454 3 6 0 1.825326 1.409085 -0.108514 4 6 0 2.908205 0.700883 0.418581 5 6 0 2.908228 -0.700900 0.418520 6 6 0 1.825349 -1.409094 -0.108589 7 6 0 -0.631288 -1.278183 -0.821539 8 6 0 -0.631262 1.278205 -0.821602 9 1 0 1.820501 2.497105 -0.090647 10 1 0 3.751587 1.240630 0.847393 11 1 0 3.751639 -1.240657 0.847263 12 1 0 1.820546 -2.497116 -0.090783 13 1 0 -0.733234 -2.328474 -0.537545 14 1 0 -0.995780 1.207640 -1.858627 15 16 0 -1.652502 0.000036 0.220198 16 8 0 -3.038083 -0.000005 -0.187668 17 8 0 -1.382275 -0.000059 1.643712 18 1 0 -0.995821 -1.207703 -1.858563 19 1 0 -0.733191 2.328521 -0.537700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441554 1.400680 0.000000 4 C 2.799022 2.417695 1.397142 0.000000 5 C 2.417695 2.799020 2.429501 1.401783 0.000000 6 C 1.400680 2.441554 2.818179 2.429504 1.397143 7 C 1.482739 2.413767 3.710089 4.240591 3.794624 8 C 2.413773 1.482739 2.561337 3.794626 4.240607 9 H 3.429722 2.162334 1.088178 2.160747 3.416085 10 H 3.888006 3.405200 2.156992 1.089266 2.159798 11 H 3.405200 3.888005 3.412524 2.159797 1.089266 12 H 2.162335 3.429722 3.906243 3.416087 2.160748 13 H 2.178417 3.369599 4.549686 4.832314 4.101621 14 H 2.859283 2.178989 3.325976 4.547921 4.906037 15 S 2.615340 2.615325 3.766797 4.618506 4.618539 16 O 3.850497 3.850505 5.064044 6.018067 6.018083 17 O 3.167344 3.167374 3.917229 4.516690 4.516712 18 H 2.178994 2.859325 4.227188 4.906069 4.547918 19 H 3.369617 2.178422 2.752376 4.101639 4.832357 6 7 8 9 10 6 C 0.000000 7 C 2.561348 0.000000 8 C 3.710108 2.556387 0.000000 9 H 3.906244 4.560512 2.833930 0.000000 10 H 3.412526 5.323471 4.690024 2.487517 0.000000 11 H 2.156992 4.690027 5.323494 4.310433 2.481287 12 H 1.088178 2.833953 4.560537 4.994221 4.310434 13 H 2.752382 1.092776 3.619284 5.477910 5.896624 14 H 4.227139 2.718036 1.101488 3.566499 5.464534 15 S 3.766855 1.939572 1.939586 4.288791 5.580020 16 O 5.064065 2.797891 2.797942 5.463590 6.979265 17 O 3.917243 2.876638 2.876761 4.416063 5.341346 18 H 3.325954 1.101486 2.718074 4.978233 5.987856 19 H 4.549728 3.619290 1.092773 2.598003 4.818217 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 4.818207 2.598042 0.000000 14 H 5.987820 4.978170 3.783952 0.000000 15 S 5.580078 4.288885 2.615567 2.492209 0.000000 16 O 6.979299 5.463627 3.294922 2.901984 1.444364 17 O 5.341394 4.416087 3.255864 3.724822 1.448936 18 H 5.464518 3.566449 1.752191 2.415343 2.492210 19 H 5.896681 5.477962 4.656995 1.752192 2.615604 16 17 18 19 16 O 0.000000 17 O 2.468937 0.000000 18 H 2.901940 3.724739 0.000000 19 H 3.295009 3.256095 3.783983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525951 0.7295193 0.6747795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3838608028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614869895936E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002934226 -0.000523035 0.009303213 2 6 -0.002935312 0.000524215 0.009304949 3 6 -0.001441052 0.000728665 -0.003056270 4 6 0.000929956 -0.001170129 -0.002913334 5 6 0.000928844 0.001169817 -0.002911516 6 6 -0.001442368 -0.000728036 -0.003055283 7 6 -0.017348760 0.012472326 0.023187624 8 6 -0.017352342 -0.012472742 0.023194604 9 1 0.000040325 0.000057460 -0.000236662 10 1 -0.000057395 0.000074297 -0.000181335 11 1 -0.000057643 -0.000074363 -0.000180931 12 1 0.000040061 -0.000057402 -0.000236405 13 1 -0.001785483 0.001196182 0.002932632 14 1 0.000310209 0.001351725 0.001027053 15 16 0.031695201 -0.000015500 -0.040967753 16 8 0.009497635 0.000005745 -0.001773289 17 8 0.003387850 0.000008485 -0.017397489 18 1 0.000310499 -0.001351442 0.001026637 19 1 -0.001785998 -0.001196266 0.002933555 ------------------------------------------------------------------- Cartesian Forces: Max 0.040967753 RMS 0.009686439 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615834 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66388 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720354 -0.709873 -0.608595 2 6 0 0.720360 0.709873 -0.608593 3 6 0 1.824457 1.409568 -0.110307 4 6 0 2.908733 0.700238 0.416656 5 6 0 2.908754 -0.700256 0.416595 6 6 0 1.824479 -1.409577 -0.110382 7 6 0 -0.641338 -1.271252 -0.807597 8 6 0 -0.641314 1.271273 -0.807655 9 1 0 1.820833 2.497566 -0.092525 10 1 0 3.751278 1.241115 0.845786 11 1 0 3.751328 -1.241142 0.845659 12 1 0 1.820875 -2.497576 -0.092659 13 1 0 -0.745728 -2.320306 -0.515937 14 1 0 -0.994170 1.217816 -1.851137 15 16 0 -1.645564 0.000033 0.211050 16 8 0 -3.033785 -0.000003 -0.188752 17 8 0 -1.380508 -0.000056 1.635714 18 1 0 -0.994209 -1.217877 -1.851076 19 1 0 -0.745689 2.320352 -0.516085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419745 0.000000 3 C 2.441180 1.398890 0.000000 4 C 2.797955 2.416651 1.398746 0.000000 5 C 2.416651 2.797953 2.429955 1.400494 0.000000 6 C 1.398890 2.441180 2.819144 2.429957 1.398747 7 C 1.486255 2.412193 3.708524 4.241293 3.798399 8 C 2.412199 1.486254 2.566213 3.798401 4.241309 9 H 3.430021 2.161762 1.088149 2.161753 3.415968 10 H 3.886911 3.403513 2.157575 1.089304 2.159391 11 H 3.403513 3.886910 3.413643 2.159390 1.089304 12 H 2.161763 3.430021 3.907185 3.415970 2.161754 13 H 2.179788 3.367489 4.547785 4.832028 4.104804 14 H 2.863475 2.177507 3.318421 4.543503 4.904532 15 S 2.602566 2.602553 3.759136 4.612394 4.612425 16 O 3.843663 3.843670 5.059206 6.014181 6.014198 17 O 3.155058 3.155085 3.912471 4.513768 4.513791 18 H 2.177512 2.863517 4.228312 4.904562 4.543500 19 H 3.367507 2.179794 2.756779 4.104822 4.832071 6 7 8 9 10 6 C 0.000000 7 C 2.566222 0.000000 8 C 3.708542 2.542525 0.000000 9 H 3.907185 4.558245 2.842072 0.000000 10 H 3.413645 5.323601 4.693574 2.487110 0.000000 11 H 2.157575 4.693577 5.323624 4.311025 2.482257 12 H 1.088149 2.842094 4.558269 4.995142 4.311026 13 H 2.756786 1.093836 3.604919 5.475253 5.895852 14 H 4.228263 2.721935 1.102824 3.557347 5.458316 15 S 3.759191 1.913707 1.913721 4.283192 5.573964 16 O 5.059227 2.779001 2.779047 5.460259 6.974792 17 O 3.912486 2.851680 2.851795 4.412880 5.338513 18 H 3.318399 1.102822 2.721972 4.982116 5.986598 19 H 4.547826 3.604925 1.093834 2.607267 4.821011 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 4.821000 2.607305 0.000000 14 H 5.986563 4.982054 3.789828 0.000000 15 S 5.574018 4.283280 2.592718 2.481920 0.000000 16 O 6.974826 5.460296 3.275067 2.899420 1.444646 17 O 5.338560 4.412906 3.227400 3.713570 1.449111 18 H 5.458300 3.557297 1.749197 2.435693 2.481921 19 H 5.895909 5.475305 4.640658 1.749198 2.592755 16 17 18 19 16 O 0.000000 17 O 2.462113 0.000000 18 H 2.899381 3.713492 0.000000 19 H 3.275145 3.227619 3.789858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709159 0.7320077 0.6760329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7709730401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656436370791E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003325123 -0.000512159 0.009192811 2 6 -0.003326132 0.000513254 0.009194478 3 6 -0.001298428 0.000791344 -0.002609204 4 6 0.000738350 -0.000862467 -0.003165969 5 6 0.000737235 0.000862197 -0.003164198 6 6 -0.001299703 -0.000790703 -0.002608243 7 6 -0.014359719 0.009371774 0.020692427 8 6 -0.014363235 -0.009372957 0.020699239 9 1 0.000046611 0.000064422 -0.000260325 10 1 -0.000024299 0.000055821 -0.000243862 11 1 -0.000024542 -0.000055881 -0.000243478 12 1 0.000046360 -0.000064362 -0.000260100 13 1 -0.001535633 0.000983032 0.002797202 14 1 0.000157287 0.001356345 0.001068413 15 16 0.026604367 -0.000013532 -0.035944261 16 8 0.008575153 0.000005223 -0.002781276 17 8 0.004030078 0.000007902 -0.016229827 18 1 0.000157556 -0.001356056 0.001067993 19 1 -0.001536182 -0.000983197 0.002798180 ------------------------------------------------------------------- Cartesian Forces: Max 0.035944261 RMS 0.008446583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90808 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717855 -0.710226 -0.601977 2 6 0 0.717860 0.710226 -0.601974 3 6 0 1.823554 1.410153 -0.112036 4 6 0 2.909214 0.699701 0.414268 5 6 0 2.909235 -0.699718 0.414209 6 6 0 1.823575 -1.410161 -0.112110 7 6 0 -0.650697 -1.265594 -0.793466 8 6 0 -0.650676 1.265614 -0.793519 9 1 0 1.821257 2.498139 -0.094869 10 1 0 3.751227 1.241512 0.843371 11 1 0 3.751275 -1.241539 0.843246 12 1 0 1.821297 -2.498148 -0.095001 13 1 0 -0.757774 -2.312853 -0.492409 14 1 0 -0.993385 1.229648 -1.842396 15 16 0 -1.639027 0.000029 0.201962 16 8 0 -3.029409 0.000000 -0.190557 17 8 0 -1.378147 -0.000051 1.627256 18 1 0 -0.993422 -1.229706 -1.842339 19 1 0 -0.757739 2.312897 -0.492548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420452 0.000000 3 C 2.441028 1.397316 0.000000 4 C 2.796909 2.415551 1.400142 0.000000 5 C 2.415551 2.796908 2.430472 1.399419 0.000000 6 C 1.397317 2.441027 2.820314 2.430474 1.400142 7 C 1.489308 2.411117 3.707544 4.241930 3.801554 8 C 2.411122 1.489308 2.570432 3.801556 4.241946 9 H 3.430489 2.161312 1.088124 2.162695 3.416013 10 H 3.885827 3.401852 2.158047 1.089346 2.159052 11 H 3.401852 3.885827 3.414696 2.159051 1.089346 12 H 2.161313 3.430490 3.908339 3.416015 2.162696 13 H 2.181261 3.365785 4.546285 4.831598 4.107446 14 H 2.868814 2.176421 3.310871 4.539125 4.903587 15 S 2.589532 2.589520 3.751867 4.606638 4.606667 16 O 3.836102 3.836106 5.054299 6.010211 6.010227 17 O 3.141187 3.141211 3.907007 4.510262 4.510284 18 H 2.176425 2.868855 4.230621 4.903616 4.539121 19 H 3.365803 2.181266 2.760944 4.107465 4.831642 6 7 8 9 10 6 C 0.000000 7 C 2.570441 0.000000 8 C 3.707561 2.531208 0.000000 9 H 3.908339 4.556784 2.849155 0.000000 10 H 3.414697 5.323697 4.696461 2.486803 0.000000 11 H 2.158047 4.696463 5.323720 4.311638 2.483051 12 H 1.088124 2.849175 4.556807 4.996287 4.311639 13 H 2.760949 1.094922 3.592710 5.473124 5.894820 14 H 4.230573 2.728355 1.104031 3.547553 5.452048 15 S 3.751919 1.889306 1.889319 4.278110 5.568440 16 O 5.054321 2.761068 2.761107 5.456996 6.970465 17 O 3.907024 2.826779 2.826885 4.409406 5.335395 18 H 3.310849 1.104030 2.728391 4.987273 5.985954 19 H 4.546326 3.592716 1.094919 2.616044 4.823207 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 4.823195 2.616080 0.000000 14 H 5.985920 4.987213 3.798328 0.000000 15 S 5.568491 4.278191 2.570639 2.471481 0.000000 16 O 6.970498 5.457034 3.255877 2.895859 1.444726 17 O 5.335442 4.409433 3.197952 3.701174 1.448972 18 H 5.452032 3.547503 1.746725 2.459354 2.471482 19 H 5.894877 5.473174 4.625751 1.746725 2.570675 16 17 18 19 16 O 0.000000 17 O 2.455831 0.000000 18 H 2.895825 3.701102 0.000000 19 H 3.255945 3.198157 3.798357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889808 0.7345952 0.6772145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1575754724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000226 0.000000 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692536632251E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003526994 -0.000476499 0.008942721 2 6 -0.003527930 0.000477469 0.008944328 3 6 -0.001177005 0.000805299 -0.002139752 4 6 0.000586759 -0.000609295 -0.003376734 5 6 0.000585657 0.000609079 -0.003375012 6 6 -0.001178207 -0.000804671 -0.002138821 7 6 -0.011307111 0.006128165 0.017930219 8 6 -0.011310453 -0.006129939 0.017936746 9 1 0.000049879 0.000066656 -0.000277734 10 1 0.000012852 0.000037355 -0.000310512 11 1 0.000012617 -0.000037407 -0.000310147 12 1 0.000049646 -0.000066595 -0.000277539 13 1 -0.001248375 0.000757339 0.002618346 14 1 0.000062458 0.001374272 0.001054554 15 16 0.021119729 -0.000011565 -0.030448612 16 8 0.007413364 0.000004650 -0.003792083 17 8 0.004569332 0.000007244 -0.014653448 18 1 0.000062711 -0.001373986 0.001054130 19 1 -0.001248928 -0.000757570 0.002619350 ------------------------------------------------------------------- Cartesian Forces: Max 0.030448612 RMS 0.007132016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001978769 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15221 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714808 -0.710605 -0.594442 2 6 0 0.714812 0.710606 -0.594438 3 6 0 1.822588 1.410836 -0.113668 4 6 0 2.909679 0.699259 0.411287 5 6 0 2.909699 -0.699277 0.411229 6 6 0 1.822608 -1.410845 -0.113741 7 6 0 -0.659149 -1.261677 -0.779214 8 6 0 -0.659131 1.261696 -0.779262 9 1 0 1.821778 2.498820 -0.097765 10 1 0 3.751571 1.241797 0.839821 11 1 0 3.751616 -1.241825 0.839700 12 1 0 1.821816 -2.498828 -0.097895 13 1 0 -0.768925 -2.306431 -0.466650 14 1 0 -0.993129 1.243839 -1.832476 15 16 0 -1.633106 0.000026 0.193041 16 8 0 -3.025057 0.000003 -0.193330 17 8 0 -1.375059 -0.000047 1.618401 18 1 0 -0.993163 -1.243894 -1.832423 19 1 0 -0.768897 2.306472 -0.466779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421211 0.000000 3 C 2.441072 1.395933 0.000000 4 C 2.795830 2.414343 1.401316 0.000000 5 C 2.414343 2.795830 2.431030 1.398536 0.000000 6 C 1.395934 2.441072 2.821681 2.431032 1.401316 7 C 1.491838 2.410770 3.707331 4.242534 3.803962 8 C 2.410775 1.491837 2.573750 3.803964 4.242550 9 H 3.431104 2.160964 1.088100 2.163580 3.416206 10 H 3.884703 3.400171 2.158400 1.089390 2.158752 11 H 3.400172 3.884703 3.415651 2.158751 1.089390 12 H 2.160965 3.431105 3.909697 3.416208 2.163581 13 H 2.182763 3.364568 4.545175 4.830846 4.109244 14 H 2.875696 2.175808 3.303097 4.534639 4.903262 15 S 2.576397 2.576386 3.745167 4.601462 4.601489 16 O 3.827851 3.827854 5.049402 6.006297 6.006314 17 O 3.125558 3.125579 3.900718 4.506122 4.506145 18 H 2.175812 2.875736 4.234403 4.903290 4.534635 19 H 3.364585 2.182768 2.764533 4.109264 4.830889 6 7 8 9 10 6 C 0.000000 7 C 2.573757 0.000000 8 C 3.707347 2.523373 0.000000 9 H 3.909697 4.556392 2.854790 0.000000 10 H 3.415653 5.323825 4.698522 2.486618 0.000000 11 H 2.158400 4.698524 5.323847 4.312254 2.483622 12 H 1.088099 2.854808 4.556413 4.997648 4.312255 13 H 2.764537 1.096019 3.583477 5.471586 5.893358 14 H 4.234356 2.738342 1.105050 3.536651 5.445489 15 S 3.745214 1.867020 1.867032 4.273729 5.563727 16 O 5.049424 2.744561 2.744593 5.453901 6.966501 17 O 3.900736 2.802284 2.802380 4.405603 5.332045 18 H 3.303076 1.105048 2.738377 4.994080 5.985988 19 H 4.545215 3.583483 1.096016 2.623884 4.824455 11 12 13 14 15 11 H 0.000000 12 H 2.486618 0.000000 13 H 4.824441 2.623917 0.000000 14 H 5.985955 4.994021 3.810533 0.000000 15 S 5.563775 4.273804 2.549852 2.461577 0.000000 16 O 6.966534 5.453939 3.237973 2.891826 1.444580 17 O 5.332091 4.405633 3.167688 3.688046 1.448531 18 H 5.445473 3.536602 1.744879 2.487733 2.461578 19 H 5.893415 5.471635 4.612903 1.744878 2.549885 16 17 18 19 16 O 0.000000 17 O 2.450482 0.000000 18 H 2.891798 3.687979 0.000000 19 H 3.238030 3.167877 3.810562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063967 0.7372609 0.6782765 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5342897254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723092370578E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003533957 -0.000426045 0.008528249 2 6 -0.003534809 0.000426852 0.008529792 3 6 -0.001063334 0.000770284 -0.001657073 4 6 0.000497316 -0.000411248 -0.003532216 5 6 0.000496246 0.000411098 -0.003530548 6 6 -0.001064426 -0.000769699 -0.001656181 7 6 -0.008349082 0.002986995 0.015051452 8 6 -0.008352118 -0.002989112 0.015057541 9 1 0.000050290 0.000063956 -0.000284397 10 1 0.000053860 0.000020134 -0.000378196 11 1 0.000053636 -0.000020176 -0.000377850 12 1 0.000050082 -0.000063896 -0.000284229 13 1 -0.000938164 0.000535898 0.002395622 14 1 0.000024953 0.001392836 0.000995579 15 16 0.015530479 -0.000009679 -0.024782371 16 8 0.006055417 0.000004025 -0.004748255 17 8 0.004937109 0.000006512 -0.012718691 18 1 0.000025190 -0.001392558 0.000995154 19 1 -0.000938689 -0.000536176 0.002396620 ------------------------------------------------------------------- Cartesian Forces: Max 0.024782371 RMS 0.005829461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350024 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39623 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711223 -0.711002 -0.585886 2 6 0 0.711226 0.711004 -0.585880 3 6 0 1.821548 1.411602 -0.115131 4 6 0 2.910191 0.698904 0.407567 5 6 0 2.910209 -0.698922 0.407511 6 6 0 1.821567 -1.411609 -0.115203 7 6 0 -0.666397 -1.260018 -0.764997 8 6 0 -0.666381 1.260035 -0.765039 9 1 0 1.822397 2.499587 -0.101241 10 1 0 3.752514 1.241946 0.834725 11 1 0 3.752557 -1.241974 0.834609 12 1 0 1.822433 -2.499595 -0.101369 13 1 0 -0.778524 -2.301415 -0.438567 14 1 0 -0.992982 1.261079 -1.821515 15 16 0 -1.628105 0.000022 0.184468 16 8 0 -3.020920 0.000006 -0.197373 17 8 0 -1.371147 -0.000042 1.609338 18 1 0 -0.993014 -1.261131 -1.821467 19 1 0 -0.778501 2.301454 -0.438684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422006 0.000000 3 C 2.441286 1.394724 0.000000 4 C 2.794682 2.412992 1.402246 0.000000 5 C 2.412991 2.794682 2.431594 1.397826 0.000000 6 C 1.394725 2.441287 2.823211 2.431595 1.402247 7 C 1.493765 2.411401 3.708065 4.243143 3.805485 8 C 2.411405 1.493765 2.575877 3.805488 4.243157 9 H 3.431833 2.160696 1.088075 2.164403 3.416522 10 H 3.883503 3.398448 2.158620 1.089434 2.158462 11 H 3.398449 3.883505 3.416470 2.158461 1.089435 12 H 2.160697 3.431833 3.911221 3.416523 2.164403 13 H 2.184138 3.363886 4.544390 4.829542 4.109816 14 H 2.884476 2.175708 3.294842 4.529857 4.903577 15 S 2.563485 2.563475 3.739308 4.597210 4.597235 16 O 3.819079 3.819080 5.044687 6.002707 6.002723 17 O 3.108173 3.108191 3.893563 4.501404 4.501426 18 H 2.175712 2.884515 4.239910 4.903604 4.529853 19 H 3.363902 2.184143 2.767088 4.109836 4.829584 6 7 8 9 10 6 C 0.000000 7 C 2.575883 0.000000 8 C 3.708079 2.520053 0.000000 9 H 3.911221 4.557335 2.858520 0.000000 10 H 3.416471 5.324069 4.699597 2.486573 0.000000 11 H 2.158620 4.699597 5.324090 4.312843 2.483920 12 H 1.088074 2.858536 4.557353 4.999182 4.312843 13 H 2.767091 1.097104 3.578140 5.470668 5.891264 14 H 4.239865 2.752966 1.105808 3.524147 5.438356 15 S 3.739351 1.847720 1.847730 4.270295 5.560240 16 O 5.044709 2.730135 2.730160 5.451135 6.963265 17 O 3.893583 2.778791 2.778877 4.401472 5.328646 18 H 3.294821 1.105807 2.752999 5.002871 5.986717 19 H 4.544428 3.578146 1.097102 2.630171 4.824337 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 4.824322 2.630200 0.000000 14 H 5.986687 5.002813 3.827520 0.000000 15 S 5.560285 4.270364 2.531122 2.453083 0.000000 16 O 6.963296 5.451173 3.222275 2.888023 1.444208 17 O 5.328691 4.401505 3.137107 3.674805 1.447854 18 H 5.438340 3.524098 1.743734 2.522211 2.453085 19 H 5.891319 5.470714 4.602869 1.743732 2.531152 16 17 18 19 16 O 0.000000 17 O 2.446621 0.000000 18 H 2.888001 3.674745 0.000000 19 H 3.222319 3.137277 3.827547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225829 0.7399435 0.6791463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8862420744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000161 0.000000 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748448705983E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003349028 -0.000366182 0.007935887 2 6 -0.003349776 0.000366794 0.007937344 3 6 -0.000940537 0.000689416 -0.001178840 4 6 0.000493182 -0.000265762 -0.003619096 5 6 0.000492174 0.000265684 -0.003617499 6 6 -0.000941491 -0.000688899 -0.001177996 7 6 -0.005699763 0.000280061 0.012274650 8 6 -0.005702353 -0.000282223 0.012280141 9 1 0.000047826 0.000056476 -0.000275048 10 1 0.000097287 0.000005613 -0.000441568 11 1 0.000097077 -0.000005642 -0.000441242 12 1 0.000047645 -0.000056424 -0.000274902 13 1 -0.000630967 0.000341652 0.002134422 14 1 0.000035131 0.001391846 0.000906834 15 16 0.010258236 -0.000007953 -0.019362402 16 8 0.004596159 0.000003355 -0.005567119 17 8 0.005045280 0.000005715 -0.010555353 18 1 0.000035348 -0.001391575 0.000906414 19 1 -0.000631429 -0.000341955 0.002135373 ------------------------------------------------------------------- Cartesian Forces: Max 0.019362402 RMS 0.004650947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000902 at pt 33 Maximum DWI gradient std dev = 0.002842231 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64009 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707214 -0.711402 -0.576370 2 6 0 0.707217 0.711404 -0.576362 3 6 0 1.820460 1.412406 -0.116319 4 6 0 2.910872 0.698625 0.402997 5 6 0 2.910889 -0.698643 0.402943 6 6 0 1.820478 -1.412413 -0.116390 7 6 0 -0.672150 -1.260944 -0.751069 8 6 0 -0.672137 1.260958 -0.751104 9 1 0 1.823093 2.500393 -0.105160 10 1 0 3.754318 1.241945 0.827684 11 1 0 3.754358 -1.241973 0.827573 12 1 0 1.823126 -2.500401 -0.105287 13 1 0 -0.785831 -2.298093 -0.408565 14 1 0 -0.992445 1.281666 -1.809765 15 16 0 -1.624366 0.000019 0.176494 16 8 0 -3.017273 0.000008 -0.202940 17 8 0 -1.366466 -0.000037 1.600418 18 1 0 -0.992473 -1.281714 -1.809723 19 1 0 -0.785815 2.298128 -0.408668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422806 0.000000 3 C 2.441623 1.393683 0.000000 4 C 2.793464 2.411515 1.402915 0.000000 5 C 2.411514 2.793464 2.432118 1.397268 0.000000 6 C 1.393683 2.441623 2.824819 2.432119 1.402916 7 C 1.495046 2.413158 3.709826 4.243798 3.806060 8 C 2.413161 1.495046 2.576611 3.806064 4.243812 9 H 3.432616 2.160485 1.088048 2.165145 3.416914 10 H 3.882238 3.396711 2.158705 1.089476 2.158161 11 H 3.396711 3.882240 3.417107 2.158160 1.089476 12 H 2.160486 3.432617 3.912823 3.416915 2.165146 13 H 2.185162 3.363692 4.543783 4.827480 4.108835 14 H 2.895242 2.176082 3.285922 4.524614 4.904459 15 S 2.551311 2.551301 3.734622 4.594316 4.594339 16 O 3.810166 3.810165 5.040440 5.999844 5.999860 17 O 3.089433 3.089446 3.885701 4.496394 4.496416 18 H 2.176086 2.895279 4.247174 4.904484 4.524610 19 H 3.363707 2.185167 2.768147 4.108856 4.827521 6 7 8 9 10 6 C 0.000000 7 C 2.576616 0.000000 8 C 3.709839 2.521902 0.000000 9 H 3.912823 4.559726 2.860003 0.000000 10 H 3.417108 5.324522 4.699621 2.486669 0.000000 11 H 2.158705 4.699621 5.324542 4.313361 2.483918 12 H 1.088048 2.860016 4.559741 5.000794 4.313361 13 H 2.768147 1.098140 3.577304 5.470285 5.888390 14 H 4.247130 2.772777 1.106250 3.509734 5.430422 15 S 3.734661 1.832244 1.832251 4.268042 5.558478 16 O 5.040462 2.718465 2.718481 5.448912 6.961253 17 O 3.885723 2.757073 2.757147 4.397094 5.325604 18 H 3.285901 1.106249 2.772809 5.013709 5.988054 19 H 4.543820 3.577311 1.098138 2.634280 4.822540 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.822524 2.634305 0.000000 14 H 5.988025 5.013653 3.849770 0.000000 15 S 5.558518 4.268103 2.515304 2.446869 0.000000 16 O 6.961283 5.448950 3.209811 2.885215 1.443662 17 O 5.325648 4.397129 3.107123 3.662241 1.447092 18 H 5.430406 3.509687 1.743265 2.563379 2.446872 19 H 5.888444 5.470328 4.596221 1.743263 2.515330 16 17 18 19 16 O 0.000000 17 O 2.444845 0.000000 18 H 2.885200 3.662189 0.000000 19 H 3.209842 3.107273 3.849796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368959 0.7425230 0.6797354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1948062125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.000083 0.000000 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769367171468E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002998587 -0.000300549 0.007184845 2 6 -0.002999206 0.000300958 0.007186181 3 6 -0.000792724 0.000572919 -0.000733736 4 6 0.000588375 -0.000166385 -0.003630736 5 6 0.000587449 0.000166383 -0.003629230 6 6 -0.000793530 -0.000572497 -0.000732946 7 6 -0.003579436 -0.001659301 0.009846715 8 6 -0.003581485 0.001657378 0.009851478 9 1 0.000042554 0.000045352 -0.000245784 10 1 0.000139690 -0.000004873 -0.000493248 11 1 0.000139498 0.000004859 -0.000492941 12 1 0.000042405 -0.000045308 -0.000245656 13 1 -0.000363304 0.000197327 0.001850925 14 1 0.000072548 0.001348652 0.000807144 15 16 0.005786687 -0.000006427 -0.014641428 16 8 0.003190986 0.000002659 -0.006153341 17 8 0.004809023 0.000004872 -0.008386779 18 1 0.000072735 -0.001348385 0.000806742 19 1 -0.000363679 -0.000197631 0.001851794 ------------------------------------------------------------------- Cartesian Forces: Max 0.014641428 RMS 0.003696463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000441 at pt 33 Maximum DWI gradient std dev = 0.003448967 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88386 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703019 -0.711778 -0.566167 2 6 0 0.703021 0.711781 -0.566158 3 6 0 1.819403 1.413183 -0.117120 4 6 0 2.911906 0.698409 0.397549 5 6 0 2.911922 -0.698427 0.397498 6 6 0 1.819420 -1.413189 -0.117190 7 6 0 -0.676324 -1.264269 -0.737648 8 6 0 -0.676314 1.264280 -0.737677 9 1 0 1.823818 2.501165 -0.109154 10 1 0 3.757226 1.241811 0.818482 11 1 0 3.757263 -1.241840 0.818376 12 1 0 1.823848 -2.501172 -0.109278 13 1 0 -0.790448 -2.296403 -0.377556 14 1 0 -0.991117 1.305105 -1.797538 15 16 0 -1.622103 0.000016 0.169328 16 8 0 -3.014375 0.000011 -0.210116 17 8 0 -1.361335 -0.000032 1.592052 18 1 0 -0.991142 -1.305149 -1.797501 19 1 0 -0.790437 2.296433 -0.377644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423559 0.000000 3 C 2.442011 1.392806 0.000000 4 C 2.792232 2.409997 1.403335 0.000000 5 C 2.409996 2.792233 2.432555 1.396836 0.000000 6 C 1.392806 2.442011 2.826372 2.432556 1.403335 7 C 1.495740 2.415942 3.712473 4.244546 3.805817 8 C 2.415943 1.495740 2.576017 3.805821 4.244559 9 H 3.433374 2.160308 1.088020 2.165782 3.417317 10 H 3.880973 3.395045 2.158675 1.089512 2.157844 11 H 3.395045 3.880974 3.417543 2.157844 1.089512 12 H 2.160309 3.433374 3.914365 3.417318 2.165783 13 H 2.185647 3.363806 4.543146 4.824636 4.106309 14 H 2.907609 2.176795 3.276356 4.518858 4.905715 15 S 2.540432 2.540423 3.731361 4.593155 4.593176 16 O 3.801636 3.801633 5.036975 5.998152 5.998167 17 O 3.070188 3.070197 3.877569 4.491686 4.491708 18 H 2.176799 2.907645 4.255839 4.905739 4.518854 19 H 3.363820 2.185652 2.767538 4.106330 4.824676 6 7 8 9 10 6 C 0.000000 7 C 2.576021 0.000000 8 C 3.712484 2.528549 0.000000 9 H 3.914365 4.563355 2.859298 0.000000 10 H 3.417543 5.325256 4.698767 2.486876 0.000000 11 H 2.158675 4.698766 5.325274 4.313769 2.483651 12 H 1.088020 2.859307 4.563368 5.002337 4.313770 13 H 2.767538 1.099086 3.580667 5.470199 5.884794 14 H 4.255798 2.797168 1.106378 3.493573 5.421654 15 S 3.731396 1.820857 1.820862 4.267044 5.558834 16 O 5.036998 2.709830 2.709839 5.447391 6.960939 17 O 3.877593 2.737707 2.737768 4.392640 5.323557 18 H 3.276336 1.106377 2.797197 5.026185 5.989772 19 H 4.543180 3.580674 1.099084 2.635969 4.819148 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.819131 2.635990 0.000000 14 H 5.989745 5.026131 3.876529 0.000000 15 S 5.558870 4.267099 2.502853 2.443351 0.000000 16 O 6.960968 5.447430 3.201157 2.883878 1.443053 17 O 5.323599 4.392678 3.078731 3.650995 1.446424 18 H 5.421639 3.493528 1.743303 2.610254 2.443355 19 H 5.884846 5.470239 4.592836 1.743302 2.502874 16 17 18 19 16 O 0.000000 17 O 2.445475 0.000000 18 H 2.883870 3.650951 0.000000 19 H 3.201175 3.078860 3.876553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3490094 0.7448430 0.6799713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4458170279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000015 0.000000 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786791127742E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.87D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540021 -0.000234743 0.006339587 2 6 -0.002540491 0.000234968 0.006340742 3 6 -0.000613313 0.000439066 -0.000353796 4 6 0.000772906 -0.000103033 -0.003575107 5 6 0.000772075 0.000103095 -0.003573724 6 6 -0.000613976 -0.000438754 -0.000353068 7 6 -0.002096846 -0.002683042 0.007926397 8 6 -0.002098340 0.002681538 0.007930385 9 1 0.000035281 0.000032936 -0.000197728 10 1 0.000176368 -0.000010824 -0.000526707 11 1 0.000176200 0.000010822 -0.000526426 12 1 0.000035164 -0.000032904 -0.000197614 13 1 -0.000166930 0.000111944 0.001570065 14 1 0.000112028 0.001251108 0.000712334 15 16 0.002442149 -0.000005103 -0.010902694 16 8 0.002006418 0.000001974 -0.006442862 17 8 0.004196356 0.000004025 -0.006452571 18 1 0.000112177 -0.001250844 0.000711960 19 1 -0.000167206 -0.000112229 0.001570827 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902694 RMS 0.002991133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004196230 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12769 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698916 -0.712110 -0.555625 2 6 0 0.698917 0.712113 -0.555614 3 6 0 1.818496 1.413867 -0.117467 4 6 0 2.913515 0.698241 0.391249 5 6 0 2.913530 -0.698259 0.391200 6 6 0 1.818512 -1.413873 -0.117536 7 6 0 -0.679138 -1.269276 -0.724748 8 6 0 -0.679131 1.269284 -0.724770 9 1 0 1.824515 2.501833 -0.112716 10 1 0 3.761400 1.241595 0.807131 11 1 0 3.761433 -1.241624 0.807030 12 1 0 1.824543 -2.501839 -0.112837 13 1 0 -0.792633 -2.295863 -0.346496 14 1 0 -0.988885 1.330245 -1.785035 15 16 0 -1.621279 0.000013 0.163024 16 8 0 -3.012325 0.000013 -0.218791 17 8 0 -1.356322 -0.000027 1.584505 18 1 0 -0.988907 -1.330283 -1.785004 19 1 0 -0.792628 2.295888 -0.346569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424222 0.000000 3 C 2.442380 1.392081 0.000000 4 C 2.791077 2.408565 1.403559 0.000000 5 C 2.408565 2.791077 2.432882 1.396500 0.000000 6 C 1.392081 2.442380 2.827740 2.432883 1.403559 7 C 1.496018 2.419410 3.715673 4.245436 3.805084 8 C 2.419410 1.496018 2.574463 3.805087 4.245447 9 H 3.434031 2.160145 1.087993 2.166298 3.417670 10 H 3.879804 3.393557 2.158572 1.089542 2.157525 11 H 3.393557 3.879805 3.417796 2.157525 1.089542 12 H 2.160146 3.434032 3.915714 3.417671 2.166298 13 H 2.185573 3.363981 4.542306 4.821251 4.102704 14 H 2.920844 2.177668 3.266368 4.512689 4.907103 15 S 2.531182 2.531173 3.729573 4.593906 4.593924 16 O 3.793927 3.793923 5.034489 5.997937 5.997952 17 O 3.051429 3.051435 3.869790 4.488089 4.488110 18 H 2.177672 2.920878 4.265272 4.907125 4.512685 19 H 3.363994 2.185578 2.765578 4.102724 4.821289 6 7 8 9 10 6 C 0.000000 7 C 2.574466 0.000000 8 C 3.715681 2.538560 0.000000 9 H 3.915714 4.567726 2.856926 0.000000 10 H 3.417796 5.326303 4.697425 2.487135 0.000000 11 H 2.158572 4.697423 5.326319 4.314053 2.483219 12 H 1.087993 2.856934 4.567737 5.003672 4.314053 13 H 2.765576 1.099926 3.586955 5.470101 5.880789 14 H 4.265233 2.824475 1.106267 3.476275 5.412244 15 S 3.729605 1.812970 1.812973 4.267158 5.561442 16 O 5.034512 2.703858 2.703860 5.446593 6.962571 17 O 3.869816 2.720702 2.720752 4.388347 5.323252 18 H 3.266349 1.106265 2.824501 5.039544 5.991588 19 H 4.542338 3.586961 1.099924 2.635629 4.814741 11 12 13 14 15 11 H 0.000000 12 H 2.487135 0.000000 13 H 4.814724 2.635647 0.000000 14 H 5.991563 5.039493 3.905965 0.000000 15 S 5.561475 4.267207 2.493453 2.442207 0.000000 16 O 6.962598 5.446631 3.195995 2.883912 1.442494 17 O 5.323293 4.388387 3.052437 3.641213 1.445963 18 H 5.412230 3.476232 1.743609 2.660527 2.442211 19 H 5.880838 5.470137 4.591751 1.743608 2.493470 16 17 18 19 16 O 0.000000 17 O 2.448310 0.000000 18 H 2.883909 3.641176 0.000000 19 H 3.196001 3.052544 3.905987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591997 0.7467707 0.6798259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373368004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801516687685E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002043566 -0.000176328 0.005486745 2 6 -0.002043893 0.000176409 0.005487689 3 6 -0.000409460 0.000307705 -0.000059026 4 6 0.001010438 -0.000064525 -0.003473207 5 6 0.001009709 0.000064636 -0.003471971 6 6 -0.000410015 -0.000307501 -0.000058354 7 6 -0.001180803 -0.002929123 0.006498719 8 6 -0.001181811 0.002928082 0.006501968 9 1 0.000027867 0.000021713 -0.000138444 10 1 0.000203836 -0.000012958 -0.000540146 11 1 0.000203693 0.000012963 -0.000539893 12 1 0.000027778 -0.000021692 -0.000138342 13 1 -0.000048853 0.000075111 0.001312768 14 1 0.000136918 0.001107019 0.000629196 15 16 0.000220001 -0.000003939 -0.008123492 16 8 0.001132471 0.000001339 -0.006442509 17 8 0.003257699 0.000003215 -0.004873970 18 1 0.000137027 -0.001106762 0.000628857 19 1 -0.000049037 -0.000075365 0.001313412 ------------------------------------------------------------------- Cartesian Forces: Max 0.008123492 RMS 0.002479510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005017808 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37166 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695131 -0.712388 -0.544989 2 6 0 0.695132 0.712391 -0.544976 3 6 0 1.817869 1.414415 -0.117354 4 6 0 2.915915 0.698105 0.384102 5 6 0 2.915929 -0.698122 0.384055 6 6 0 1.817884 -1.414420 -0.117421 7 6 0 -0.680963 -1.275090 -0.712204 8 6 0 -0.680957 1.275097 -0.712219 9 1 0 1.825167 2.502359 -0.115385 10 1 0 3.766927 1.241356 0.793742 11 1 0 3.766957 -1.241384 0.793647 12 1 0 1.825193 -2.502365 -0.115504 13 1 0 -0.793099 -2.295833 -0.316006 14 1 0 -0.985880 1.355797 -1.772306 15 16 0 -1.621692 0.000010 0.157505 16 8 0 -3.011048 0.000015 -0.228773 17 8 0 -1.352111 -0.000023 1.577861 18 1 0 -0.985900 -1.355829 -1.772282 19 1 0 -0.793097 2.295854 -0.316063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442683 1.391487 0.000000 4 C 2.790086 2.407336 1.403661 0.000000 5 C 2.407336 2.790087 2.433097 1.396227 0.000000 6 C 1.391487 2.442684 2.828835 2.433097 1.403661 7 C 1.496071 2.423156 3.719065 4.246518 3.804248 8 C 2.423155 1.496071 2.572432 3.804251 4.246528 9 H 3.434551 2.159980 1.087971 2.166691 3.417936 10 H 3.878821 3.392329 2.158443 1.089564 2.157225 11 H 3.392329 3.878822 3.417914 2.157225 1.089564 12 H 2.159980 3.434551 3.916787 3.417936 2.166692 13 H 2.185076 3.364026 4.541206 4.817738 4.098737 14 H 2.934194 2.178557 3.256273 4.506291 4.908420 15 S 2.523625 2.523617 3.729165 4.596582 4.596598 16 O 3.787252 3.787246 5.033029 5.999320 5.999333 17 O 3.034000 3.034002 3.863050 4.486478 4.486499 18 H 2.178561 2.934226 4.274828 4.908441 4.506288 19 H 3.364038 2.185081 2.762890 4.098756 4.817772 6 7 8 9 10 6 C 0.000000 7 C 2.572433 0.000000 8 C 3.719071 2.550186 0.000000 9 H 3.916787 4.572308 2.853601 0.000000 10 H 3.417915 5.327673 4.696034 2.487383 0.000000 11 H 2.158443 4.696032 5.327687 4.314221 2.482740 12 H 1.087970 2.853607 4.572316 5.004724 4.314221 13 H 2.762888 1.100665 3.594593 5.469754 5.876826 14 H 4.274791 2.852781 1.106017 3.458609 5.402489 15 S 3.729193 1.807552 1.807553 4.268144 5.566234 16 O 5.033051 2.699795 2.699792 5.446426 6.966162 17 O 3.863077 2.705666 2.705706 4.384528 5.325450 18 H 3.256255 1.106016 2.852804 5.053020 5.993264 19 H 4.541235 3.594599 1.100664 2.634050 4.810141 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 4.810125 2.634067 0.000000 14 H 5.993241 5.052973 3.936035 0.000000 15 S 5.566263 4.268189 2.486297 2.442660 0.000000 16 O 6.966187 5.446463 3.193403 2.884778 1.442054 17 O 5.325488 4.384570 3.028195 3.632628 1.445712 18 H 5.402475 3.458569 1.743995 2.711626 2.442664 19 H 5.876870 5.469787 4.591686 1.743994 2.486310 16 17 18 19 16 O 0.000000 17 O 2.452753 0.000000 18 H 2.884780 3.632599 0.000000 19 H 3.193400 3.028282 3.936055 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3681202 0.7482224 0.6793028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7765494128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814075383120E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001565456 -0.000130374 0.004697494 2 6 -0.001565658 0.000130361 0.004698219 3 6 -0.000196974 0.000192862 0.000147946 4 6 0.001254440 -0.000041510 -0.003347303 5 6 0.001253811 0.000041638 -0.003346231 6 6 -0.000197444 -0.000192745 0.000148576 7 6 -0.000656061 -0.002692904 0.005435897 8 6 -0.000656689 0.002692279 0.005438497 9 1 0.000022546 0.000012936 -0.000078688 10 1 0.000221190 -0.000012724 -0.000536936 11 1 0.000221072 0.000012733 -0.000536715 12 1 0.000022477 -0.000012925 -0.000078595 13 1 0.000008338 0.000066966 0.001087302 14 1 0.000144739 0.000937957 0.000556464 15 16 -0.001121640 -0.000002920 -0.006086185 16 8 0.000557752 0.000000788 -0.006217699 17 8 0.002100512 0.000002477 -0.003626035 18 1 0.000144813 -0.000937717 0.000556165 19 1 0.000008231 -0.000067180 0.001087826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006217699 RMS 0.002092695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005772225 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61570 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691822 -0.712617 -0.534382 2 6 0 0.691822 0.712620 -0.534367 3 6 0 1.817642 1.414809 -0.116822 4 6 0 2.919280 0.697988 0.376082 5 6 0 2.919292 -0.698005 0.376037 6 6 0 1.817656 -1.414814 -0.116887 7 6 0 -0.682115 -1.280994 -0.699859 8 6 0 -0.682110 1.281000 -0.699869 9 1 0 1.825815 2.502734 -0.116877 10 1 0 3.773843 1.241141 0.778436 11 1 0 3.773869 -1.241169 0.778347 12 1 0 1.825840 -2.502739 -0.116994 13 1 0 -0.792573 -2.295798 -0.286488 14 1 0 -0.982311 1.380652 -1.759379 15 16 0 -1.623107 0.000008 0.152681 16 8 0 -3.010384 0.000016 -0.239866 17 8 0 -1.349429 -0.000019 1.572152 18 1 0 -0.982328 -1.380676 -1.759361 19 1 0 -0.792573 2.295815 -0.286531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442902 1.391001 0.000000 4 C 2.789322 2.406387 1.403706 0.000000 5 C 2.406387 2.789323 2.433213 1.395994 0.000000 6 C 1.391001 2.442901 2.829623 2.433213 1.403706 7 C 1.496041 2.426847 3.722374 4.247830 3.803624 8 C 2.426846 1.496040 2.570333 3.803627 4.247838 9 H 3.434928 2.159802 1.087956 2.166975 3.418097 10 H 3.878082 3.391407 2.158325 1.089579 2.156959 11 H 3.391407 3.878083 3.417948 2.156959 1.089579 12 H 2.159802 3.434928 3.917557 3.418098 2.166975 13 H 2.184340 3.363845 4.539891 4.814520 4.095097 14 H 2.947051 2.179367 3.246367 4.499848 4.909513 15 S 2.517694 2.517687 3.730020 4.601126 4.601140 16 O 3.781655 3.781649 5.032556 6.002289 6.002302 17 O 3.018606 3.018606 3.858070 4.487724 4.487744 18 H 2.179371 2.947080 4.283983 4.909532 4.499845 19 H 3.363856 2.184344 2.760109 4.095114 4.814551 6 7 8 9 10 6 C 0.000000 7 C 2.570334 0.000000 8 C 3.722380 2.561994 0.000000 9 H 3.917557 4.576699 2.849947 0.000000 10 H 3.417949 5.329361 4.694943 2.487572 0.000000 11 H 2.158325 4.694941 5.329373 4.314296 2.482310 12 H 1.087956 2.849952 4.576706 5.005473 4.314297 13 H 2.760107 1.101319 3.602300 5.469061 5.873343 14 H 4.283949 2.880461 1.105717 3.441287 5.392678 15 S 3.730045 1.803679 1.803679 4.269820 5.573065 16 O 5.032578 2.696928 2.696921 5.446792 6.971591 17 O 3.858098 2.692256 2.692286 4.381639 5.330889 18 H 3.246351 1.105716 2.880482 5.065994 5.994623 19 H 4.539917 3.602306 1.101318 2.632025 4.806106 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 H 4.806091 2.632040 0.000000 14 H 5.994602 5.065951 3.965058 0.000000 15 S 5.573090 4.269859 2.480601 2.443925 0.000000 16 O 6.971614 5.446829 3.192432 2.885854 1.441747 17 O 5.330925 4.381683 3.005866 3.624931 1.445613 18 H 5.392665 3.441250 1.744365 2.761328 2.443929 19 H 5.873383 5.469091 4.591613 1.744364 2.480610 16 17 18 19 16 O 0.000000 17 O 2.458086 0.000000 18 H 2.885860 3.624908 0.000000 19 H 3.192422 3.005935 3.965076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763751 0.7491438 0.6784136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8714266030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824837764216E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139265 -0.000096941 0.004012601 2 6 -0.001139372 0.000096884 0.004013117 3 6 0.000007774 0.000101464 0.000275307 4 6 0.001465442 -0.000027397 -0.003212572 5 6 0.001464911 0.000027527 -0.003211665 6 6 0.000007357 -0.000101414 0.000275900 7 6 -0.000354621 -0.002247525 0.004609394 8 6 -0.000354980 0.002247228 0.004611442 9 1 0.000020872 0.000006598 -0.000027917 10 1 0.000229353 -0.000011558 -0.000522787 11 1 0.000229260 0.000011561 -0.000522600 12 1 0.000020816 -0.000006593 -0.000027828 13 1 0.000029458 0.000069485 0.000893614 14 1 0.000141070 0.000766646 0.000490060 15 16 -0.001865078 -0.000002053 -0.004560893 16 8 0.000217216 0.000000344 -0.005853738 17 8 0.000849266 0.000001832 -0.002625266 18 1 0.000141116 -0.000766430 0.000489802 19 1 0.000029406 -0.000069659 0.000894031 ------------------------------------------------------------------- Cartesian Forces: Max 0.005853738 RMS 0.001791572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348919 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85973 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689098 -0.712802 -0.523871 2 6 0 0.689098 0.712805 -0.523855 3 6 0 1.817923 1.415052 -0.115950 4 6 0 2.923696 0.697883 0.367184 5 6 0 2.923707 -0.697900 0.367142 6 6 0 1.817935 -1.415057 -0.116014 7 6 0 -0.682778 -1.286508 -0.687683 8 6 0 -0.682773 1.286513 -0.687688 9 1 0 1.826563 2.502968 -0.117139 10 1 0 3.782111 1.240979 0.761360 11 1 0 3.782134 -1.241006 0.761276 12 1 0 1.826586 -2.502973 -0.117252 13 1 0 -0.791570 -2.295476 -0.258360 14 1 0 -0.978345 1.403905 -1.746376 15 16 0 -1.625312 0.000006 0.148517 16 8 0 -3.010157 0.000016 -0.251860 17 8 0 -1.348974 -0.000016 1.567464 18 1 0 -0.978360 -1.403923 -1.746364 19 1 0 -0.791572 2.295491 -0.258391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443032 1.390604 0.000000 4 C 2.788806 2.405743 1.403740 0.000000 5 C 2.405743 2.788806 2.433249 1.395782 0.000000 6 C 1.390605 2.443032 2.830108 2.433249 1.403740 7 C 1.496000 2.430254 3.725426 4.249377 3.803399 8 C 2.430253 1.495999 2.568441 3.803402 4.249383 9 H 3.435176 2.159612 1.087951 2.167164 3.418158 10 H 3.877603 3.390792 2.158242 1.089589 2.156737 11 H 3.390792 3.877604 3.417937 2.156737 1.089589 12 H 2.159612 3.435176 3.918034 3.418158 2.167164 13 H 2.183513 3.363424 4.538474 4.811934 4.092283 14 H 2.958941 2.180033 3.236900 4.493498 4.910249 15 S 2.513304 2.513297 3.732045 4.607420 4.607433 16 O 3.777114 3.777107 5.033006 6.006733 6.006745 17 O 3.005909 3.005906 3.855585 4.492600 4.492619 18 H 2.180035 2.958967 4.292326 4.910266 4.493496 19 H 3.363434 2.183517 2.757702 4.092299 4.811961 6 7 8 9 10 6 C 0.000000 7 C 2.568442 0.000000 8 C 3.725430 2.573020 0.000000 9 H 3.918034 4.580658 2.846411 0.000000 10 H 3.417937 5.331336 4.694359 2.487678 0.000000 11 H 2.158242 4.694357 5.331345 4.314303 2.481984 12 H 1.087951 2.846416 4.580663 5.005940 4.314303 13 H 2.757701 1.101895 3.609266 5.468055 5.870681 14 H 4.292296 2.906288 1.105425 3.424888 5.383050 15 S 3.732068 1.800755 1.800755 4.272099 5.581739 16 O 5.033027 2.694769 2.694760 5.447639 6.978646 17 O 3.855614 2.680405 2.680428 4.380280 5.340216 18 H 3.236886 1.105424 2.906305 5.077968 5.995521 19 H 4.538498 3.609271 1.101894 2.630138 4.803172 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 4.803158 2.630153 0.000000 14 H 5.995501 5.077930 3.991804 0.000000 15 S 5.581760 4.272134 2.475866 2.445428 0.000000 16 O 6.978667 5.447674 3.192406 2.886649 1.441561 17 O 5.340250 4.380325 2.985545 3.617996 1.445605 18 H 5.383039 3.424856 1.744682 2.807827 2.445432 19 H 5.870716 5.468082 4.590967 1.744681 2.475873 16 17 18 19 16 O 0.000000 17 O 2.463629 0.000000 18 H 2.886656 3.617979 0.000000 19 H 3.192392 2.985598 3.991818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842976 0.7494969 0.6771729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9266922814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834131360825E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780468 -0.000072914 0.003446716 2 6 -0.000780511 0.000072855 0.003447063 3 6 0.000192188 0.000035169 0.000335473 4 6 0.001619531 -0.000017924 -0.003076766 5 6 0.001619079 0.000018027 -0.003076006 6 6 0.000191806 -0.000035164 0.000336035 7 6 -0.000165243 -0.001769288 0.003941616 8 6 -0.000165428 0.001769226 0.003943212 9 1 0.000023106 0.000002150 0.000008449 10 1 0.000229996 -0.000010392 -0.000502871 11 1 0.000229922 0.000010398 -0.000502715 12 1 0.000023055 -0.000002148 0.000008534 13 1 0.000033824 0.000071391 0.000730354 14 1 0.000132164 0.000609824 0.000427407 15 16 -0.002232628 -0.000001363 -0.003387395 16 8 0.000040505 0.000000019 -0.005430290 17 8 -0.000376899 0.000001298 -0.001806688 18 1 0.000132192 -0.000609636 0.000427191 19 1 0.000033810 -0.000071526 0.000730680 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430290 RMS 0.001561924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006621616 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10371 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687027 -0.712948 -0.513529 2 6 0 0.687027 0.712951 -0.513512 3 6 0 1.818779 1.415163 -0.114860 4 6 0 2.929125 0.697785 0.357482 5 6 0 2.929134 -0.697802 0.357442 6 6 0 1.818791 -1.415168 -0.114922 7 6 0 -0.683029 -1.291350 -0.675770 8 6 0 -0.683025 1.291355 -0.675770 9 1 0 1.827544 2.503082 -0.116350 10 1 0 3.791572 1.240875 0.742777 11 1 0 3.791592 -1.240902 0.742698 12 1 0 1.827565 -2.503087 -0.116461 13 1 0 -0.790374 -2.294796 -0.232101 14 1 0 -0.974094 1.424862 -1.733535 15 16 0 -1.628114 0.000005 0.145027 16 8 0 -3.010192 0.000016 -0.264500 17 8 0 -1.351284 -0.000013 1.563914 18 1 0 -0.974108 -1.424873 -1.733528 19 1 0 -0.790376 2.294808 -0.232120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443084 1.390283 0.000000 4 C 2.788518 2.405382 1.403782 0.000000 5 C 2.405382 2.788517 2.433224 1.395587 0.000000 6 C 1.390283 2.443083 2.830331 2.433224 1.403783 7 C 1.495969 2.433229 3.728120 4.251109 3.803623 8 C 2.433228 1.495969 2.566900 3.803625 4.251114 9 H 3.435314 2.159418 1.087955 2.167278 3.418133 10 H 3.877361 3.390452 2.158200 1.089593 2.156560 11 H 3.390452 3.877361 3.417905 2.156559 1.089593 12 H 2.159418 3.435313 3.918260 3.418134 2.167278 13 H 2.182695 3.362804 4.537094 4.810179 4.090561 14 H 2.969507 2.180504 3.228056 4.487327 4.910506 15 S 2.510354 2.510348 3.735142 4.615242 4.615254 16 O 3.773561 3.773555 5.034282 6.012423 6.012434 17 O 2.996458 2.996453 3.856204 4.501589 4.501607 18 H 2.180506 2.969529 4.299548 4.910522 4.487325 19 H 3.362813 2.182698 2.755942 4.090574 4.810203 6 7 8 9 10 6 C 0.000000 7 C 2.566901 0.000000 8 C 3.728123 2.582705 0.000000 9 H 3.918260 4.584064 2.843271 0.000000 10 H 3.417906 5.333525 4.694342 2.487704 0.000000 11 H 2.158200 4.694340 5.333533 4.314263 2.481777 12 H 1.087955 2.843276 4.584068 5.006169 4.314263 13 H 2.755942 1.102392 3.615086 5.466857 5.869036 14 H 4.299521 2.929401 1.105174 3.409842 5.373783 15 S 3.735163 1.798469 1.798468 4.274961 5.591964 16 O 5.034302 2.693039 2.693029 5.448943 6.987012 17 O 3.856233 2.670263 2.670279 4.381064 5.353788 18 H 3.228043 1.105174 2.929416 5.088551 5.995832 19 H 4.537114 3.615090 1.102392 2.628743 4.801609 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 4.801597 2.628757 0.000000 14 H 5.995814 5.088517 4.015459 0.000000 15 S 5.591983 4.274993 2.471871 2.446825 0.000000 16 O 6.987030 5.448976 3.192930 2.886857 1.441476 17 O 5.353819 4.381110 2.967544 3.611885 1.445640 18 H 5.373774 3.409813 1.744938 2.849734 2.446829 19 H 5.869067 5.466881 4.589603 1.744937 2.471875 16 17 18 19 16 O 0.000000 17 O 2.468820 0.000000 18 H 2.886865 3.611872 0.000000 19 H 3.192914 2.967584 4.015471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919528 0.7492727 0.6756108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9448114076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842282227198E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492631 -0.000054993 0.002996406 2 6 -0.000492627 0.000054957 0.002996626 3 6 0.000348168 -0.000008135 0.000342857 4 6 0.001710022 -0.000010809 -0.002943373 5 6 0.001709645 0.000010881 -0.002942744 6 6 0.000347807 0.000008120 0.000343396 7 6 -0.000031787 -0.001345125 0.003400722 8 6 -0.000031862 0.001345215 0.003401960 9 1 0.000028286 -0.000000920 0.000029597 10 1 0.000225082 -0.000009585 -0.000480547 11 1 0.000225024 0.000009587 -0.000480419 12 1 0.000028239 0.000000918 0.000029677 13 1 0.000032323 0.000068484 0.000597135 14 1 0.000121906 0.000477035 0.000368959 15 16 -0.002375533 -0.000000855 -0.002473652 16 8 -0.000028725 -0.000000193 -0.005010695 17 8 -0.001477587 0.000000879 -0.001142072 18 1 0.000121921 -0.000476877 0.000368783 19 1 0.000032329 -0.000068585 0.000597383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010695 RMS 0.001397134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006475822 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34765 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685621 -0.713057 -0.503442 2 6 0 0.685621 0.713060 -0.503424 3 6 0 1.820222 1.415175 -0.113697 4 6 0 2.935392 0.697696 0.347154 5 6 0 2.935400 -0.697713 0.347116 6 6 0 1.820233 -1.415181 -0.113757 7 6 0 -0.682903 -1.295405 -0.664260 8 6 0 -0.682899 1.295411 -0.664256 9 1 0 1.828876 2.503106 -0.114862 10 1 0 3.801931 1.240823 0.723103 11 1 0 3.801948 -1.240850 0.723030 12 1 0 1.828894 -2.503111 -0.114970 13 1 0 -0.789111 -2.293815 -0.208089 14 1 0 -0.969653 1.443121 -1.721114 15 16 0 -1.631326 0.000004 0.142223 16 8 0 -3.010332 0.000015 -0.277502 17 8 0 -1.356563 -0.000011 1.561561 18 1 0 -0.969666 -1.443126 -1.721113 19 1 0 -0.789113 2.293824 -0.208097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426118 0.000000 3 C 2.443071 1.390026 0.000000 4 C 2.788406 2.405242 1.403839 0.000000 5 C 2.405242 2.788406 2.433160 1.395409 0.000000 6 C 1.390027 2.443070 2.830356 2.433161 1.403839 7 C 1.495944 2.435705 3.730416 4.252937 3.804239 8 C 2.435704 1.495943 2.565751 3.804240 4.252941 9 H 3.435365 2.159231 1.087966 2.167335 3.418050 10 H 3.877299 3.390323 2.158194 1.089594 2.156424 11 H 3.390323 3.877299 3.417868 2.156424 1.089594 12 H 2.159231 3.435365 3.918297 3.418050 2.167335 13 H 2.181940 3.362046 4.535872 4.809299 4.089960 14 H 2.978550 2.180754 3.219934 4.481380 4.910212 15 S 2.508701 2.508695 3.739170 4.624250 4.624260 16 O 3.770887 3.770881 5.036245 6.019019 6.019028 17 O 2.990516 2.990510 3.860208 4.514694 4.514711 18 H 2.180756 2.978570 4.305479 4.910227 4.481379 19 H 3.362054 2.181943 2.754917 4.089971 4.809320 6 7 8 9 10 6 C 0.000000 7 C 2.565752 0.000000 8 C 3.730418 2.590816 0.000000 9 H 3.918297 4.586890 2.840664 0.000000 10 H 3.417868 5.335819 4.694832 2.487668 0.000000 11 H 2.158194 4.694831 5.335825 4.314196 2.481673 12 H 1.087966 2.840669 4.586893 5.006218 4.314196 13 H 2.754917 1.102812 3.619656 5.465619 5.868428 14 H 4.305455 2.949354 1.104986 3.396377 5.364992 15 S 3.739188 1.796665 1.796664 4.278388 5.603332 16 O 5.036263 2.691584 2.691574 5.450674 6.996266 17 O 3.860237 2.661981 2.661992 4.384405 5.371475 18 H 3.219923 1.104985 2.949366 5.097511 5.995491 19 H 4.535890 3.619659 1.102811 2.627994 4.801419 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 4.801410 2.628008 0.000000 14 H 5.995474 5.097481 4.035657 0.000000 15 S 5.603349 4.278418 2.468531 2.447943 0.000000 16 O 6.996283 5.450704 3.193790 2.886336 1.441467 17 O 5.371504 4.384450 2.952151 3.606700 1.445688 18 H 5.364984 3.396352 1.745140 2.886246 2.447946 19 H 5.868455 5.465641 4.587639 1.745139 2.468534 16 17 18 19 16 O 0.000000 17 O 2.473278 0.000000 18 H 2.886344 3.606690 0.000000 19 H 3.193774 2.952181 4.035667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992542 0.7485109 0.6737832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9287615633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849598949167E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271766 -0.000040993 0.002646769 2 6 -0.000271733 0.000040991 0.002646900 3 6 0.000471880 -0.000033190 0.000313425 4 6 0.001744039 -0.000005157 -0.002814552 5 6 0.001743723 0.000005197 -0.002814029 6 6 0.000471541 0.000033171 0.000313932 7 6 0.000067787 -0.001004896 0.002975014 8 6 0.000067768 0.001005069 0.002975975 9 1 0.000034829 -0.000002911 0.000038187 10 1 0.000216707 -0.000009054 -0.000457556 11 1 0.000216660 0.000009054 -0.000457452 12 1 0.000034781 0.000002909 0.000038261 13 1 0.000029736 0.000061602 0.000493061 14 1 0.000112037 0.000371664 0.000317336 15 16 -0.002391972 -0.000000512 -0.001767200 16 8 -0.000031650 -0.000000303 -0.004636445 17 8 -0.002386165 0.000000567 -0.000622073 18 1 0.000112046 -0.000371534 0.000317196 19 1 0.000029754 -0.000061672 0.000493250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636445 RMS 0.001286945 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005938659 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59162 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684828 -0.713131 -0.493689 2 6 0 0.684828 0.713134 -0.493671 3 6 0 1.822198 1.415123 -0.112598 4 6 0 2.942243 0.697618 0.336433 5 6 0 2.942250 -0.697634 0.336398 6 6 0 1.822207 -1.415128 -0.112657 7 6 0 -0.682438 -1.298689 -0.653241 8 6 0 -0.682435 1.298695 -0.653234 9 1 0 1.830612 2.503070 -0.113069 10 1 0 3.812820 1.240810 0.702830 11 1 0 3.812835 -1.240836 0.702760 12 1 0 1.830628 -2.503075 -0.113173 13 1 0 -0.787821 -2.292634 -0.186414 14 1 0 -0.965117 1.458664 -1.709279 15 16 0 -1.634777 0.000003 0.140077 16 8 0 -3.010444 0.000014 -0.290620 17 8 0 -1.364626 -0.000010 1.560341 18 1 0 -0.965129 -1.458663 -1.709283 19 1 0 -0.787823 2.292643 -0.186415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426266 0.000000 3 C 2.443012 1.389826 0.000000 4 C 2.788412 2.405252 1.403903 0.000000 5 C 2.405253 2.788411 2.433075 1.395252 0.000000 6 C 1.389826 2.443011 2.830251 2.433076 1.403903 7 C 1.495912 2.437686 3.732328 4.254764 3.805131 8 C 2.437685 1.495911 2.564962 3.805132 4.254767 9 H 3.435352 2.159062 1.087980 2.167357 3.417934 10 H 3.877354 3.390338 2.158213 1.089590 2.156323 11 H 3.390338 3.877354 3.417830 2.156323 1.089590 12 H 2.159062 3.435352 3.918207 3.417934 2.167357 13 H 2.181271 3.361212 4.534877 4.809196 4.090329 14 H 2.986080 2.180788 3.212540 4.475667 4.909372 15 S 2.508144 2.508138 3.743939 4.634041 4.634050 16 O 3.768932 3.768926 5.038715 6.026137 6.026146 17 O 2.987950 2.987943 3.867451 4.531419 4.531435 18 H 2.180790 2.986097 4.310132 4.909385 4.475666 19 H 3.361220 2.181274 2.754578 4.090338 4.809213 6 7 8 9 10 6 C 0.000000 7 C 2.564964 0.000000 8 C 3.732330 2.597383 0.000000 9 H 3.918207 4.589181 2.838609 0.000000 10 H 3.417831 5.338102 4.695697 2.487597 0.000000 11 H 2.158213 4.695697 5.338107 4.314119 2.481646 12 H 1.087980 2.838613 4.589184 5.006146 4.314119 13 H 2.754579 1.103160 3.623075 5.464463 5.868721 14 H 4.310111 2.966162 1.104867 3.384490 5.356716 15 S 3.743956 1.795244 1.795243 4.282329 5.615390 16 O 5.038731 2.690304 2.690295 5.452764 7.005958 17 O 3.867478 2.655540 2.655548 4.390359 5.392672 18 H 3.212530 1.104866 2.966172 5.104840 5.994517 19 H 4.534894 3.623078 1.103159 2.627900 4.802397 11 12 13 14 15 11 H 0.000000 12 H 2.487597 0.000000 13 H 4.802390 2.627913 0.000000 14 H 5.994502 5.104814 4.052504 0.000000 15 S 5.615404 4.282356 2.465789 2.448725 0.000000 16 O 7.005972 5.452791 3.194863 2.885067 1.441513 17 O 5.392699 4.390403 2.939385 3.602465 1.445729 18 H 5.356710 3.384468 1.745301 2.917327 2.448727 19 H 5.868744 5.464482 4.585277 1.745300 2.465791 16 17 18 19 16 O 0.000000 17 O 2.476847 0.000000 18 H 2.885074 3.602458 0.000000 19 H 3.194847 2.939407 4.052513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060977 0.7472989 0.6717638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8835426708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856337535812E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108912 -0.000029925 0.002377686 2 6 -0.000108867 0.000029957 0.002377765 3 6 0.000563418 -0.000045802 0.000262737 4 6 0.001735683 -0.000000895 -0.002692117 5 6 0.001735413 0.000000911 -0.002691679 6 6 0.000563099 0.000045786 0.000263212 7 6 0.000141388 -0.000748946 0.002652512 8 6 0.000141396 0.000749152 0.002653262 9 1 0.000041251 -0.000004035 0.000038322 10 1 0.000206687 -0.000008597 -0.000434860 11 1 0.000206649 0.000008594 -0.000434774 12 1 0.000041204 0.000004033 0.000038393 13 1 0.000027728 0.000053558 0.000415189 14 1 0.000103171 0.000292443 0.000275155 15 16 -0.002343068 -0.000000301 -0.001229921 16 8 0.000002724 -0.000000339 -0.004325461 17 8 -0.003079890 0.000000349 -0.000235801 18 1 0.000103177 -0.000292336 0.000275045 19 1 0.000027748 -0.000053605 0.000415335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004325461 RMS 0.001216003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005228440 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83566 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684551 -0.713174 -0.484308 2 6 0 0.684551 0.713177 -0.484290 3 6 0 1.824611 1.415032 -0.111662 4 6 0 2.949427 0.697551 0.325534 5 6 0 2.949432 -0.697567 0.325500 6 6 0 1.824619 -1.415038 -0.111719 7 6 0 -0.681693 -1.301306 -0.642707 8 6 0 -0.681689 1.301313 -0.642697 9 1 0 1.832743 2.502997 -0.111289 10 1 0 3.823904 1.240822 0.682381 11 1 0 3.823917 -1.240848 0.682315 12 1 0 1.832758 -2.503002 -0.111390 13 1 0 -0.786507 -2.291341 -0.166848 14 1 0 -0.960573 1.471810 -1.698046 15 16 0 -1.638336 0.000003 0.138511 16 8 0 -3.010434 0.000013 -0.303697 17 8 0 -1.375023 -0.000009 1.560081 18 1 0 -0.960585 -1.471805 -1.698053 19 1 0 -0.786507 2.291348 -0.166842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426351 0.000000 3 C 2.442921 1.389672 0.000000 4 C 2.788486 2.405352 1.403969 0.000000 5 C 2.405353 2.788485 2.432984 1.395118 0.000000 6 C 1.389672 2.442921 2.830070 2.432984 1.403969 7 C 1.495865 2.439234 3.733907 4.256519 3.806179 8 C 2.439233 1.495864 2.564463 3.806180 4.256521 9 H 3.435294 2.158919 1.087995 2.167356 3.417805 10 H 3.877474 3.390438 2.158247 1.089585 2.156251 11 H 3.390438 3.877474 3.417795 2.156250 1.089585 12 H 2.158919 3.435294 3.918043 3.417805 2.167356 13 H 2.180688 3.360343 4.534113 4.809689 4.091425 14 H 2.992282 2.180634 3.205790 4.470174 4.908063 15 S 2.508452 2.508447 3.749253 4.644257 4.644264 16 O 3.767516 3.767510 5.041510 6.033443 6.033450 17 O 2.988307 2.988300 3.877464 4.550996 4.551010 18 H 2.180635 2.992297 4.313674 4.908075 4.470173 19 H 3.360350 2.180690 2.754798 4.091433 4.809705 6 7 8 9 10 6 C 0.000000 7 C 2.564465 0.000000 8 C 3.733909 2.602620 0.000000 9 H 3.918043 4.591026 2.837042 0.000000 10 H 3.417796 5.340289 4.696793 2.487513 0.000000 11 H 2.158247 4.696793 5.340293 4.314041 2.481669 12 H 1.087995 2.837047 4.591029 5.005999 4.314042 13 H 2.754800 1.103447 3.625546 5.463445 5.869689 14 H 4.313655 2.980216 1.104811 3.373983 5.348927 15 S 3.749268 1.794122 1.794120 4.286697 5.627744 16 O 5.041524 2.689126 2.689118 5.455119 7.015707 17 O 3.877490 2.650728 2.650733 4.398668 5.416536 18 H 3.205782 1.104811 2.980225 5.110729 5.993009 19 H 4.534127 3.625549 1.103447 2.628375 4.804235 11 12 13 14 15 11 H 0.000000 12 H 2.487513 0.000000 13 H 4.804230 2.628388 0.000000 14 H 5.992995 5.110705 4.066469 0.000000 15 S 5.627757 4.286721 2.463557 2.449188 0.000000 16 O 7.015720 5.455142 3.196074 2.883110 1.441597 17 O 5.416561 4.398710 2.928966 3.599085 1.445752 18 H 5.348922 3.373964 1.745432 2.943615 2.449190 19 H 5.869709 5.463462 4.582689 1.745431 2.463558 16 17 18 19 16 O 0.000000 17 O 2.479565 0.000000 18 H 2.883116 3.599081 0.000000 19 H 3.196060 2.928982 4.066477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124374 0.7457469 0.6696256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8155386104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000412 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862680362436E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.98D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007264 -0.000021212 0.002168955 2 6 0.000007315 0.000021267 0.002168994 3 6 0.000626284 -0.000051136 0.000203672 4 6 0.001699197 0.000002231 -0.002577538 5 6 0.001698962 -0.000002231 -0.002577160 6 6 0.000625988 0.000051128 0.000204108 7 6 0.000193721 -0.000564775 0.002415597 8 6 0.000193738 0.000564984 0.002416195 9 1 0.000046641 -0.000004542 0.000033796 10 1 0.000196192 -0.000008097 -0.000413124 11 1 0.000196159 0.000008093 -0.000413051 12 1 0.000046596 0.000004540 0.000033861 13 1 0.000026628 0.000046567 0.000358830 14 1 0.000095430 0.000235269 0.000243191 15 16 -0.002264472 -0.000000177 -0.000828710 16 8 0.000055865 -0.000000330 -0.004076655 17 8 -0.003573592 0.000000201 0.000036989 18 1 0.000095435 -0.000235182 0.000243105 19 1 0.000026647 -0.000046599 0.000358945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076655 RMS 0.001168837 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004586964 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07979 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684679 -0.713191 -0.475292 2 6 0 0.684679 0.713194 -0.475274 3 6 0 1.827357 1.414921 -0.110939 4 6 0 2.956747 0.697495 0.314601 5 6 0 2.956752 -0.697511 0.314569 6 6 0 1.827363 -1.414927 -0.110994 7 6 0 -0.680729 -1.303400 -0.632574 8 6 0 -0.680725 1.303408 -0.632562 9 1 0 1.835217 2.502902 -0.109721 10 1 0 3.834947 1.240848 0.662038 11 1 0 3.834958 -1.240874 0.661975 12 1 0 1.835229 -2.502907 -0.109818 13 1 0 -0.785152 -2.289984 -0.148968 14 1 0 -0.956089 1.483052 -1.687316 15 16 0 -1.641921 0.000003 0.137424 16 8 0 -3.010246 0.000012 -0.316669 17 8 0 -1.387228 -0.000008 1.560567 18 1 0 -0.956101 -1.483042 -1.687326 19 1 0 -0.785152 2.289991 -0.148956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426384 0.000000 3 C 2.442811 1.389559 0.000000 4 C 2.788594 2.405502 1.404032 0.000000 5 C 2.405502 2.788593 2.432891 1.395005 0.000000 6 C 1.389559 2.442810 2.829848 2.432892 1.404033 7 C 1.495802 2.440437 3.735220 4.258163 3.807289 8 C 2.440437 1.495802 2.564177 3.807290 4.258166 9 H 3.435205 2.158801 1.088010 2.167343 3.417675 10 H 3.877625 3.390587 2.158289 1.089578 2.156200 11 H 3.390587 3.877624 3.417763 2.156199 1.089578 12 H 2.158801 3.435204 3.917837 3.417676 2.167343 13 H 2.180176 3.359458 4.533539 4.810586 4.093004 14 H 2.997433 2.180332 3.199559 4.464869 4.906396 15 S 2.509409 2.509404 3.754939 4.654635 4.654642 16 O 3.766469 3.766465 5.044472 6.040694 6.040700 17 O 2.991012 2.991004 3.889668 4.572642 4.572656 18 H 2.180334 2.997446 4.316344 4.906407 4.464869 19 H 3.359464 2.180178 2.755430 4.093011 4.810599 6 7 8 9 10 6 C 0.000000 7 C 2.564179 0.000000 8 C 3.735222 2.606808 0.000000 9 H 3.917837 4.592526 2.835862 0.000000 10 H 3.417764 5.342336 4.697999 2.487430 0.000000 11 H 2.158289 4.697999 5.342339 4.313970 2.481722 12 H 1.088010 2.835866 4.592529 5.005810 4.313970 13 H 2.755432 1.103688 3.627290 5.462567 5.871100 14 H 4.316327 2.992093 1.104809 3.364564 5.341549 15 S 3.754952 1.793222 1.793220 4.291395 5.640124 16 O 5.044484 2.687997 2.687991 5.457637 7.025255 17 O 3.889692 2.647232 2.647235 4.408920 5.442259 18 H 3.199552 1.104809 2.992100 5.115471 5.991096 19 H 4.533552 3.627293 1.103687 2.629297 4.806633 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806628 2.629309 0.000000 14 H 5.991083 5.115450 4.078178 0.000000 15 S 5.640135 4.291417 2.461729 2.449382 0.000000 16 O 7.025265 5.457657 3.197382 2.880562 1.441705 17 O 5.442282 4.408959 2.920444 3.596400 1.445754 18 H 5.341545 3.364547 1.745543 2.966095 2.449384 19 H 5.871118 5.462582 4.579975 1.745543 2.461730 16 17 18 19 16 O 0.000000 17 O 2.481573 0.000000 18 H 2.880567 3.596397 0.000000 19 H 3.197370 2.920456 4.078184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182899 0.7439593 0.6674265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7310281594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868741082140E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088092 -0.000014465 0.002003832 2 6 0.000088142 0.000014535 0.002003850 3 6 0.000665626 -0.000052786 0.000144800 4 6 0.001645667 0.000004493 -0.002471473 5 6 0.001645464 -0.000004499 -0.002471142 6 6 0.000665353 0.000052783 0.000145202 7 6 0.000229270 -0.000436205 0.002244278 8 6 0.000229290 0.000436401 0.002244763 9 1 0.000050657 -0.000004685 0.000027297 10 1 0.000185751 -0.000007560 -0.000392803 11 1 0.000185722 0.000007556 -0.000392740 12 1 0.000050616 0.000004684 0.000027357 13 1 0.000026295 0.000041438 0.000318921 14 1 0.000088687 0.000195173 0.000220295 15 16 -0.002174593 -0.000000109 -0.000533312 16 8 0.000117027 -0.000000295 -0.003879034 17 8 -0.003902070 0.000000102 0.000220670 18 1 0.000088693 -0.000195102 0.000220226 19 1 0.000026312 -0.000041461 0.000319013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902070 RMS 0.001134023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004119750 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32399 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685112 -0.713185 -0.466606 2 6 0 0.685113 0.713189 -0.466588 3 6 0 1.830343 1.414799 -0.110441 4 6 0 2.964076 0.697448 0.303716 5 6 0 2.964080 -0.697465 0.303685 6 6 0 1.830348 -1.414805 -0.110495 7 6 0 -0.679602 -1.305108 -0.622731 8 6 0 -0.679599 1.305117 -0.622717 9 1 0 1.837965 2.502795 -0.108456 10 1 0 3.845804 1.240884 0.641944 11 1 0 3.845813 -1.240910 0.641885 12 1 0 1.837975 -2.502800 -0.108550 13 1 0 -0.783742 -2.288585 -0.132315 14 1 0 -0.951705 1.492895 -1.676940 15 16 0 -1.645482 0.000002 0.136715 16 8 0 -3.009846 0.000011 -0.329531 17 8 0 -1.400770 -0.000008 1.561593 18 1 0 -0.951717 -1.492881 -1.676953 19 1 0 -0.783741 2.288592 -0.132299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426374 0.000000 3 C 2.442689 1.389479 0.000000 4 C 2.788720 2.405678 1.404090 0.000000 5 C 2.405679 2.788719 2.432801 1.394913 0.000000 6 C 1.389479 2.442688 2.829604 2.432801 1.404090 7 C 1.495725 2.441383 3.736331 4.259687 3.808398 8 C 2.441383 1.495725 2.564033 3.808399 4.259689 9 H 3.435094 2.158707 1.088024 2.167323 3.417551 10 H 3.877788 3.390763 2.158335 1.089571 2.156166 11 H 3.390763 3.877788 3.417734 2.156166 1.089571 12 H 2.158707 3.435093 3.917608 3.417552 2.167323 13 H 2.179717 3.358559 4.533098 4.811721 4.094866 14 H 3.001811 2.179924 3.193715 4.459717 4.904480 15 S 2.510837 2.510832 3.760864 4.665013 4.665019 16 O 3.765655 3.765651 5.047481 6.047740 6.047746 17 O 2.995517 2.995509 3.903521 4.595714 4.595726 18 H 2.179925 3.001823 4.318382 4.904490 4.459717 19 H 3.358564 2.179719 2.756343 4.094872 4.811733 6 7 8 9 10 6 C 0.000000 7 C 2.564035 0.000000 8 C 3.736332 2.610225 0.000000 9 H 3.917608 4.593773 2.834964 0.000000 10 H 3.417734 5.344229 4.699230 2.487355 0.000000 11 H 2.158335 4.699230 5.344232 4.313906 2.481794 12 H 1.088024 2.834968 4.593776 5.005595 4.313907 13 H 2.756345 1.103893 3.628503 5.461798 5.872761 14 H 4.318367 3.002368 1.104848 3.355935 5.334494 15 S 3.760876 1.792483 1.792482 4.296333 5.652368 16 O 5.047491 2.686883 2.686878 5.460226 7.034449 17 O 3.903544 2.644739 2.644741 4.420689 5.469196 18 H 3.193709 1.104848 3.002375 5.119368 5.988903 19 H 4.533110 3.628505 1.103892 2.630550 4.809348 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 4.809344 2.630561 0.000000 14 H 5.988891 5.119349 4.088235 0.000000 15 S 5.652378 4.296352 2.460204 2.449367 0.000000 16 O 7.034458 5.460244 3.198766 2.877526 1.441831 17 O 5.469217 4.420726 2.913354 3.594234 1.445740 18 H 5.334490 3.355920 1.745642 2.985776 2.449368 19 H 5.872777 5.461812 4.577176 1.745641 2.460204 16 17 18 19 16 O 0.000000 17 O 2.483038 0.000000 18 H 2.877529 3.594232 0.000000 19 H 3.198757 2.913363 4.088240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4237063 0.7420199 0.6652067 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6352349601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874584130479E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143206 -0.000009328 0.001869898 2 6 0.000143254 0.000009402 0.001869901 3 6 0.000686720 -0.000052793 0.000090795 4 6 0.001582622 0.000006153 -0.002373802 5 6 0.001582445 -0.000006159 -0.002373511 6 6 0.000686474 0.000052795 0.000091162 7 6 0.000252227 -0.000348191 0.002120356 8 6 0.000252244 0.000348366 0.002120756 9 1 0.000053317 -0.000004654 0.000020422 10 1 0.000175569 -0.000007035 -0.000374110 11 1 0.000175544 0.000007031 -0.000374055 12 1 0.000053279 0.000004654 0.000020476 13 1 0.000026470 0.000038057 0.000290983 14 1 0.000082750 0.000167581 0.000204431 15 16 -0.002081965 -0.000000071 -0.000317879 16 8 0.000180488 -0.000000249 -0.003719321 17 8 -0.004103883 0.000000036 0.000338068 18 1 0.000082755 -0.000167523 0.000204375 19 1 0.000026484 -0.000038074 0.000291057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103883 RMS 0.001104797 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003817054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56824 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685769 -0.713163 -0.458204 2 6 0 0.685770 0.713166 -0.458186 3 6 0 1.833496 1.414671 -0.110160 4 6 0 2.971335 0.697411 0.292911 5 6 0 2.971339 -0.697427 0.292881 6 6 0 1.833500 -1.414677 -0.110211 7 6 0 -0.678357 -1.306545 -0.613073 8 6 0 -0.678353 1.306554 -0.613057 9 1 0 1.840920 2.502680 -0.107519 10 1 0 3.856403 1.240925 0.622151 11 1 0 3.856410 -1.240951 0.622094 12 1 0 1.840928 -2.502685 -0.107611 13 1 0 -0.782265 -2.287147 -0.116486 14 1 0 -0.947443 1.501769 -1.666775 15 16 0 -1.648995 0.000002 0.136296 16 8 0 -3.009219 0.000011 -0.342307 17 8 0 -1.415283 -0.000008 1.562992 18 1 0 -0.947454 -1.501752 -1.666790 19 1 0 -0.782263 2.287153 -0.116465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426329 0.000000 3 C 2.442558 1.389426 0.000000 4 C 2.788854 2.405868 1.404139 0.000000 5 C 2.405869 2.788853 2.432712 1.394838 0.000000 6 C 1.389427 2.442557 2.829348 2.432713 1.404139 7 C 1.495636 2.442144 3.737291 4.261091 3.809469 8 C 2.442143 1.495636 2.563977 3.809469 4.261093 9 H 3.434967 2.158633 1.088037 2.167297 3.417434 10 H 3.877956 3.390954 2.158383 1.089564 2.156146 11 H 3.390954 3.877955 3.417705 2.156146 1.089564 12 H 2.158633 3.434966 3.917364 3.417434 2.167297 13 H 2.179294 3.357643 4.532737 4.812973 4.096868 14 H 3.005653 2.179442 3.188143 4.454681 4.902404 15 S 2.512601 2.512597 3.766932 4.675293 4.675298 16 O 3.764968 3.764965 5.050450 6.054494 6.054498 17 O 3.001373 3.001366 3.918586 4.619731 4.619742 18 H 2.179443 3.005663 4.319989 4.902413 4.454681 19 H 3.357648 2.179295 2.757437 4.096873 4.812983 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737292 2.613099 0.000000 9 H 3.917364 4.594837 2.834259 0.000000 10 H 3.417705 5.345973 4.700431 2.487290 0.000000 11 H 2.158383 4.700431 5.345976 4.313850 2.481875 12 H 1.088037 2.834262 4.594840 5.005365 4.313850 13 H 2.757439 1.104073 3.629334 5.461100 5.874530 14 H 4.319975 3.011531 1.104916 3.347846 5.327678 15 S 3.766942 1.791859 1.791858 4.301436 5.664393 16 O 5.050459 2.685762 2.685758 5.462813 7.043210 17 O 3.918607 2.642982 2.642983 4.433611 5.496887 18 H 3.188138 1.104916 3.011537 5.122678 5.986532 19 H 4.532747 3.629336 1.104072 2.632037 4.812210 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 4.812206 2.632048 0.000000 14 H 5.986521 5.122661 4.097141 0.000000 15 S 5.664402 4.301453 2.458896 2.449193 0.000000 16 O 7.043218 5.462828 3.200220 2.874093 1.441967 17 O 5.496906 4.433645 2.907294 3.592436 1.445711 18 H 5.327675 3.347832 1.745731 3.003521 2.449194 19 H 5.874544 5.461113 4.574300 1.745731 2.458897 16 17 18 19 16 O 0.000000 17 O 2.484108 0.000000 18 H 2.874095 3.592435 0.000000 19 H 3.200212 2.907300 4.097146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287473 0.7399902 0.6629916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5321110165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880244358269E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180024 -0.000005471 0.001758419 2 6 0.000180067 0.000005543 0.001758414 3 6 0.000694145 -0.000052151 0.000043617 4 6 0.001514889 0.000007381 -0.002283894 5 6 0.001514733 -0.000007385 -0.002283636 6 6 0.000693925 0.000052159 0.000043952 7 6 0.000266082 -0.000288633 0.002029263 8 6 0.000266097 0.000288784 0.002029597 9 1 0.000054799 -0.000004552 0.000013990 10 1 0.000165722 -0.000006560 -0.000357043 11 1 0.000165701 0.000006556 -0.000356995 12 1 0.000054765 0.000004552 0.000014039 13 1 0.000026913 0.000036010 0.000271452 14 1 0.000077461 0.000148818 0.000193589 15 16 -0.001990180 -0.000000051 -0.000161648 16 8 0.000243247 -0.000000201 -0.003585913 17 8 -0.004212780 -0.000000008 0.000407740 18 1 0.000077465 -0.000148769 0.000193543 19 1 0.000026925 -0.000036023 0.000271514 ------------------------------------------------------------------- Cartesian Forces: Max 0.004212780 RMS 0.001077728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003632805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81251 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686590 -0.713126 -0.450042 2 6 0 0.686591 0.713130 -0.450023 3 6 0 1.836758 1.414539 -0.110075 4 6 0 2.978481 0.697381 0.282196 5 6 0 2.978484 -0.697398 0.282167 6 6 0 1.836761 -1.414544 -0.110126 7 6 0 -0.677026 -1.307796 -0.603510 8 6 0 -0.677021 1.307806 -0.603493 9 1 0 1.844025 2.502559 -0.106898 10 1 0 3.866711 1.240969 0.602658 11 1 0 3.866717 -1.240995 0.602604 12 1 0 1.844031 -2.502565 -0.106987 13 1 0 -0.780713 -2.285666 -0.101160 14 1 0 -0.943309 1.510009 -1.656699 15 16 0 -1.652449 0.000002 0.136099 16 8 0 -3.008356 0.000010 -0.355023 17 8 0 -1.430493 -0.000008 1.564632 18 1 0 -0.943320 -1.509990 -1.656717 19 1 0 -0.780710 2.285672 -0.101136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426257 0.000000 3 C 2.442422 1.389397 0.000000 4 C 2.788991 2.406066 1.404181 0.000000 5 C 2.406066 2.788990 2.432626 1.394779 0.000000 6 C 1.389397 2.442422 2.829084 2.432626 1.404181 7 C 1.495537 2.442776 3.738141 4.262387 3.810480 8 C 2.442776 1.495537 2.563970 3.810480 4.262388 9 H 3.434828 2.158575 1.088049 2.167268 3.417322 10 H 3.878123 3.391152 2.158431 1.089558 2.156137 11 H 3.391153 3.878122 3.417675 2.156137 1.089558 12 H 2.158575 3.434827 3.917112 3.417323 2.167268 13 H 2.178893 3.356704 4.532411 4.814257 4.098914 14 H 3.009140 2.178912 3.182756 4.449732 4.900235 15 S 2.514601 2.514597 3.773074 4.685424 4.685428 16 O 3.764335 3.764333 5.053318 6.060907 6.060911 17 O 3.008236 3.008230 3.934529 4.644356 4.644367 18 H 2.178913 3.009150 4.321320 4.900244 4.449732 19 H 3.356709 2.178894 2.758639 4.098918 4.814266 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738142 2.615603 0.000000 9 H 3.917112 4.595773 2.833676 0.000000 10 H 3.417676 5.347578 4.701571 2.487235 0.000000 11 H 2.158431 4.701571 5.347580 4.313800 2.481964 12 H 1.088049 2.833678 4.595775 5.005124 4.313800 13 H 2.758641 1.104235 3.629894 5.460438 5.876313 14 H 4.321307 3.019957 1.105006 3.340101 5.321031 15 S 3.773083 1.791315 1.791314 4.306643 5.676161 16 O 5.053326 2.684624 2.684621 5.465339 7.051502 17 O 3.934549 2.641754 2.641754 4.447396 5.525014 18 H 3.182751 1.105006 3.019962 5.125601 5.984057 19 H 4.532421 3.629896 1.104235 2.633687 4.815106 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815104 2.633697 0.000000 14 H 5.984048 5.125585 4.105276 0.000000 15 S 5.676169 4.306658 2.457742 2.448903 0.000000 16 O 7.051509 5.465351 3.201743 2.870345 1.442111 17 O 5.525032 4.447427 2.901949 3.590888 1.445673 18 H 5.321028 3.340088 1.745815 3.019999 2.448904 19 H 5.876326 5.460450 4.571338 1.745814 2.457742 16 17 18 19 16 O 0.000000 17 O 2.484900 0.000000 18 H 2.870346 3.590887 0.000000 19 H 3.201737 2.901954 4.105280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334690 0.7379133 0.6607972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4245054082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885740490249E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203989 -0.000002605 0.001663386 2 6 0.000204030 0.000002669 0.001663375 3 6 0.000691609 -0.000051288 0.000003688 4 6 0.001445431 0.000008345 -0.002200851 5 6 0.001445296 -0.000008344 -0.002200622 6 6 0.000691415 0.000051300 0.000003993 7 6 0.000273460 -0.000248605 0.001960190 8 6 0.000273472 0.000248731 0.001960473 9 1 0.000055328 -0.000004437 0.000008336 10 1 0.000156264 -0.000006145 -0.000341501 11 1 0.000156246 0.000006142 -0.000341458 12 1 0.000055298 0.000004438 0.000008381 13 1 0.000027467 0.000034914 0.000257653 14 1 0.000072689 0.000136100 0.000186169 15 16 -0.001900742 -0.000000040 -0.000048787 16 8 0.000303819 -0.000000155 -0.003469942 17 8 -0.004255244 -0.000000037 0.000443682 18 1 0.000072694 -0.000136059 0.000186129 19 1 0.000027477 -0.000034925 0.000257705 ------------------------------------------------------------------- Cartesian Forces: Max 0.004255244 RMS 0.001051285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05679 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687529 -0.713079 -0.442079 2 6 0 0.687530 0.713084 -0.442061 3 6 0 1.840088 1.414404 -0.110166 4 6 0 2.985489 0.697357 0.271564 5 6 0 2.985491 -0.697374 0.271536 6 6 0 1.840090 -1.414409 -0.110215 7 6 0 -0.675632 -1.308926 -0.593979 8 6 0 -0.675628 1.308937 -0.593960 9 1 0 1.847233 2.502435 -0.106564 10 1 0 3.876719 1.241015 0.583443 11 1 0 3.876724 -1.241041 0.583391 12 1 0 1.847238 -2.502441 -0.106650 13 1 0 -0.779083 -2.284135 -0.086107 14 1 0 -0.939304 1.517861 -1.646621 15 16 0 -1.655838 0.000002 0.136069 16 8 0 -3.007255 0.000010 -0.367702 17 8 0 -1.446205 -0.000008 1.566418 18 1 0 -0.939314 -1.517840 -1.646640 19 1 0 -0.779080 2.284140 -0.086079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426163 0.000000 3 C 2.442283 1.389387 0.000000 4 C 2.789129 2.406267 1.404214 0.000000 5 C 2.406267 2.789128 2.432540 1.394731 0.000000 6 C 1.389387 2.442282 2.828813 2.432540 1.404214 7 C 1.495431 2.443320 3.738910 4.263583 3.811421 8 C 2.443320 1.495431 2.563983 3.811422 4.263585 9 H 3.434679 2.158530 1.088061 2.167236 3.417216 10 H 3.878287 3.391356 2.158477 1.089552 2.156137 11 H 3.391356 3.878287 3.417644 2.156136 1.089552 12 H 2.158530 3.434679 3.916853 3.417217 2.167236 13 H 2.178505 3.355738 4.532089 4.815519 4.100943 14 H 3.012408 2.178352 3.177486 4.444846 4.898020 15 S 2.516765 2.516762 3.779241 4.695378 4.695382 16 O 3.763703 3.763701 5.056043 6.066954 6.066958 17 O 3.015850 3.015844 3.951104 4.669355 4.669365 18 H 2.178353 3.012416 4.322486 4.898028 4.444846 19 H 3.355742 2.178506 2.759903 4.100947 4.815528 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738912 2.617863 0.000000 9 H 3.916853 4.596619 2.833165 0.000000 10 H 3.417645 5.349058 4.702632 2.487187 0.000000 11 H 2.158477 4.702632 5.349060 4.313755 2.482056 12 H 1.088061 2.833167 4.596620 5.004876 4.313755 13 H 2.759905 1.104386 3.630259 5.459781 5.878050 14 H 4.322474 3.027921 1.105111 3.332560 5.314499 15 S 3.779250 1.790829 1.790828 4.311908 5.687657 16 O 5.056050 2.683465 2.683462 5.467759 7.059311 17 O 3.951122 2.640902 2.640902 4.461820 5.553369 18 H 3.177481 1.105110 3.027925 5.128284 5.981532 19 H 4.532097 3.630261 1.104386 2.635450 4.817970 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.817968 2.635458 0.000000 14 H 5.981523 5.128269 4.112912 0.000000 15 S 5.687664 4.311922 2.456693 2.448530 0.000000 16 O 7.059317 5.467770 3.203336 2.866345 1.442260 17 O 5.553384 4.461849 2.897089 3.589499 1.445630 18 H 5.314497 3.332548 1.745894 3.035701 2.448531 19 H 5.878061 5.459792 4.568275 1.745894 2.456693 16 17 18 19 16 O 0.000000 17 O 2.485498 0.000000 18 H 2.866345 3.589498 0.000000 19 H 3.203331 2.897092 4.112916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4379187 0.7358189 0.6586332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3144279418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891082933332E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218960 -0.000000505 0.001580643 2 6 0.000218996 0.000000561 0.001580629 3 6 0.000681925 -0.000050368 -0.000029400 4 6 0.001376109 0.000009102 -0.002123741 5 6 0.001375992 -0.000009095 -0.002123535 6 6 0.000681756 0.000050382 -0.000029126 7 6 0.000276304 -0.000221695 0.001905455 8 6 0.000276314 0.000221798 0.001905698 9 1 0.000055121 -0.000004324 0.000003559 10 1 0.000147210 -0.000005795 -0.000327304 11 1 0.000147195 0.000005794 -0.000327267 12 1 0.000055094 0.000004325 0.000003600 13 1 0.000028014 0.000034462 0.000247661 14 1 0.000068368 0.000127443 0.000181002 15 16 -0.001814166 -0.000000034 0.000032555 16 8 0.000361330 -0.000000114 -0.003365189 17 8 -0.004250915 -0.000000056 0.000456091 18 1 0.000068372 -0.000127410 0.000180968 19 1 0.000028022 -0.000034471 0.000247704 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250915 RMS 0.001024892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003485597 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30108 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688554 -0.713023 -0.434284 2 6 0 0.688555 0.713028 -0.434266 3 6 0 1.843454 1.414267 -0.110408 4 6 0 2.992346 0.697339 0.261007 5 6 0 2.992347 -0.697356 0.260980 6 6 0 1.843455 -1.414272 -0.110456 7 6 0 -0.674193 -1.309978 -0.584432 8 6 0 -0.674189 1.309989 -0.584412 9 1 0 1.850507 2.502309 -0.106481 10 1 0 3.886429 1.241062 0.564473 11 1 0 3.886433 -1.241088 0.564423 12 1 0 1.850510 -2.502314 -0.106565 13 1 0 -0.777378 -2.282546 -0.071160 14 1 0 -0.935422 1.525496 -1.636475 15 16 0 -1.659159 0.000002 0.136167 16 8 0 -3.005916 0.000009 -0.380361 17 8 0 -1.462282 -0.000009 1.568280 18 1 0 -0.935431 -1.525473 -1.636496 19 1 0 -0.777375 2.282552 -0.071130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426051 0.000000 3 C 2.442141 1.389392 0.000000 4 C 2.789267 2.406470 1.404238 0.000000 5 C 2.406471 2.789266 2.432454 1.394695 0.000000 6 C 1.389393 2.442141 2.828538 2.432454 1.404238 7 C 1.495319 2.443806 3.739620 4.264692 3.812289 8 C 2.443806 1.495319 2.563997 3.812289 4.264693 9 H 3.434523 2.158495 1.088072 2.167200 3.417115 10 H 3.878450 3.391562 2.158520 1.089546 2.156143 11 H 3.391563 3.878449 3.417611 2.156143 1.089546 12 H 2.158495 3.434523 3.916589 3.417115 2.167200 13 H 2.178123 3.354739 4.531747 4.816728 4.102923 14 H 3.015548 2.177777 3.172287 4.440004 4.895791 15 S 2.519043 2.519040 3.785399 4.705142 4.705146 16 O 3.763034 3.763033 5.058595 6.072624 6.072626 17 O 3.024028 3.024022 3.968130 4.694567 4.694576 18 H 2.177778 3.015556 4.323566 4.895799 4.440004 19 H 3.354743 2.178124 2.761196 4.102926 4.816736 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739621 2.619968 0.000000 9 H 3.916589 4.597400 2.832691 0.000000 10 H 3.417611 5.350427 4.703608 2.487147 0.000000 11 H 2.158520 4.703607 5.350429 4.313713 2.482150 12 H 1.088072 2.832693 4.597401 5.004623 4.313713 13 H 2.761198 1.104529 3.630480 5.459109 5.879706 14 H 4.323555 3.035614 1.105225 3.325123 5.308043 15 S 3.785407 1.790382 1.790382 4.317195 5.698879 16 O 5.058601 2.682283 2.682281 5.470042 7.066636 17 O 3.968147 2.640317 2.640316 4.476716 5.581809 18 H 3.172283 1.105225 3.035618 5.130831 5.978990 19 H 4.531755 3.630482 1.104529 2.637291 4.820763 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 4.820761 2.637299 0.000000 14 H 5.978981 5.130818 4.120240 0.000000 15 S 5.698886 4.317208 2.455718 2.448099 0.000000 16 O 7.066640 5.470051 3.205003 2.862146 1.442412 17 O 5.581823 4.476743 2.892548 3.588203 1.445583 18 H 5.308040 3.325113 1.745972 3.050970 2.448099 19 H 5.879716 5.459118 4.565098 1.745972 2.455718 16 17 18 19 16 O 0.000000 17 O 2.485962 0.000000 18 H 2.862146 3.588203 0.000000 19 H 3.204999 2.892550 4.120244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4421339 0.7337271 0.6565055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2032822311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896277910169E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227650 0.000001002 0.001507276 2 6 0.000227681 -0.000000955 0.001507260 3 6 0.000667218 -0.000049443 -0.000056399 4 6 0.001308033 0.000009701 -0.002051671 5 6 0.001307932 -0.000009688 -0.002051488 6 6 0.000667070 0.000049457 -0.000056147 7 6 0.000275987 -0.000203461 0.001859780 8 6 0.000275996 0.000203544 0.001859988 9 1 0.000054360 -0.000004220 -0.000000377 10 1 0.000138571 -0.000005504 -0.000314273 11 1 0.000138558 0.000005503 -0.000314239 12 1 0.000054337 0.000004221 -0.000000340 13 1 0.000028486 0.000034442 0.000240124 14 1 0.000064439 0.000121451 0.000177281 15 16 -0.001730645 -0.000000029 0.000091019 16 8 0.000415339 -0.000000080 -0.003267453 17 8 -0.004213948 -0.000000068 0.000452246 18 1 0.000064443 -0.000121423 0.000177251 19 1 0.000028493 -0.000034451 0.000240161 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213948 RMS 0.000998402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003481126 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54538 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689642 -0.712961 -0.426628 2 6 0 0.689643 0.712966 -0.426610 3 6 0 1.846834 1.414128 -0.110782 4 6 0 2.999046 0.697325 0.250513 5 6 0 2.999047 -0.697342 0.250488 6 6 0 1.846834 -1.414133 -0.110828 7 6 0 -0.672722 -1.310983 -0.574838 8 6 0 -0.672718 1.310994 -0.574817 9 1 0 1.853818 2.502180 -0.106614 10 1 0 3.895849 1.241110 0.545715 11 1 0 3.895851 -1.241135 0.545667 12 1 0 1.853819 -2.502185 -0.106696 13 1 0 -0.775601 -2.280894 -0.056207 14 1 0 -0.931655 1.533034 -1.626217 15 16 0 -1.662413 0.000002 0.136361 16 8 0 -3.004338 0.000009 -0.393009 17 8 0 -1.478623 -0.000009 1.570165 18 1 0 -0.931665 -1.533009 -1.626239 19 1 0 -0.775597 2.280899 -0.056175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425926 0.000000 3 C 2.441998 1.389412 0.000000 4 C 2.789404 2.406674 1.404255 0.000000 5 C 2.406674 2.789404 2.432368 1.394667 0.000000 6 C 1.389412 2.441998 2.828260 2.432368 1.404255 7 C 1.495203 2.444254 3.740286 4.265722 3.813083 8 C 2.444254 1.495203 2.564002 3.813084 4.265724 9 H 3.434362 2.158469 1.088083 2.167161 3.417018 10 H 3.878609 3.391770 2.158561 1.089541 2.156155 11 H 3.391770 3.878608 3.417575 2.156155 1.089541 12 H 2.158469 3.434362 3.916321 3.417018 2.167161 13 H 2.177742 3.353704 4.531371 4.817865 4.104834 14 H 3.018627 2.177195 3.167125 4.435193 4.893569 15 S 2.521396 2.521393 3.791523 4.714710 4.714713 16 O 3.762306 3.762305 5.060954 6.077910 6.077913 17 O 3.032632 3.032626 3.985477 4.719881 4.719889 18 H 2.177196 3.018634 4.324613 4.893575 4.435193 19 H 3.353708 2.177743 2.762502 4.104837 4.817872 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.740287 2.621977 0.000000 9 H 3.916321 4.598135 2.832228 0.000000 10 H 3.417575 5.351696 4.704495 2.487111 0.000000 11 H 2.158561 4.704495 5.351698 4.313674 2.482245 12 H 1.088083 2.832230 4.598137 5.004365 4.313674 13 H 2.762503 1.104667 3.630593 5.458404 5.881263 14 H 4.324604 3.043169 1.105347 3.317725 5.301632 15 S 3.791529 1.789965 1.789964 4.322477 5.709833 16 O 5.060958 2.681081 2.681080 5.472162 7.073480 17 O 3.985492 2.639918 2.639917 4.491959 5.610242 18 H 3.167122 1.105347 3.043172 5.133315 5.976454 19 H 4.531378 3.630594 1.104667 2.639191 4.823467 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.823465 2.639198 0.000000 14 H 5.976447 5.133303 4.127387 0.000000 15 S 5.709839 4.322488 2.454792 2.447626 0.000000 16 O 7.073484 5.472170 3.206747 2.857793 1.442566 17 O 5.610255 4.491984 2.888211 3.586956 1.445535 18 H 5.301630 3.317715 1.746049 3.066043 2.447627 19 H 5.881272 5.458413 4.561793 1.746049 2.454792 16 17 18 19 16 O 0.000000 17 O 2.486335 0.000000 18 H 2.857792 3.586956 0.000000 19 H 3.206744 2.888212 4.127391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461443 0.7316514 0.6544175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0920443333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901329552493E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231948 0.000002067 0.001441202 2 6 0.000231977 -0.000002029 0.001441183 3 6 0.000649080 -0.000048527 -0.000078142 4 6 0.001241840 0.000010191 -0.001983856 5 6 0.001241751 -0.000010173 -0.001983687 6 6 0.000648954 0.000048540 -0.000077915 7 6 0.000273473 -0.000190868 0.001819615 8 6 0.000273481 0.000190934 0.001819796 9 1 0.000053197 -0.000004123 -0.000003560 10 1 0.000130341 -0.000005263 -0.000302231 11 1 0.000130330 0.000005263 -0.000302200 12 1 0.000053177 0.000004124 -0.000003526 13 1 0.000028849 0.000034709 0.000234119 14 1 0.000060858 0.000117165 0.000174459 15 16 -0.001650232 -0.000000026 0.000132869 16 8 0.000465637 -0.000000051 -0.003174004 17 8 -0.004154378 -0.000000075 0.000437294 18 1 0.000060862 -0.000117141 0.000174433 19 1 0.000028856 -0.000034718 0.000234151 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154378 RMS 0.000971842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507884 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78967 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690777 -0.712893 -0.419091 2 6 0 0.690778 0.712898 -0.419073 3 6 0 1.850209 1.413987 -0.111269 4 6 0 3.005588 0.697315 0.240073 5 6 0 3.005589 -0.697332 0.240048 6 6 0 1.850209 -1.413992 -0.111314 7 6 0 -0.671226 -1.311960 -0.565178 8 6 0 -0.671222 1.311972 -0.565156 9 1 0 1.857142 2.502050 -0.106933 10 1 0 3.904988 1.241157 0.527139 11 1 0 3.904990 -1.241183 0.527093 12 1 0 1.857142 -2.502055 -0.107013 13 1 0 -0.773755 -2.279172 -0.041177 14 1 0 -0.927997 1.540553 -1.615816 15 16 0 -1.665599 0.000002 0.136631 16 8 0 -3.002525 0.000009 -0.405652 17 8 0 -1.495158 -0.000009 1.572035 18 1 0 -0.928006 -1.540526 -1.615840 19 1 0 -0.773751 2.279177 -0.041142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425790 0.000000 3 C 2.441855 1.389442 0.000000 4 C 2.789541 2.406878 1.404265 0.000000 5 C 2.406878 2.789541 2.432281 1.394647 0.000000 6 C 1.389443 2.441855 2.827979 2.432281 1.404265 7 C 1.495083 2.444678 3.740917 4.266683 3.813807 8 C 2.444678 1.495083 2.563988 3.813808 4.266684 9 H 3.434197 2.158449 1.088093 2.167120 3.416923 10 H 3.878765 3.391979 2.158599 1.089537 2.156172 11 H 3.391979 3.878765 3.417536 2.156172 1.089537 12 H 2.158449 3.434196 3.916050 3.416924 2.167120 13 H 2.177361 3.352632 4.530952 4.818922 4.106671 14 H 3.021687 2.176612 3.161979 4.430403 4.891366 15 S 2.523797 2.523795 3.797594 4.724081 4.724084 16 O 3.761501 3.761500 5.063104 6.082814 6.082816 17 O 3.041562 3.041557 4.003047 4.745219 4.745227 18 H 2.176613 3.021694 4.325663 4.891372 4.430403 19 H 3.352635 2.177362 2.763808 4.106674 4.818929 6 7 8 9 10 6 C 0.000000 7 C 2.563988 0.000000 8 C 3.740917 2.623932 0.000000 9 H 3.916050 4.598837 2.831762 0.000000 10 H 3.417536 5.352877 4.705297 2.487080 0.000000 11 H 2.158599 4.705296 5.352879 4.313636 2.482340 12 H 1.088093 2.831764 4.598839 5.004104 4.313636 13 H 2.763809 1.104802 3.630617 5.457657 5.882715 14 H 4.325655 3.050672 1.105473 3.310318 5.295247 15 S 3.797600 1.789569 1.789569 4.327733 5.720525 16 O 5.063108 2.679863 2.679863 5.474104 7.079851 17 O 4.003061 2.639651 2.639650 4.507455 5.638606 18 H 3.161976 1.105473 3.050676 5.135784 5.973940 19 H 4.530958 3.630618 1.104802 2.641136 4.826077 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826075 2.641142 0.000000 14 H 5.973933 5.135773 4.134438 0.000000 15 S 5.720530 4.327743 2.453902 2.447126 0.000000 16 O 7.079854 5.474109 3.208570 2.853321 1.442720 17 O 5.638618 4.507478 2.884000 3.585722 1.445489 18 H 5.295245 3.310310 1.746126 3.081079 2.447126 19 H 5.882723 5.457665 4.558348 1.746126 2.453902 16 17 18 19 16 O 0.000000 17 O 2.486645 0.000000 18 H 2.853319 3.585722 0.000000 19 H 3.208568 2.884001 4.134440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499731 0.7296008 0.6523714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9813908864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906240940415E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233189 0.000002777 0.001380899 2 6 0.000233215 -0.000002747 0.001380879 3 6 0.000628648 -0.000047619 -0.000095465 4 6 0.001177881 0.000010574 -0.001919604 5 6 0.001177806 -0.000010552 -0.001919455 6 6 0.000628538 0.000047632 -0.000095257 7 6 0.000269439 -0.000181874 0.001782638 8 6 0.000269446 0.000181926 0.001782795 9 1 0.000051749 -0.000004034 -0.000006097 10 1 0.000122508 -0.000005064 -0.000291026 11 1 0.000122498 0.000005065 -0.000290999 12 1 0.000051732 0.000004035 -0.000006067 13 1 0.000029091 0.000035162 0.000229030 14 1 0.000057584 0.000113936 0.000172172 15 16 -0.001572902 -0.000000025 0.000162624 16 8 0.000512161 -0.000000027 -0.003083133 17 8 -0.004079270 -0.000000079 0.000414860 18 1 0.000057588 -0.000113916 0.000172149 19 1 0.000029097 -0.000035171 0.000229057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079270 RMS 0.000945292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003557454 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03397 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691945 -0.712820 -0.411655 2 6 0 0.691947 0.712825 -0.411637 3 6 0 1.853568 1.413845 -0.111853 4 6 0 3.011973 0.697309 0.229676 5 6 0 3.011973 -0.697325 0.229652 6 6 0 1.853567 -1.413850 -0.111897 7 6 0 -0.669712 -1.312923 -0.555438 8 6 0 -0.669708 1.312935 -0.555415 9 1 0 1.860464 2.501918 -0.107408 10 1 0 3.913856 1.241204 0.508718 11 1 0 3.913857 -1.241230 0.508673 12 1 0 1.860463 -2.501923 -0.107486 13 1 0 -0.771847 -2.277375 -0.026020 14 1 0 -0.924439 1.548104 -1.605256 15 16 0 -1.668719 0.000002 0.136958 16 8 0 -3.000479 0.000009 -0.418291 17 8 0 -1.511838 -0.000010 1.573863 18 1 0 -0.924447 -1.548076 -1.605280 19 1 0 -0.771842 2.277380 -0.025984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425646 0.000000 3 C 2.441712 1.389483 0.000000 4 C 2.789677 2.407082 1.404268 0.000000 5 C 2.407082 2.789676 2.432194 1.394633 0.000000 6 C 1.389483 2.441711 2.827696 2.432194 1.404268 7 C 1.494961 2.445087 3.741521 4.267580 3.814464 8 C 2.445087 1.494961 2.563952 3.814464 4.267581 9 H 3.434028 2.158435 1.088104 2.167075 3.416832 10 H 3.878918 3.392187 2.158634 1.089532 2.156193 11 H 3.392187 3.878918 3.417495 2.156192 1.089532 12 H 2.158435 3.434028 3.915777 3.416832 2.167075 13 H 2.176978 3.351521 4.530483 4.819898 4.108433 14 H 3.024757 2.176033 3.156833 4.425625 4.889189 15 S 2.526228 2.526226 3.803599 4.733256 4.733258 16 O 3.760607 3.760606 5.065038 6.087336 6.087338 17 O 3.050744 3.050739 4.020769 4.770530 4.770536 18 H 2.176033 3.024763 4.326740 4.889195 4.425626 19 H 3.351524 2.176979 2.765112 4.108436 4.819904 6 7 8 9 10 6 C 0.000000 7 C 2.563953 0.000000 8 C 3.741521 2.625858 0.000000 9 H 3.915777 4.599515 2.831283 0.000000 10 H 3.417495 5.353979 4.706016 2.487053 0.000000 11 H 2.158634 4.706015 5.353981 4.313599 2.482434 12 H 1.088104 2.831284 4.599516 5.003842 4.313599 13 H 2.765113 1.104935 3.630567 5.456861 5.884060 14 H 4.326732 3.058182 1.105602 3.302876 5.288872 15 S 3.803605 1.789190 1.789189 4.332947 5.730963 16 O 5.065041 2.678632 2.678632 5.475853 7.085756 17 O 4.020781 2.639477 2.639476 4.523133 5.666860 18 H 3.156830 1.105602 3.058185 5.138269 5.971454 19 H 4.530489 3.630568 1.104935 2.643120 4.828596 11 12 13 14 15 11 H 0.000000 12 H 2.487052 0.000000 13 H 4.828594 2.643126 0.000000 14 H 5.971447 5.138259 4.141444 0.000000 15 S 5.730967 4.332956 2.453036 2.446606 0.000000 16 O 7.085759 5.475857 3.210475 2.848759 1.442874 17 O 5.666871 4.523153 2.879862 3.584479 1.445443 18 H 5.288870 3.302868 1.746203 3.096180 2.446606 19 H 5.884067 5.456868 4.554755 1.746203 2.453036 16 17 18 19 16 O 0.000000 17 O 2.486911 0.000000 18 H 2.848757 3.584479 0.000000 19 H 3.210474 2.879862 4.141446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536384 0.7275813 0.6503680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8717894465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.911014615302E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232293 0.000003220 0.001325231 2 6 0.000232313 -0.000003198 0.001325213 3 6 0.000606770 -0.000046719 -0.000109104 4 6 0.001116312 0.000010884 -0.001858354 5 6 0.001116246 -0.000010858 -0.001858222 6 6 0.000606676 0.000046733 -0.000108915 7 6 0.000264353 -0.000175120 0.001747357 8 6 0.000264359 0.000175157 0.001747494 9 1 0.000050107 -0.000003950 -0.000008095 10 1 0.000115053 -0.000004899 -0.000280525 11 1 0.000115044 0.000004901 -0.000280500 12 1 0.000050092 0.000003951 -0.000008067 13 1 0.000029209 0.000035731 0.000224452 14 1 0.000054581 0.000111335 0.000170182 15 16 -0.001498591 -0.000000022 0.000183539 16 8 0.000554952 -0.000000008 -0.002993811 17 8 -0.003993567 -0.000000080 0.000387488 18 1 0.000054584 -0.000111319 0.000170162 19 1 0.000029214 -0.000035739 0.000224475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993567 RMS 0.000918843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003629431 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27827 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693140 -0.712744 -0.404305 2 6 0 0.693142 0.712749 -0.404287 3 6 0 1.856901 1.413703 -0.112522 4 6 0 3.018201 0.697305 0.219315 5 6 0 3.018201 -0.697321 0.219292 6 6 0 1.856899 -1.413708 -0.112565 7 6 0 -0.668185 -1.313880 -0.545612 8 6 0 -0.668181 1.313892 -0.545589 9 1 0 1.863769 2.501786 -0.108016 10 1 0 3.922463 1.241251 0.490429 11 1 0 3.922464 -1.241276 0.490385 12 1 0 1.863767 -2.501791 -0.108092 13 1 0 -0.769882 -2.275500 -0.010710 14 1 0 -0.920972 1.555720 -1.594523 15 16 0 -1.671773 0.000002 0.137332 16 8 0 -2.998202 0.000009 -0.430924 17 8 0 -1.528624 -0.000010 1.575626 18 1 0 -0.920980 -1.555691 -1.594549 19 1 0 -0.769877 2.275504 -0.010673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425494 0.000000 3 C 2.441568 1.389532 0.000000 4 C 2.789812 2.407284 1.404265 0.000000 5 C 2.407284 2.789811 2.432106 1.394625 0.000000 6 C 1.389532 2.441568 2.827411 2.432106 1.404265 7 C 1.494837 2.445487 3.742103 4.268421 3.815057 8 C 2.445487 1.494837 2.563893 3.815058 4.268422 9 H 3.433856 2.158425 1.088114 2.167028 3.416742 10 H 3.879069 3.392396 2.158666 1.089528 2.156216 11 H 3.392396 3.879069 3.417450 2.156216 1.089528 12 H 2.158425 3.433856 3.915503 3.416742 2.167028 13 H 2.176592 3.350369 4.529964 4.820793 4.110124 14 H 3.027855 2.175459 3.151677 4.420856 4.887044 15 S 2.528674 2.528672 3.809530 4.742237 4.742239 16 O 3.759618 3.759618 5.066748 6.091480 6.091482 17 O 3.060123 3.060119 4.038590 4.795774 4.795779 18 H 2.175460 3.027860 4.327855 4.887049 4.420856 19 H 3.350372 2.176593 2.766412 4.110126 4.820799 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742104 2.627771 0.000000 9 H 3.915503 4.600173 2.830783 0.000000 10 H 3.417450 5.355010 4.706657 2.487028 0.000000 11 H 2.158666 4.706657 5.355011 4.313563 2.482528 12 H 1.088114 2.830784 4.600174 5.003578 4.313563 13 H 2.766413 1.105068 3.630450 5.456010 5.885302 14 H 4.327848 3.065733 1.105733 3.295380 5.282497 15 S 3.809535 1.788823 1.788822 4.338108 5.741155 16 O 5.066750 2.677393 2.677393 5.477401 7.091205 17 O 4.038601 2.639368 2.639366 4.538939 5.694975 18 H 3.151674 1.105733 3.065735 5.140792 5.969001 19 H 4.529969 3.630451 1.105068 2.645141 4.831029 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.831027 2.645146 0.000000 14 H 5.968995 5.140783 4.148438 0.000000 15 S 5.741159 4.338115 2.452189 2.446075 0.000000 16 O 7.091207 5.477405 3.212464 2.844132 1.443027 17 O 5.694985 4.538957 2.875762 3.583208 1.445400 18 H 5.282496 3.295372 1.746282 3.111412 2.446075 19 H 5.885309 5.456017 4.551003 1.746282 2.452189 16 17 18 19 16 O 0.000000 17 O 2.487147 0.000000 18 H 2.844130 3.583209 0.000000 19 H 3.212463 2.875761 4.148440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571547 0.7255968 0.6484079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7635622890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915652835697E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229893 0.000003461 0.001273342 2 6 0.000229913 -0.000003445 0.001273323 3 6 0.000584051 -0.000045827 -0.000119713 4 6 0.001057169 0.000011133 -0.001799635 5 6 0.001057111 -0.000011104 -0.001799514 6 6 0.000583971 0.000045839 -0.000119541 7 6 0.000258543 -0.000169716 0.001712850 8 6 0.000258548 0.000169742 0.001712970 9 1 0.000048336 -0.000003870 -0.000009647 10 1 0.000107955 -0.000004762 -0.000270615 11 1 0.000107948 0.000004764 -0.000270594 12 1 0.000048323 0.000003871 -0.000009621 13 1 0.000029213 0.000036368 0.000220128 14 1 0.000051815 0.000109085 0.000168337 15 16 -0.001427202 -0.000000020 0.000197951 16 8 0.000594106 0.000000007 -0.002905464 17 8 -0.003900727 -0.000000079 0.000356978 18 1 0.000051817 -0.000109072 0.000168319 19 1 0.000029217 -0.000036376 0.000220148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003900727 RMS 0.000892570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718668 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52256 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694354 -0.712666 -0.397031 2 6 0 0.694355 0.712671 -0.397013 3 6 0 1.860200 1.413561 -0.113264 4 6 0 3.024274 0.697303 0.208983 5 6 0 3.024274 -0.697319 0.208961 6 6 0 1.860198 -1.413565 -0.113306 7 6 0 -0.666648 -1.314835 -0.535697 8 6 0 -0.666644 1.314847 -0.535673 9 1 0 1.867048 2.501654 -0.108736 10 1 0 3.930819 1.241298 0.472252 11 1 0 3.930819 -1.241322 0.472210 12 1 0 1.867045 -2.501659 -0.108810 13 1 0 -0.767865 -2.273542 0.004769 14 1 0 -0.917590 1.563421 -1.583612 15 16 0 -1.674763 0.000002 0.137741 16 8 0 -2.995697 0.000009 -0.443550 17 8 0 -1.545491 -0.000010 1.577309 18 1 0 -0.917598 -1.563391 -1.583640 19 1 0 -0.767860 2.273546 0.004808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425337 0.000000 3 C 2.441426 1.389588 0.000000 4 C 2.789946 2.407486 1.404257 0.000000 5 C 2.407486 2.789945 2.432018 1.394622 0.000000 6 C 1.389588 2.441426 2.827126 2.432018 1.404257 7 C 1.494711 2.445883 3.742667 4.269210 3.815592 8 C 2.445883 1.494711 2.563808 3.815593 4.269211 9 H 3.433683 2.158419 1.088124 2.166979 3.416655 10 H 3.879218 3.392604 2.158695 1.089524 2.156242 11 H 3.392604 3.879218 3.417403 2.156242 1.089524 12 H 2.158419 3.433683 3.915228 3.416655 2.166979 13 H 2.176203 3.349177 4.529391 4.821612 4.111750 14 H 3.030991 2.174893 3.146506 4.416090 4.884931 15 S 2.531124 2.531122 3.815379 4.751026 4.751029 16 O 3.758529 3.758529 5.068230 6.095250 6.095251 17 O 3.069657 3.069653 4.056470 4.820924 4.820930 18 H 2.174894 3.030996 4.329020 4.884936 4.416090 19 H 3.349179 2.176204 2.767709 4.111752 4.821617 6 7 8 9 10 6 C 0.000000 7 C 2.563808 0.000000 8 C 3.742668 2.629683 0.000000 9 H 3.915228 4.600815 2.830261 0.000000 10 H 3.417403 5.355976 4.707227 2.487005 0.000000 11 H 2.158695 4.707226 5.355977 4.313527 2.482620 12 H 1.088124 2.830262 4.600816 5.003313 4.313527 13 H 2.767710 1.105200 3.630270 5.455103 5.886448 14 H 4.329013 3.073346 1.105866 3.287819 5.276117 15 S 3.815383 1.788466 1.788466 4.343206 5.751109 16 O 5.068232 2.676149 2.676150 5.478742 7.096204 17 O 4.056480 2.639304 2.639302 4.554832 5.722933 18 H 3.146503 1.105866 3.073348 5.143363 5.966583 19 H 4.529396 3.630271 1.105200 2.647200 4.833386 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833385 2.647204 0.000000 14 H 5.966578 5.143355 4.155437 0.000000 15 S 5.751113 4.343213 2.451356 2.445536 0.000000 16 O 7.096206 5.478745 3.214538 2.839459 1.443179 17 O 5.722942 4.554848 2.871677 3.581899 1.445360 18 H 5.276115 3.287812 1.746361 3.126812 2.445536 19 H 5.886454 5.455109 4.547088 1.746361 2.451356 16 17 18 19 16 O 0.000000 17 O 2.487361 0.000000 18 H 2.839458 3.581899 0.000000 19 H 3.214538 2.871676 4.155439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4605337 0.7236497 0.6464911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6569307308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920157707513E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226433 0.000003553 0.001224566 2 6 0.000226449 -0.000003544 0.001224549 3 6 0.000560936 -0.000044942 -0.000127840 4 6 0.001000412 0.000011343 -0.001743061 5 6 0.001000363 -0.000011311 -0.001742952 6 6 0.000560867 0.000044954 -0.000127683 7 6 0.000252243 -0.000165087 0.001678565 8 6 0.000252248 0.000165104 0.001678669 9 1 0.000046488 -0.000003792 -0.000010837 10 1 0.000101192 -0.000004646 -0.000261205 11 1 0.000101186 0.000004649 -0.000261185 12 1 0.000046477 0.000003793 -0.000010813 13 1 0.000029110 0.000037038 0.000215899 14 1 0.000049254 0.000107009 0.000166541 15 16 -0.001358626 -0.000000018 0.000207547 16 8 0.000629762 0.000000018 -0.002817800 17 8 -0.003803166 -0.000000077 0.000324601 18 1 0.000049257 -0.000106997 0.000166524 19 1 0.000029115 -0.000037046 0.000215916 ------------------------------------------------------------------- Cartesian Forces: Max 0.003803166 RMS 0.000866534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003823377 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76686 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695582 -0.712585 -0.389822 2 6 0 0.695584 0.712590 -0.389804 3 6 0 1.863461 1.413418 -0.114069 4 6 0 3.030196 0.697304 0.198676 5 6 0 3.030195 -0.697320 0.198654 6 6 0 1.863459 -1.413423 -0.114110 7 6 0 -0.665103 -1.315793 -0.525691 8 6 0 -0.665099 1.315805 -0.525666 9 1 0 1.870293 2.501521 -0.109552 10 1 0 3.938930 1.241343 0.454171 11 1 0 3.938929 -1.241368 0.454130 12 1 0 1.870289 -2.501526 -0.109625 13 1 0 -0.765801 -2.271499 0.020427 14 1 0 -0.914286 1.571217 -1.572521 15 16 0 -1.677688 0.000002 0.138180 16 8 0 -2.992967 0.000009 -0.456163 17 8 0 -1.562417 -0.000011 1.578899 18 1 0 -0.914294 -1.571186 -1.572549 19 1 0 -0.765796 2.271502 0.020467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425175 0.000000 3 C 2.441284 1.389650 0.000000 4 C 2.790079 2.407687 1.404243 0.000000 5 C 2.407687 2.790078 2.431929 1.394624 0.000000 6 C 1.389650 2.441284 2.826841 2.431929 1.404243 7 C 1.494585 2.446277 3.743215 4.269953 3.816073 8 C 2.446277 1.494585 2.563700 3.816073 4.269954 9 H 3.433508 2.158416 1.088134 2.166928 3.416569 10 H 3.879364 3.392812 2.158722 1.089520 2.156270 11 H 3.392812 3.879364 3.417354 2.156270 1.089520 12 H 2.158416 3.433508 3.914953 3.416569 2.166928 13 H 2.175812 3.347943 4.528766 4.822360 4.113319 14 H 3.034172 2.174336 3.141315 4.411326 4.882852 15 S 2.533570 2.533568 3.821140 4.759628 4.759630 16 O 3.757337 3.757337 5.069481 6.098649 6.098650 17 O 3.079315 3.079312 4.074379 4.845963 4.845968 18 H 2.174337 3.034176 4.330237 4.882856 4.411326 19 H 3.347945 2.175812 2.769007 4.113321 4.822364 6 7 8 9 10 6 C 0.000000 7 C 2.563700 0.000000 8 C 3.743216 2.631597 0.000000 9 H 3.914953 4.601445 2.829715 0.000000 10 H 3.417354 5.356883 4.707729 2.486984 0.000000 11 H 2.158722 4.707728 5.356884 4.313492 2.482711 12 H 1.088134 2.829716 4.601445 5.003047 4.313492 13 H 2.769007 1.105332 3.630028 5.454137 5.887503 14 H 4.330231 3.081033 1.105999 3.280187 5.269725 15 S 3.821144 1.788119 1.788118 4.348235 5.760832 16 O 5.069483 2.674905 2.674905 5.479872 7.100761 17 O 4.074388 2.639272 2.639270 4.570780 5.750721 18 H 3.141312 1.105999 3.081035 5.145992 5.964202 19 H 4.528770 3.630029 1.105332 2.649297 4.835677 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835676 2.649301 0.000000 14 H 5.964197 5.145985 4.162450 0.000000 15 S 5.760835 4.348240 2.450535 2.444994 0.000000 16 O 7.100763 5.479875 3.216699 2.834759 1.443330 17 O 5.750729 4.570795 2.867594 3.580541 1.445323 18 H 5.269724 3.280181 1.746442 3.142403 2.444994 19 H 5.887508 5.454142 4.543001 1.746442 2.450535 16 17 18 19 16 O 0.000000 17 O 2.487559 0.000000 18 H 2.834758 3.580542 0.000000 19 H 3.216699 2.867593 4.162452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637846 0.7217415 0.6446173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5520465260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000361 0.000000 0.000189 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924531252639E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222263 0.000003460 0.001178395 2 6 0.000222278 -0.000003455 0.001178378 3 6 0.000537644 -0.000044063 -0.000133958 4 6 0.000946017 0.000011446 -0.001688321 5 6 0.000945975 -0.000011414 -0.001688222 6 6 0.000537586 0.000044075 -0.000133816 7 6 0.000245605 -0.000160874 0.001644194 8 6 0.000245610 0.000160883 0.001644286 9 1 0.000044598 -0.000003718 -0.000011730 10 1 0.000094744 -0.000004549 -0.000252214 11 1 0.000094739 0.000004552 -0.000252197 12 1 0.000044589 0.000003718 -0.000011709 13 1 0.000028917 0.000037720 0.000211671 14 1 0.000046875 0.000104996 0.000164736 15 16 -0.001292736 -0.000000016 0.000213566 16 8 0.000662080 0.000000027 -0.002730713 17 8 -0.003702583 -0.000000073 0.000291248 18 1 0.000046878 -0.000104987 0.000164721 19 1 0.000028920 -0.000037727 0.000211686 ------------------------------------------------------------------- Cartesian Forces: Max 0.003702583 RMS 0.000840782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003941863 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01116 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696820 -0.712502 -0.382672 2 6 0 0.696822 0.712507 -0.382654 3 6 0 1.866679 1.413275 -0.114931 4 6 0 3.035967 0.697307 0.188388 5 6 0 3.035966 -0.697322 0.188366 6 6 0 1.866676 -1.413280 -0.114971 7 6 0 -0.663553 -1.316753 -0.515594 8 6 0 -0.663549 1.316765 -0.515569 9 1 0 1.873498 2.501389 -0.110449 10 1 0 3.946804 1.241388 0.436174 11 1 0 3.946803 -1.241412 0.436134 12 1 0 1.873494 -2.501393 -0.110520 13 1 0 -0.763694 -2.269368 0.036265 14 1 0 -0.911055 1.579113 -1.561247 15 16 0 -1.680552 0.000002 0.138642 16 8 0 -2.990014 0.000009 -0.468761 17 8 0 -1.579389 -0.000011 1.580387 18 1 0 -0.911063 -1.579082 -1.561276 19 1 0 -0.763688 2.269371 0.036306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425010 0.000000 3 C 2.441144 1.389718 0.000000 4 C 2.790211 2.407886 1.404225 0.000000 5 C 2.407886 2.790211 2.431839 1.394629 0.000000 6 C 1.389718 2.441144 2.826555 2.431839 1.404225 7 C 1.494458 2.446670 3.743749 4.270653 3.816503 8 C 2.446670 1.494458 2.563567 3.816504 4.270653 9 H 3.433332 2.158416 1.088144 2.166875 3.416485 10 H 3.879509 3.393018 2.158746 1.089517 2.156300 11 H 3.393019 3.879509 3.417302 2.156300 1.089517 12 H 2.158416 3.433332 3.914677 3.416485 2.166875 13 H 2.175417 3.346667 4.528088 4.823041 4.114837 14 H 3.037401 2.173789 3.136102 4.406562 4.880807 15 S 2.536006 2.536005 3.826811 4.768045 4.768047 16 O 3.756039 3.756039 5.070501 6.101681 6.101681 17 O 3.089073 3.089070 4.092293 4.870875 4.870879 18 H 2.173789 3.037405 4.331509 4.880811 4.406562 19 H 3.346669 2.175418 2.770307 4.114838 4.823045 6 7 8 9 10 6 C 0.000000 7 C 2.563567 0.000000 8 C 3.743750 2.633518 0.000000 9 H 3.914677 4.602063 2.829145 0.000000 10 H 3.417302 5.357737 4.708168 2.486965 0.000000 11 H 2.158746 4.708168 5.357738 4.313456 2.482800 12 H 1.088144 2.829146 4.602063 5.002782 4.313456 13 H 2.770308 1.105464 3.629724 5.453111 5.888474 14 H 4.331504 3.088801 1.106132 3.272483 5.263321 15 S 3.826815 1.787779 1.787779 4.353189 5.770329 16 O 5.070502 2.673663 2.673663 5.480788 7.104883 17 O 4.092302 2.639262 2.639260 4.586759 5.778330 18 H 3.136100 1.106132 3.088802 5.148682 5.961857 19 H 4.528092 3.629725 1.105464 2.651438 4.837911 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837910 2.651442 0.000000 14 H 5.961852 5.148675 4.169480 0.000000 15 S 5.770332 4.353194 2.449724 2.444451 0.000000 16 O 7.104885 5.480790 3.218947 2.830046 1.443478 17 O 5.778338 4.586772 2.863503 3.579129 1.445290 18 H 5.263319 3.272477 1.746524 3.158196 2.444451 19 H 5.888479 5.453116 4.538738 1.746524 2.449724 16 17 18 19 16 O 0.000000 17 O 2.487744 0.000000 18 H 2.830044 3.579130 0.000000 19 H 3.218947 2.863502 4.169482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669151 0.7198730 0.6427862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4490135114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928775446248E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.12D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217533 0.000003326 0.001134417 2 6 0.000217546 -0.000003325 0.001134399 3 6 0.000514522 -0.000043193 -0.000138417 4 6 0.000893826 0.000011570 -0.001635175 5 6 0.000893790 -0.000011537 -0.001635087 6 6 0.000514472 0.000043203 -0.000138289 7 6 0.000238749 -0.000156854 0.001609578 8 6 0.000238753 0.000156856 0.001609659 9 1 0.000042694 -0.000003645 -0.000012389 10 1 0.000088593 -0.000004465 -0.000243584 11 1 0.000088589 0.000004468 -0.000243569 12 1 0.000042686 0.000003646 -0.000012369 13 1 0.000028645 0.000038397 0.000207391 14 1 0.000044653 0.000102984 0.000162890 15 16 -0.001229409 -0.000000015 0.000216893 16 8 0.000691225 0.000000033 -0.002644198 17 8 -0.003600168 -0.000000069 0.000257569 18 1 0.000044655 -0.000102976 0.000162877 19 1 0.000028648 -0.000038405 0.000207404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600168 RMS 0.000815347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004073800 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25546 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698067 -0.712418 -0.375574 2 6 0 0.698069 0.712423 -0.375557 3 6 0 1.869851 1.413133 -0.115842 4 6 0 3.041590 0.697311 0.178116 5 6 0 3.041589 -0.697326 0.178095 6 6 0 1.869848 -1.413138 -0.115882 7 6 0 -0.661999 -1.317717 -0.505407 8 6 0 -0.661995 1.317729 -0.505381 9 1 0 1.876659 2.501256 -0.111416 10 1 0 3.954447 1.241432 0.418249 11 1 0 3.954445 -1.241456 0.418211 12 1 0 1.876654 -2.501261 -0.111486 13 1 0 -0.761548 -2.267145 0.052283 14 1 0 -0.907893 1.587113 -1.549790 15 16 0 -1.683353 0.000002 0.139124 16 8 0 -2.986840 0.000009 -0.481340 17 8 0 -1.596393 -0.000011 1.581765 18 1 0 -0.907901 -1.587081 -1.549820 19 1 0 -0.761542 2.267148 0.052325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424842 0.000000 3 C 2.441005 1.389790 0.000000 4 C 2.790342 2.408084 1.404203 0.000000 5 C 2.408084 2.790342 2.431750 1.394637 0.000000 6 C 1.389790 2.441005 2.826270 2.431750 1.404203 7 C 1.494331 2.447063 3.744271 4.271313 3.816887 8 C 2.447063 1.494331 2.563412 3.816887 4.271313 9 H 3.433156 2.158418 1.088154 2.166821 3.416403 10 H 3.879651 3.393224 2.158767 1.089514 2.156332 11 H 3.393224 3.879651 3.417249 2.156332 1.089514 12 H 2.158418 3.433156 3.914402 3.416403 2.166821 13 H 2.175021 3.345349 4.527358 4.823660 4.116311 14 H 3.040680 2.173251 3.130868 4.401797 4.878796 15 S 2.538428 2.538427 3.832389 4.776280 4.776281 16 O 3.754634 3.754634 5.071287 6.104349 6.104349 17 O 3.098911 3.098908 4.110194 4.895649 4.895653 18 H 2.173251 3.040683 4.332837 4.878799 4.401797 19 H 3.345351 2.175021 2.771615 4.116312 4.823664 6 7 8 9 10 6 C 0.000000 7 C 2.563412 0.000000 8 C 3.744271 2.635446 0.000000 9 H 3.914402 4.602670 2.828552 0.000000 10 H 3.417249 5.358541 4.708550 2.486947 0.000000 11 H 2.158767 4.708550 5.358542 4.313420 2.482888 12 H 1.088154 2.828552 4.602670 5.002517 4.313421 13 H 2.771616 1.105596 3.629356 5.452026 5.889368 14 H 4.332832 3.096649 1.106265 3.264706 5.256902 15 S 3.832392 1.787447 1.787447 4.358065 5.779606 16 O 5.071287 2.672427 2.672427 5.481487 7.108576 17 O 4.110202 2.639267 2.639265 4.602748 5.805754 18 H 3.130866 1.106265 3.096650 5.151435 5.959547 19 H 4.527362 3.629357 1.105596 2.653625 4.840098 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840097 2.653628 0.000000 14 H 5.959543 5.151428 4.176525 0.000000 15 S 5.779609 4.358069 2.448922 2.443908 0.000000 16 O 7.108577 5.481488 3.221283 2.825332 1.443625 17 O 5.805760 4.602761 2.859401 3.577657 1.445260 18 H 5.256901 3.264701 1.746608 3.174194 2.443908 19 H 5.889373 5.452030 4.534293 1.746608 2.448922 16 17 18 19 16 O 0.000000 17 O 2.487919 0.000000 18 H 2.825331 3.577658 0.000000 19 H 3.221283 2.859401 4.176526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699316 0.7180446 0.6409974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3479032465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932892238453E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.92D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212416 0.000003135 0.001092315 2 6 0.000212427 -0.000003138 0.001092300 3 6 0.000491680 -0.000042330 -0.000141539 4 6 0.000843763 0.000011693 -0.001583421 5 6 0.000843733 -0.000011659 -0.001583344 6 6 0.000491637 0.000042338 -0.000141422 7 6 0.000231755 -0.000152898 0.001574657 8 6 0.000231759 0.000152897 0.001574728 9 1 0.000040794 -0.000003573 -0.000012857 10 1 0.000082720 -0.000004392 -0.000235264 11 1 0.000082717 0.000004396 -0.000235250 12 1 0.000040788 0.000003574 -0.000012840 13 1 0.000028305 0.000039059 0.000203033 14 1 0.000042568 0.000100932 0.000160986 15 16 -0.001168531 -0.000000015 0.000218183 16 8 0.000717360 0.000000038 -0.002558314 17 8 -0.003496769 -0.000000063 0.000224033 18 1 0.000042570 -0.000100927 0.000160974 19 1 0.000028308 -0.000039066 0.000203043 ------------------------------------------------------------------- Cartesian Forces: Max 0.003496769 RMS 0.000790255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004218277 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49975 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699320 -0.712333 -0.368525 2 6 0 0.699322 0.712338 -0.368508 3 6 0 1.872974 1.412991 -0.116799 4 6 0 3.047067 0.697317 0.167858 5 6 0 3.047066 -0.697332 0.167837 6 6 0 1.872971 -1.412995 -0.116837 7 6 0 -0.660442 -1.318684 -0.495131 8 6 0 -0.660438 1.318697 -0.495105 9 1 0 1.879771 2.501124 -0.112445 10 1 0 3.961863 1.241476 0.400390 11 1 0 3.961861 -1.241499 0.400352 12 1 0 1.879766 -2.501129 -0.112513 13 1 0 -0.759367 -2.264829 0.068480 14 1 0 -0.904794 1.595214 -1.538151 15 16 0 -1.686093 0.000002 0.139621 16 8 0 -2.983447 0.000009 -0.493894 17 8 0 -1.613421 -0.000012 1.583027 18 1 0 -0.904802 -1.595182 -1.538181 19 1 0 -0.759361 2.264831 0.068523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424671 0.000000 3 C 2.440867 1.389867 0.000000 4 C 2.790472 2.408281 1.404177 0.000000 5 C 2.408281 2.790472 2.431660 1.394648 0.000000 6 C 1.389867 2.440867 2.825986 2.431660 1.404177 7 C 1.494203 2.447457 3.744781 4.271936 3.817227 8 C 2.447457 1.494203 2.563237 3.817227 4.271936 9 H 3.432980 2.158422 1.088163 2.166765 3.416322 10 H 3.879792 3.393429 2.158787 1.089510 2.156365 11 H 3.393430 3.879792 3.417194 2.156365 1.089510 12 H 2.158422 3.432980 3.914128 3.416322 2.166765 13 H 2.174623 3.343988 4.526578 4.824222 4.117748 14 H 3.044007 2.172723 3.125611 4.397032 4.876818 15 S 2.540832 2.540831 3.837870 4.784334 4.784335 16 O 3.753121 3.753121 5.071838 6.106656 6.106656 17 O 3.108815 3.108812 4.128067 4.920276 4.920280 18 H 2.172723 3.044011 4.334221 4.876821 4.397032 19 H 3.343990 2.174623 2.772934 4.117750 4.824226 6 7 8 9 10 6 C 0.000000 7 C 2.563237 0.000000 8 C 3.744781 2.637381 0.000000 9 H 3.914128 4.603267 2.827937 0.000000 10 H 3.417194 5.359299 4.708879 2.486930 0.000000 11 H 2.158787 4.708878 5.359300 4.313385 2.482974 12 H 1.088163 2.827937 4.603268 5.002253 4.313385 13 H 2.772934 1.105728 3.628921 5.450880 5.890191 14 H 4.334217 3.104577 1.106398 3.256857 5.250469 15 S 3.837873 1.787122 1.787122 4.362859 5.788667 16 O 5.071839 2.671199 2.671200 5.481968 7.111843 17 O 4.128074 2.639282 2.639281 4.618733 5.832985 18 H 3.125609 1.106398 3.104579 5.154251 5.957274 19 H 4.526581 3.628922 1.105728 2.655862 4.842246 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842245 2.655865 0.000000 14 H 5.957270 5.154245 4.183580 0.000000 15 S 5.788669 4.362863 2.448130 2.443368 0.000000 16 O 7.111844 5.481968 3.223707 2.820628 1.443769 17 O 5.832991 4.618744 2.855286 3.576121 1.445233 18 H 5.250468 3.256852 1.746693 3.190396 2.443368 19 H 5.890195 5.450884 4.529660 1.746693 2.448130 16 17 18 19 16 O 0.000000 17 O 2.488086 0.000000 18 H 2.820627 3.576122 0.000000 19 H 3.223707 2.855285 4.183582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728394 0.7162567 0.6392504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2487645480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936883566892E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207008 0.000002925 0.001051839 2 6 0.000207018 -0.000002931 0.001051822 3 6 0.000469246 -0.000041474 -0.000143563 4 6 0.000795725 0.000011818 -0.001532912 5 6 0.000795698 -0.000011784 -0.001532840 6 6 0.000469211 0.000041483 -0.000143459 7 6 0.000224684 -0.000148941 0.001539423 8 6 0.000224687 0.000148933 0.001539485 9 1 0.000038914 -0.000003503 -0.000013174 10 1 0.000077111 -0.000004330 -0.000227212 11 1 0.000077108 0.000004333 -0.000227199 12 1 0.000038908 0.000003504 -0.000013158 13 1 0.000027909 0.000039699 0.000198583 14 1 0.000040602 0.000098823 0.000159014 15 16 -0.001109986 -0.000000011 0.000217925 16 8 0.000740639 0.000000040 -0.002473149 17 8 -0.003392996 -0.000000060 0.000190979 18 1 0.000040604 -0.000098817 0.000159003 19 1 0.000027911 -0.000039706 0.000198594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392996 RMS 0.000765525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004374833 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74405 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700577 -0.712247 -0.361520 2 6 0 0.700579 0.712252 -0.361503 3 6 0 1.876047 1.412850 -0.117795 4 6 0 3.052399 0.697324 0.157611 5 6 0 3.052397 -0.697338 0.157591 6 6 0 1.876043 -1.412854 -0.117833 7 6 0 -0.658883 -1.319655 -0.484768 8 6 0 -0.658878 1.319667 -0.484742 9 1 0 1.882832 2.500993 -0.113526 10 1 0 3.969058 1.241518 0.382589 11 1 0 3.969056 -1.241541 0.382552 12 1 0 1.882826 -2.500997 -0.113594 13 1 0 -0.757153 -2.262417 0.084852 14 1 0 -0.901757 1.603416 -1.526329 15 16 0 -1.688773 0.000002 0.140133 16 8 0 -2.979836 0.000010 -0.506422 17 8 0 -1.630466 -0.000012 1.584167 18 1 0 -0.901764 -1.603384 -1.526361 19 1 0 -0.757146 2.262419 0.084895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424499 0.000000 3 C 2.440731 1.389948 0.000000 4 C 2.790601 2.408477 1.404147 0.000000 5 C 2.408477 2.790601 2.431570 1.394662 0.000000 6 C 1.389948 2.440731 2.825704 2.431570 1.404147 7 C 1.494077 2.447851 3.745279 4.272525 3.817526 8 C 2.447851 1.494077 2.563041 3.817526 4.272525 9 H 3.432804 2.158427 1.088173 2.166708 3.416242 10 H 3.879931 3.393633 2.158804 1.089507 2.156399 11 H 3.393633 3.879931 3.417137 2.156399 1.089507 12 H 2.158427 3.432804 3.913855 3.416242 2.166708 13 H 2.174224 3.342584 4.525747 4.824732 4.119154 14 H 3.047384 2.172205 3.120333 4.392266 4.874874 15 S 2.543215 2.543214 3.843254 4.792209 4.792210 16 O 3.751499 3.751499 5.072154 6.108604 6.108605 17 O 3.118771 3.118769 4.145900 4.944751 4.944754 18 H 2.172205 3.047387 4.335661 4.874877 4.392267 19 H 3.342586 2.174224 2.774267 4.119156 4.824735 6 7 8 9 10 6 C 0.000000 7 C 2.563041 0.000000 8 C 3.745280 2.639321 0.000000 9 H 3.913855 4.603856 2.827300 0.000000 10 H 3.417137 5.360014 4.709157 2.486914 0.000000 11 H 2.158804 4.709157 5.360015 4.313349 2.483059 12 H 1.088173 2.827301 4.603856 5.001990 4.313349 13 H 2.774267 1.105859 3.628418 5.449674 5.890948 14 H 4.335657 3.112584 1.106530 3.248937 5.244022 15 S 3.843257 1.786803 1.786803 4.367569 5.797516 16 O 5.072155 2.669982 2.669983 5.482229 7.114690 17 O 4.145906 2.639303 2.639302 4.634701 5.860021 18 H 3.120331 1.106530 3.112585 5.157130 5.955036 19 H 4.525750 3.628419 1.105859 2.658153 4.844364 11 12 13 14 15 11 H 0.000000 12 H 2.486914 0.000000 13 H 4.844363 2.658155 0.000000 14 H 5.955033 5.157125 4.190642 0.000000 15 S 5.797518 4.367573 2.447347 2.442832 0.000000 16 O 7.114690 5.482229 3.226221 2.815944 1.443911 17 O 5.860027 4.634711 2.851157 3.574519 1.445211 18 H 5.244021 3.248933 1.746780 3.206800 2.442832 19 H 5.890952 5.449678 4.524836 1.746780 2.447347 16 17 18 19 16 O 0.000000 17 O 2.488244 0.000000 18 H 2.815942 3.574519 0.000000 19 H 3.226221 2.851156 4.190643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756428 0.7145091 0.6375449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1516312487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940751364398E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.02D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201453 0.000002580 0.001012808 2 6 0.000201462 -0.000002588 0.001012794 3 6 0.000447151 -0.000040626 -0.000144731 4 6 0.000749694 0.000011830 -0.001483498 5 6 0.000749670 -0.000011797 -0.001483436 6 6 0.000447121 0.000040633 -0.000144636 7 6 0.000217572 -0.000144926 0.001503895 8 6 0.000217575 0.000144917 0.001503951 9 1 0.000037062 -0.000003434 -0.000013370 10 1 0.000071752 -0.000004272 -0.000219399 11 1 0.000071750 0.000004276 -0.000219388 12 1 0.000037057 0.000003435 -0.000013356 13 1 0.000027466 0.000040312 0.000194046 14 1 0.000038743 0.000096649 0.000156977 15 16 -0.001053672 -0.000000011 0.000216472 16 8 0.000761218 0.000000042 -0.002388793 17 8 -0.003289288 -0.000000055 0.000158645 18 1 0.000038745 -0.000096646 0.000156966 19 1 0.000027469 -0.000040319 0.000194054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003289288 RMS 0.000741169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004543645 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98835 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701836 -0.712161 -0.354556 2 6 0 0.701838 0.712166 -0.354539 3 6 0 1.879067 1.412709 -0.118829 4 6 0 3.057587 0.697332 0.147375 5 6 0 3.057586 -0.697347 0.147356 6 6 0 1.879064 -1.412713 -0.118866 7 6 0 -0.657323 -1.320627 -0.474320 8 6 0 -0.657318 1.320639 -0.474293 9 1 0 1.885840 2.500862 -0.114655 10 1 0 3.976034 1.241560 0.364841 11 1 0 3.976032 -1.241582 0.364805 12 1 0 1.885834 -2.500867 -0.114722 13 1 0 -0.754908 -2.259906 0.101395 14 1 0 -0.898777 1.611716 -1.514326 15 16 0 -1.691392 0.000002 0.140656 16 8 0 -2.976010 0.000010 -0.518918 17 8 0 -1.647520 -0.000012 1.585181 18 1 0 -0.898784 -1.611684 -1.514358 19 1 0 -0.754901 2.259907 0.101439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424326 0.000000 3 C 2.440597 1.390032 0.000000 4 C 2.790729 2.408670 1.404115 0.000000 5 C 2.408670 2.790729 2.431480 1.394679 0.000000 6 C 1.390032 2.440597 2.825422 2.431480 1.404115 7 C 1.493950 2.448247 3.745768 4.273081 3.817788 8 C 2.448247 1.493950 2.562827 3.817788 4.273082 9 H 3.432628 2.158435 1.088182 2.166650 3.416164 10 H 3.880068 3.393836 2.158819 1.089504 2.156433 11 H 3.393836 3.880068 3.417078 2.156433 1.089504 12 H 2.158435 3.432628 3.913584 3.416164 2.166650 13 H 2.173824 3.341137 4.524867 4.825194 4.120536 14 H 3.050809 2.171697 3.115034 4.387502 4.872963 15 S 2.545574 2.545574 3.848539 4.799908 4.799909 16 O 3.749767 3.749767 5.072235 6.110197 6.110197 17 O 3.128771 3.128769 4.163682 4.969066 4.969068 18 H 2.171697 3.050811 4.337155 4.872965 4.387502 19 H 3.341138 2.173824 2.775618 4.120537 4.825196 6 7 8 9 10 6 C 0.000000 7 C 2.562827 0.000000 8 C 3.745768 2.641266 0.000000 9 H 3.913584 4.604434 2.826645 0.000000 10 H 3.417078 5.360689 4.709390 2.486900 0.000000 11 H 2.158819 4.709390 5.360690 4.313313 2.483142 12 H 1.088182 2.826645 4.604435 5.001729 4.313313 13 H 2.775618 1.105991 3.627843 5.448407 5.891645 14 H 4.337151 3.120665 1.106661 3.240949 5.237563 15 S 3.848541 1.786492 1.786492 4.372194 5.806156 16 O 5.072235 2.668779 2.668779 5.482269 7.117120 17 O 4.163688 2.639329 2.639328 4.650640 5.886858 18 H 3.115032 1.106661 3.120666 5.160071 5.952835 19 H 4.524870 3.627843 1.105991 2.660502 4.846459 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846458 2.660505 0.000000 14 H 5.952832 5.160067 4.197703 0.000000 15 S 5.806157 4.372197 2.446574 2.442300 0.000000 16 O 7.117120 5.482270 3.228824 2.811287 1.444050 17 O 5.886862 4.650649 2.847016 3.572846 1.445191 18 H 5.237562 3.240946 1.746869 3.223400 2.442300 19 H 5.891648 5.448411 4.519814 1.746869 2.446574 16 17 18 19 16 O 0.000000 17 O 2.488396 0.000000 18 H 2.811285 3.572847 0.000000 19 H 3.228824 2.847015 4.197704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783457 0.7128019 0.6358804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0565273303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000329 0.000000 0.000228 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944497563524E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195738 0.000002234 0.000975050 2 6 0.000195745 -0.000002243 0.000975040 3 6 0.000425587 -0.000039786 -0.000145164 4 6 0.000705518 0.000011860 -0.001435115 5 6 0.000705499 -0.000011828 -0.001435059 6 6 0.000425560 0.000039793 -0.000145078 7 6 0.000210455 -0.000140850 0.001468122 8 6 0.000210458 0.000140837 0.001468171 9 1 0.000035246 -0.000003366 -0.000013468 10 1 0.000066632 -0.000004221 -0.000211797 11 1 0.000066630 0.000004225 -0.000211787 12 1 0.000035242 0.000003367 -0.000013455 13 1 0.000026985 0.000040896 0.000189419 14 1 0.000036977 0.000094406 0.000154873 15 16 -0.000999498 -0.000000009 0.000214084 16 8 0.000779233 0.000000041 -0.002305343 17 8 -0.003185972 -0.000000050 0.000127218 18 1 0.000036979 -0.000094404 0.000154864 19 1 0.000026987 -0.000040903 0.000189426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185972 RMS 0.000717198 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004725176 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23265 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703096 -0.712074 -0.347630 2 6 0 0.703098 0.712079 -0.347613 3 6 0 1.882034 1.412569 -0.119897 4 6 0 3.062634 0.697342 0.137149 5 6 0 3.062632 -0.697356 0.137129 6 6 0 1.882030 -1.412573 -0.119934 7 6 0 -0.655762 -1.321601 -0.463787 8 6 0 -0.655758 1.321613 -0.463760 9 1 0 1.888793 2.500732 -0.115826 10 1 0 3.982795 1.241601 0.347142 11 1 0 3.982793 -1.241623 0.347107 12 1 0 1.888786 -2.500737 -0.115892 13 1 0 -0.752635 -2.257294 0.118106 14 1 0 -0.895853 1.620111 -1.502143 15 16 0 -1.693951 0.000002 0.141188 16 8 0 -2.971969 0.000010 -0.531379 17 8 0 -1.664579 -0.000012 1.586065 18 1 0 -0.895860 -1.620078 -1.502175 19 1 0 -0.752628 2.257295 0.118151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424152 0.000000 3 C 2.440464 1.390119 0.000000 4 C 2.790857 2.408862 1.404079 0.000000 5 C 2.408862 2.790857 2.431390 1.394698 0.000000 6 C 1.390119 2.440464 2.825143 2.431390 1.404079 7 C 1.493825 2.448643 3.746245 4.273608 3.818015 8 C 2.448643 1.493825 2.562597 3.818015 4.273608 9 H 3.432453 2.158443 1.088192 2.166591 3.416088 10 H 3.880204 3.394038 2.158832 1.089501 2.156469 11 H 3.394038 3.880204 3.417019 2.156469 1.089501 12 H 2.158443 3.432453 3.913314 3.416088 2.166591 13 H 2.173423 3.339645 4.523939 4.825610 4.121896 14 H 3.054280 2.171200 3.109716 4.382739 4.871085 15 S 2.547907 2.547907 3.853723 4.807432 4.807433 16 O 3.747923 3.747923 5.072078 6.111434 6.111434 17 O 3.138805 3.138803 4.181406 4.993215 4.993218 18 H 2.171200 3.054282 4.338703 4.871088 4.382739 19 H 3.339646 2.173424 2.776990 4.121897 4.825612 6 7 8 9 10 6 C 0.000000 7 C 2.562597 0.000000 8 C 3.746246 2.643213 0.000000 9 H 3.913314 4.605004 2.825972 0.000000 10 H 3.417019 5.361327 4.709580 2.486886 0.000000 11 H 2.158832 4.709579 5.361327 4.313278 2.483223 12 H 1.088192 2.825972 4.605005 5.001469 4.313278 13 H 2.776990 1.106122 3.627193 5.447080 5.892285 14 H 4.338699 3.128817 1.106791 3.232896 5.231093 15 S 3.853725 1.786187 1.786187 4.376730 5.814588 16 O 5.072079 2.667590 2.667590 5.482089 7.119135 17 O 4.181411 2.639356 2.639355 4.666541 5.913490 18 H 3.109715 1.106791 3.128818 5.163074 5.950669 19 H 4.523941 3.627193 1.106122 2.662914 4.848537 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848536 2.662916 0.000000 14 H 5.950667 5.163070 4.204758 0.000000 15 S 5.814590 4.376733 2.445812 2.441772 0.000000 16 O 7.119136 5.482089 3.231516 2.806664 1.444187 17 O 5.913494 4.666549 2.842863 3.571102 1.445175 18 H 5.231093 3.232893 1.746960 3.240190 2.441772 19 H 5.892288 5.447083 4.514589 1.746960 2.445812 16 17 18 19 16 O 0.000000 17 O 2.488542 0.000000 18 H 2.806663 3.571102 0.000000 19 H 3.231516 2.842862 4.204759 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809514 0.7111350 0.6342565 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9634704709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948124099110E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189943 0.000001833 0.000938458 2 6 0.000189950 -0.000001844 0.000938446 3 6 0.000404509 -0.000038951 -0.000145010 4 6 0.000663165 0.000011840 -0.001387674 5 6 0.000663148 -0.000011809 -0.001387624 6 6 0.000404488 0.000038958 -0.000144934 7 6 0.000203353 -0.000136712 0.001432137 8 6 0.000203356 0.000136697 0.001432181 9 1 0.000033471 -0.000003299 -0.000013489 10 1 0.000061740 -0.000004174 -0.000204390 11 1 0.000061739 0.000004178 -0.000204381 12 1 0.000033468 0.000003300 -0.000013478 13 1 0.000026472 0.000041448 0.000184713 14 1 0.000035300 0.000092100 0.000152705 15 16 -0.000947376 -0.000000009 0.000211010 16 8 0.000794792 0.000000041 -0.002222905 17 8 -0.003083293 -0.000000044 0.000096822 18 1 0.000035301 -0.000092098 0.000152696 19 1 0.000026474 -0.000041454 0.000184719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003083293 RMS 0.000693620 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004919053 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47695 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704356 -0.711987 -0.340742 2 6 0 0.704359 0.711991 -0.340725 3 6 0 1.884945 1.412430 -0.120997 4 6 0 3.067538 0.697352 0.126931 5 6 0 3.067536 -0.697366 0.126912 6 6 0 1.884941 -1.412435 -0.121033 7 6 0 -0.654202 -1.322575 -0.453171 8 6 0 -0.654198 1.322586 -0.453144 9 1 0 1.891688 2.500603 -0.117035 10 1 0 3.989344 1.241641 0.329490 11 1 0 3.989341 -1.241662 0.329456 12 1 0 1.891681 -2.500608 -0.117100 13 1 0 -0.750335 -2.254579 0.134980 14 1 0 -0.892984 1.628598 -1.489778 15 16 0 -1.696451 0.000002 0.141729 16 8 0 -2.967714 0.000010 -0.543803 17 8 0 -1.681637 -0.000013 1.586816 18 1 0 -0.892991 -1.628565 -1.489811 19 1 0 -0.750329 2.254579 0.135026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423978 0.000000 3 C 2.440333 1.390208 0.000000 4 C 2.790983 2.409053 1.404041 0.000000 5 C 2.409053 2.790983 2.431301 1.394719 0.000000 6 C 1.390208 2.440333 2.824865 2.431301 1.404041 7 C 1.493700 2.449039 3.746713 4.274105 3.818209 8 C 2.449039 1.493700 2.562350 3.818209 4.274106 9 H 3.432278 2.158453 1.088201 2.166531 3.416012 10 H 3.880337 3.394237 2.158843 1.089498 2.156505 11 H 3.394237 3.880337 3.416958 2.156505 1.089498 12 H 2.158453 3.432278 3.913046 3.416012 2.166531 13 H 2.173023 3.338109 4.522962 4.825984 4.123242 14 H 3.057796 2.170712 3.104380 4.377979 4.869242 15 S 2.550212 2.550212 3.858805 4.814781 4.814782 16 O 3.745967 3.745967 5.071685 6.112318 6.112318 17 O 3.148865 3.148864 4.199063 5.017196 5.017198 18 H 2.170713 3.057798 4.340303 4.869244 4.377979 19 H 3.338110 2.173024 2.778386 4.123243 4.825986 6 7 8 9 10 6 C 0.000000 7 C 2.562350 0.000000 8 C 3.746714 2.645161 0.000000 9 H 3.913046 4.605565 2.825283 0.000000 10 H 3.416958 5.361929 4.709729 2.486872 0.000000 11 H 2.158843 4.709729 5.361930 4.313242 2.483303 12 H 1.088201 2.825283 4.605566 5.001211 4.313242 13 H 2.778386 1.106253 3.626464 5.445691 5.892873 14 H 4.340301 3.137036 1.106920 3.224781 5.224615 15 S 3.858807 1.785888 1.785888 4.381177 5.822817 16 O 5.071685 2.666417 2.666417 5.481686 7.120740 17 O 4.199067 2.639383 2.639382 4.682397 5.939916 18 H 3.104379 1.106920 3.137037 5.166138 5.948540 19 H 4.522964 3.626465 1.106253 2.665392 4.850604 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.850604 2.665394 0.000000 14 H 5.948538 5.166134 4.211799 0.000000 15 S 5.822818 4.381179 2.445059 2.441250 0.000000 16 O 7.120740 5.481686 3.234298 2.802084 1.444320 17 O 5.939919 4.682404 2.838700 3.569283 1.445163 18 H 5.224614 3.224777 1.747052 3.257164 2.441250 19 H 5.892875 5.445694 4.509158 1.747052 2.445059 16 17 18 19 16 O 0.000000 17 O 2.488681 0.000000 18 H 2.802082 3.569284 0.000000 19 H 3.234298 2.838700 4.211800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834626 0.7095083 0.6326728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8724728366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951632909441E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184064 0.000001435 0.000902922 2 6 0.000184070 -0.000001446 0.000902910 3 6 0.000384013 -0.000038126 -0.000144356 4 6 0.000622533 0.000011837 -0.001341139 5 6 0.000622519 -0.000011806 -0.001341096 6 6 0.000383995 0.000038132 -0.000144289 7 6 0.000196283 -0.000132499 0.001396001 8 6 0.000196285 0.000132482 0.001396040 9 1 0.000031740 -0.000003233 -0.000013444 10 1 0.000057067 -0.000004131 -0.000197156 11 1 0.000057066 0.000004135 -0.000197149 12 1 0.000031738 0.000003233 -0.000013434 13 1 0.000025933 0.000041967 0.000179932 14 1 0.000033700 0.000089731 0.000150480 15 16 -0.000897234 -0.000000008 0.000207359 16 8 0.000808033 0.000000039 -0.002141540 17 8 -0.002981443 -0.000000038 0.000067552 18 1 0.000033701 -0.000089731 0.000150473 19 1 0.000025935 -0.000041972 0.000179936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002981443 RMS 0.000670440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005127343 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72125 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705615 -0.711899 -0.333890 2 6 0 0.705617 0.711904 -0.333873 3 6 0 1.887799 1.412293 -0.122127 4 6 0 3.072302 0.697364 0.116721 5 6 0 3.072300 -0.697378 0.116703 6 6 0 1.887795 -1.412297 -0.122163 7 6 0 -0.652643 -1.323548 -0.442474 8 6 0 -0.652638 1.323560 -0.442446 9 1 0 1.894525 2.500475 -0.118279 10 1 0 3.995683 1.241680 0.311883 11 1 0 3.995680 -1.241701 0.311849 12 1 0 1.894517 -2.500480 -0.118343 13 1 0 -0.748011 -2.251757 0.152014 14 1 0 -0.890166 1.637174 -1.477233 15 16 0 -1.698892 0.000002 0.142278 16 8 0 -2.963245 0.000010 -0.556185 17 8 0 -1.698690 -0.000013 1.587432 18 1 0 -0.890173 -1.637141 -1.477267 19 1 0 -0.748004 2.251757 0.152060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423803 0.000000 3 C 2.440204 1.390300 0.000000 4 C 2.791107 2.409241 1.404001 0.000000 5 C 2.409241 2.791107 2.431212 1.394741 0.000000 6 C 1.390300 2.440204 2.824590 2.431212 1.404001 7 C 1.493576 2.449435 3.747172 4.274576 3.818373 8 C 2.449435 1.493576 2.562090 3.818373 4.274576 9 H 3.432105 2.158464 1.088210 2.166471 3.415938 10 H 3.880469 3.394436 2.158853 1.089495 2.156542 11 H 3.394436 3.880469 3.416896 2.156542 1.089495 12 H 2.158464 3.432105 3.912780 3.415938 2.166471 13 H 2.172624 3.336527 4.521937 4.826319 4.124575 14 H 3.061356 2.170236 3.099029 4.373224 4.867433 15 S 2.552488 2.552487 3.863785 4.821956 4.821957 16 O 3.743898 3.743898 5.071054 6.112850 6.112850 17 O 3.158947 3.158945 4.216646 5.041001 5.041003 18 H 2.170236 3.061358 4.341956 4.867435 4.373224 19 H 3.336528 2.172624 2.779809 4.124576 4.826321 6 7 8 9 10 6 C 0.000000 7 C 2.562089 0.000000 8 C 3.747172 2.647108 0.000000 9 H 3.912780 4.606118 2.824580 0.000000 10 H 3.416896 5.362498 4.709842 2.486860 0.000000 11 H 2.158853 4.709842 5.362498 4.313206 2.483381 12 H 1.088210 2.824580 4.606118 5.000955 4.313206 13 H 2.779810 1.106383 3.625654 5.444242 5.893411 14 H 4.341954 3.145317 1.107049 3.216605 5.218130 15 S 3.863786 1.785597 1.785596 4.385533 5.830842 16 O 5.071054 2.665262 2.665262 5.481060 7.121936 17 O 4.216650 2.639409 2.639408 4.698200 5.966130 18 H 3.099027 1.107049 3.145318 5.169261 5.946449 19 H 4.521939 3.625655 1.106383 2.667940 4.852666 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852666 2.667942 0.000000 14 H 5.946447 5.169258 4.218820 0.000000 15 S 5.830843 4.385535 2.444317 2.440735 0.000000 16 O 7.121936 5.481060 3.237170 2.797551 1.444451 17 O 5.966134 4.698206 2.834532 3.567389 1.445155 18 H 5.218129 3.216602 1.747146 3.274315 2.440734 19 H 5.893414 5.444244 4.503515 1.747146 2.444317 16 17 18 19 16 O 0.000000 17 O 2.488814 0.000000 18 H 2.797549 3.567389 0.000000 19 H 3.237170 2.834531 4.218821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858819 0.7079216 0.6311291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7835449363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955025936480E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178113 0.000001078 0.000868367 2 6 0.000178117 -0.000001090 0.000868358 3 6 0.000364146 -0.000037309 -0.000143280 4 6 0.000583550 0.000011876 -0.001295468 5 6 0.000583537 -0.000011846 -0.001295427 6 6 0.000364131 0.000037315 -0.000143219 7 6 0.000189270 -0.000128245 0.001359751 8 6 0.000189272 0.000128226 0.001359784 9 1 0.000030057 -0.000003167 -0.000013349 10 1 0.000052607 -0.000004090 -0.000190091 11 1 0.000052605 0.000004093 -0.000190083 12 1 0.000030054 0.000003167 -0.000013340 13 1 0.000025373 0.000042449 0.000175086 14 1 0.000032172 0.000087303 0.000148199 15 16 -0.000849016 -0.000000006 0.000203272 16 8 0.000819037 0.000000038 -0.002061340 17 8 -0.002880569 -0.000000036 0.000039499 18 1 0.000032173 -0.000087301 0.000148192 19 1 0.000025374 -0.000042455 0.000175091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002880569 RMS 0.000647662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005349261 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96554 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706872 -0.711812 -0.327071 2 6 0 0.706874 0.711817 -0.327055 3 6 0 1.890596 1.412157 -0.123285 4 6 0 3.076926 0.697376 0.106520 5 6 0 3.076924 -0.697390 0.106502 6 6 0 1.890592 -1.412161 -0.123321 7 6 0 -0.651085 -1.324520 -0.431697 8 6 0 -0.651081 1.324531 -0.431669 9 1 0 1.897301 2.500349 -0.119555 10 1 0 4.001814 1.241718 0.294319 11 1 0 4.001810 -1.241739 0.294286 12 1 0 1.897294 -2.500353 -0.119618 13 1 0 -0.745663 -2.248827 0.169203 14 1 0 -0.887401 1.645835 -1.464507 15 16 0 -1.701274 0.000002 0.142832 16 8 0 -2.958565 0.000011 -0.568524 17 8 0 -1.715734 -0.000013 1.587909 18 1 0 -0.887408 -1.645802 -1.464541 19 1 0 -0.745656 2.248827 0.169250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423629 0.000000 3 C 2.440077 1.390394 0.000000 4 C 2.791231 2.409427 1.403958 0.000000 5 C 2.409427 2.791231 2.431123 1.394766 0.000000 6 C 1.390394 2.440077 2.824317 2.431123 1.403958 7 C 1.493454 2.449830 3.747620 4.275021 3.818507 8 C 2.449830 1.493454 2.561816 3.818508 4.275021 9 H 3.431933 2.158476 1.088219 2.166410 3.415866 10 H 3.880599 3.394632 2.158861 1.089493 2.156580 11 H 3.394632 3.880599 3.416834 2.156580 1.089493 12 H 2.158476 3.431933 3.912517 3.415866 2.166410 13 H 2.172225 3.334899 4.520865 4.826617 4.125901 14 H 3.064958 2.169770 3.093663 4.368476 4.865659 15 S 2.554731 2.554731 3.868660 4.828958 4.828959 16 O 3.741713 3.741713 5.070183 6.113031 6.113031 17 O 3.169042 3.169041 4.234151 5.064628 5.064630 18 H 2.169770 3.064959 4.343660 4.865661 4.368476 19 H 3.334900 2.172225 2.781263 4.125902 4.826619 6 7 8 9 10 6 C 0.000000 7 C 2.561816 0.000000 8 C 3.747621 2.649051 0.000000 9 H 3.912517 4.606661 2.823865 0.000000 10 H 3.416834 5.363035 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363035 4.313171 2.483457 12 H 1.088219 2.823865 4.606661 5.000701 4.313171 13 H 2.781263 1.106513 3.624760 5.442731 5.893904 14 H 4.343658 3.153657 1.107176 3.208373 5.211640 15 S 3.868661 1.785311 1.785311 4.389798 5.838665 16 O 5.070183 2.664126 2.664126 5.480210 7.122725 17 O 4.234154 2.639433 2.639432 4.713944 5.992131 18 H 3.093662 1.107176 3.153657 5.172442 5.944396 19 H 4.520867 3.624760 1.106513 2.670561 4.854728 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854728 2.670563 0.000000 14 H 5.944394 5.172439 4.225813 0.000000 15 S 5.838666 4.389800 2.443587 2.440225 0.000000 16 O 7.122725 5.480210 3.240131 2.793071 1.444579 17 O 5.992133 4.713950 2.830359 3.565417 1.445149 18 H 5.211640 3.208370 1.747241 3.291637 2.440225 19 H 5.893906 5.442733 4.497654 1.747241 2.443587 16 17 18 19 16 O 0.000000 17 O 2.488942 0.000000 18 H 2.793070 3.565417 0.000000 19 H 3.240131 2.830358 4.225814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882117 0.7063747 0.6296251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6966938742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958305125522E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172194 0.000000607 0.000834758 2 6 0.000172199 -0.000000619 0.000834748 3 6 0.000344741 -0.000036499 -0.000141880 4 6 0.000546252 0.000011803 -0.001250609 5 6 0.000546241 -0.000011774 -0.001250574 6 6 0.000344728 0.000036504 -0.000141826 7 6 0.000182316 -0.000123936 0.001323431 8 6 0.000182318 0.000123917 0.001323462 9 1 0.000028422 -0.000003102 -0.000013213 10 1 0.000048350 -0.000004052 -0.000183183 11 1 0.000048349 0.000004055 -0.000183177 12 1 0.000028420 0.000003103 -0.000013205 13 1 0.000024795 0.000042896 0.000170182 14 1 0.000030710 0.000084822 0.000145868 15 16 -0.000802660 -0.000000007 0.000198835 16 8 0.000827910 0.000000036 -0.001982355 17 8 -0.002780790 -0.000000031 0.000012691 18 1 0.000030711 -0.000084822 0.000145861 19 1 0.000024796 -0.000042902 0.000170185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780790 RMS 0.000625288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005586438 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20984 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708125 -0.711725 -0.320287 2 6 0 0.708127 0.711730 -0.320270 3 6 0 1.893335 1.412022 -0.124471 4 6 0 3.081410 0.697389 0.096327 5 6 0 3.081408 -0.697403 0.096309 6 6 0 1.893330 -1.412026 -0.124506 7 6 0 -0.649529 -1.325489 -0.420841 8 6 0 -0.649524 1.325500 -0.420813 9 1 0 1.900017 2.500223 -0.120861 10 1 0 4.007738 1.241756 0.276797 11 1 0 4.007735 -1.241776 0.276765 12 1 0 1.900010 -2.500227 -0.120923 13 1 0 -0.743293 -2.245787 0.186543 14 1 0 -0.884685 1.654578 -1.451601 15 16 0 -1.703596 0.000002 0.143393 16 8 0 -2.953673 0.000011 -0.580815 17 8 0 -1.732766 -0.000013 1.588246 18 1 0 -0.884692 -1.654545 -1.451636 19 1 0 -0.743286 2.245786 0.186591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423455 0.000000 3 C 2.439952 1.390490 0.000000 4 C 2.791353 2.409612 1.403913 0.000000 5 C 2.409612 2.791353 2.431035 1.394792 0.000000 6 C 1.390490 2.439952 2.824047 2.431035 1.403913 7 C 1.493332 2.450225 3.748060 4.275442 3.818616 8 C 2.450225 1.493332 2.561530 3.818616 4.275442 9 H 3.431762 2.158489 1.088228 2.166349 3.415795 10 H 3.880727 3.394827 2.158868 1.089490 2.156617 11 H 3.394827 3.880727 3.416770 2.156617 1.089490 12 H 2.158489 3.431762 3.912256 3.415795 2.166349 13 H 2.171828 3.333224 4.519745 4.826881 4.127223 14 H 3.068600 2.169314 3.088284 4.363737 4.863921 15 S 2.556942 2.556942 3.873430 4.835788 4.835788 16 O 3.739413 3.739413 5.069074 6.112862 6.112862 17 O 3.179147 3.179146 4.251570 5.088072 5.088073 18 H 2.169314 3.068602 4.345414 4.863923 4.363737 19 H 3.333225 2.171828 2.782749 4.127224 4.826882 6 7 8 9 10 6 C 0.000000 7 C 2.561530 0.000000 8 C 3.748060 2.650989 0.000000 9 H 3.912256 4.607195 2.823138 0.000000 10 H 3.416770 5.363542 4.709965 2.486837 0.000000 11 H 2.158868 4.709965 5.363542 4.313135 2.483532 12 H 1.088228 2.823138 4.607195 5.000450 4.313135 13 H 2.782749 1.106642 3.623777 5.441158 5.894353 14 H 4.345412 3.162050 1.107301 3.200086 5.205150 15 S 3.873431 1.785033 1.785033 4.393970 5.846289 16 O 5.069074 2.663010 2.663010 5.479136 7.123109 17 O 4.251573 2.639454 2.639453 4.729624 6.017913 18 H 3.088284 1.107301 3.162051 5.175680 5.942382 19 H 4.519747 3.623778 1.106642 2.673260 4.856794 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856794 2.673261 0.000000 14 H 5.942381 5.175677 4.232771 0.000000 15 S 5.846289 4.393971 2.442869 2.439722 0.000000 16 O 7.123109 5.479136 3.243181 2.788651 1.444704 17 O 6.017915 4.729628 2.826185 3.563366 1.445147 18 H 5.205150 3.200084 1.747338 3.309123 2.439722 19 H 5.894355 5.441160 4.491572 1.747338 2.442869 16 17 18 19 16 O 0.000000 17 O 2.489064 0.000000 18 H 2.788650 3.563367 0.000000 19 H 3.243181 2.826185 4.232772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904541 0.7048676 0.6281604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6119260548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961472423671E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166251 0.000000163 0.000802031 2 6 0.000166255 -0.000000176 0.000802023 3 6 0.000325962 -0.000035699 -0.000140176 4 6 0.000510511 0.000011757 -0.001206566 5 6 0.000510503 -0.000011729 -0.001206535 6 6 0.000325951 0.000035703 -0.000140128 7 6 0.000175435 -0.000119596 0.001287083 8 6 0.000175436 0.000119575 0.001287110 9 1 0.000026837 -0.000003038 -0.000013042 10 1 0.000044290 -0.000004014 -0.000176425 11 1 0.000044290 0.000004018 -0.000176419 12 1 0.000026836 0.000003039 -0.000013035 13 1 0.000024202 0.000043306 0.000165227 14 1 0.000029311 0.000082293 0.000143489 15 16 -0.000758114 -0.000000006 0.000194123 16 8 0.000834732 0.000000035 -0.001904646 17 8 -0.002682205 -0.000000026 -0.000012826 18 1 0.000029312 -0.000082293 0.000143483 19 1 0.000024203 -0.000043311 0.000165230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682205 RMS 0.000603321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005839584 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45414 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709374 -0.711638 -0.313535 2 6 0 0.709376 0.711643 -0.313519 3 6 0 1.896013 1.411888 -0.125683 4 6 0 3.085754 0.697403 0.086142 5 6 0 3.085752 -0.697416 0.086125 6 6 0 1.896009 -1.411892 -0.125718 7 6 0 -0.647975 -1.326454 -0.409909 8 6 0 -0.647971 1.326465 -0.409880 9 1 0 1.902671 2.500099 -0.122195 10 1 0 4.013458 1.241792 0.259317 11 1 0 4.013454 -1.241812 0.259285 12 1 0 1.902663 -2.500103 -0.122256 13 1 0 -0.740902 -2.242632 0.204031 14 1 0 -0.882019 1.663399 -1.438514 15 16 0 -1.705860 0.000002 0.143958 16 8 0 -2.948570 0.000011 -0.593057 17 8 0 -1.749780 -0.000013 1.588439 18 1 0 -0.882026 -1.663366 -1.438549 19 1 0 -0.740895 2.242631 0.204078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423281 0.000000 3 C 2.439829 1.390587 0.000000 4 C 2.791474 2.409793 1.403867 0.000000 5 C 2.409793 2.791474 2.430948 1.394820 0.000000 6 C 1.390587 2.439829 2.823780 2.430948 1.403867 7 C 1.493212 2.450619 3.748490 4.275839 3.818699 8 C 2.450619 1.493212 2.561234 3.818699 4.275839 9 H 3.431593 2.158503 1.088237 2.166287 3.415726 10 H 3.880853 3.395019 2.158873 1.089488 2.156656 11 H 3.395019 3.880853 3.416707 2.156656 1.089488 12 H 2.158503 3.431593 3.911998 3.415726 2.166287 13 H 2.171432 3.331502 4.518579 4.827112 4.128545 14 H 3.072282 2.168869 3.082896 4.359008 4.862220 15 S 2.559118 2.559117 3.878095 4.842445 4.842446 16 O 3.736995 3.736995 5.067724 6.112343 6.112343 17 O 3.189256 3.189255 4.268898 5.111329 5.111330 18 H 2.168870 3.072283 4.347218 4.862221 4.359008 19 H 3.331503 2.171433 2.784271 4.128545 4.827113 6 7 8 9 10 6 C 0.000000 7 C 2.561234 0.000000 8 C 3.748490 2.652919 0.000000 9 H 3.911998 4.607720 2.822402 0.000000 10 H 3.416707 5.364020 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364020 4.313100 2.483604 12 H 1.088237 2.822402 4.607720 5.000202 4.313100 13 H 2.784271 1.106770 3.622703 5.439523 5.894762 14 H 4.347216 3.170493 1.107425 3.191749 5.198661 15 S 3.878095 1.784761 1.784761 4.398047 5.853712 16 O 5.067724 2.661915 2.661915 5.477837 7.123089 17 O 4.268901 2.639472 2.639472 4.745233 6.043473 18 H 3.082895 1.107425 3.170494 5.178974 5.940409 19 H 4.518580 3.622704 1.106770 2.676040 4.858869 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858869 2.676041 0.000000 14 H 5.940407 5.178971 4.239688 0.000000 15 S 5.853713 4.398049 2.442163 2.439226 0.000000 16 O 7.123089 5.477836 3.246320 2.784294 1.444825 17 O 6.043475 4.745237 2.822014 3.561236 1.445149 18 H 5.198661 3.191747 1.747437 3.326766 2.439226 19 H 5.894763 5.439524 4.485264 1.747437 2.442163 16 17 18 19 16 O 0.000000 17 O 2.489181 0.000000 18 H 2.784293 3.561236 0.000000 19 H 3.246321 2.822013 4.239688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926110 0.7034000 0.6267348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5292467131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000291 0.000000 0.000273 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964529779204E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160319 -0.000000290 0.000770158 2 6 0.000160322 0.000000277 0.000770150 3 6 0.000307767 -0.000034907 -0.000138217 4 6 0.000476309 0.000011698 -0.001163319 5 6 0.000476301 -0.000011672 -0.001163291 6 6 0.000307758 0.000034912 -0.000138175 7 6 0.000168634 -0.000115231 0.001250742 8 6 0.000168636 0.000115209 0.001250765 9 1 0.000025303 -0.000002975 -0.000012843 10 1 0.000040423 -0.000003978 -0.000169813 11 1 0.000040422 0.000003982 -0.000169808 12 1 0.000025302 0.000002975 -0.000012837 13 1 0.000023598 0.000043677 0.000160228 14 1 0.000027973 0.000079720 0.000141066 15 16 -0.000715333 -0.000000005 0.000189196 16 8 0.000839585 0.000000032 -0.001828260 17 8 -0.002584893 -0.000000022 -0.000037030 18 1 0.000027973 -0.000079720 0.000141060 19 1 0.000023599 -0.000043681 0.000160230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584893 RMS 0.000581761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006109772 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69844 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710618 -0.711552 -0.306816 2 6 0 0.710620 0.711556 -0.306799 3 6 0 1.898631 1.411756 -0.126921 4 6 0 3.089960 0.697418 0.075967 5 6 0 3.089958 -0.697431 0.075949 6 6 0 1.898626 -1.411760 -0.126955 7 6 0 -0.646425 -1.327414 -0.398900 8 6 0 -0.646420 1.327425 -0.398871 9 1 0 1.905262 2.499976 -0.123555 10 1 0 4.018975 1.241828 0.241878 11 1 0 4.018971 -1.241848 0.241847 12 1 0 1.905254 -2.499981 -0.123616 13 1 0 -0.738491 -2.239363 0.221662 14 1 0 -0.879402 1.672296 -1.425246 15 16 0 -1.708064 0.000001 0.144528 16 8 0 -2.943257 0.000011 -0.605246 17 8 0 -1.766774 -0.000014 1.588488 18 1 0 -0.879408 -1.672262 -1.425282 19 1 0 -0.738484 2.239361 0.221709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423109 0.000000 3 C 2.439709 1.390686 0.000000 4 C 2.791593 2.409973 1.403819 0.000000 5 C 2.409973 2.791593 2.430861 1.394848 0.000000 6 C 1.390686 2.439709 2.823517 2.430861 1.403819 7 C 1.493094 2.451011 3.748911 4.276215 3.818758 8 C 2.451011 1.493094 2.560928 3.818758 4.276215 9 H 3.431425 2.158517 1.088245 2.166226 3.415658 10 H 3.880978 3.395209 2.158876 1.089485 2.156694 11 H 3.395209 3.880978 3.416642 2.156694 1.089485 12 H 2.158517 3.431425 3.911744 3.415658 2.166226 13 H 2.171039 3.329732 4.517366 4.827313 4.129868 14 H 3.076001 2.168436 3.077498 4.354292 4.860556 15 S 2.561258 2.561257 3.882652 4.848930 4.848931 16 O 3.734459 3.734459 5.066132 6.111476 6.111475 17 O 3.199365 3.199364 4.286131 5.134394 5.134395 18 H 2.168436 3.076002 4.349071 4.860557 4.354292 19 H 3.329733 2.171039 2.785830 4.129868 4.827314 6 7 8 9 10 6 C 0.000000 7 C 2.560928 0.000000 8 C 3.748911 2.654839 0.000000 9 H 3.911744 4.608236 2.821659 0.000000 10 H 3.416642 5.364471 4.709968 2.486817 0.000000 11 H 2.158876 4.709968 5.364472 4.313065 2.483675 12 H 1.088245 2.821659 4.608236 4.999957 4.313065 13 H 2.785830 1.106898 3.621535 5.437825 5.895132 14 H 4.349069 3.178982 1.107548 3.183365 5.192177 15 S 3.882652 1.784495 1.784495 4.402030 5.860937 16 O 5.066132 2.660841 2.660842 5.476312 7.122668 17 O 4.286133 2.639486 2.639486 4.760766 6.068808 18 H 3.077498 1.107548 3.178982 5.182322 5.938477 19 H 4.517367 3.621535 1.106898 2.678903 4.860956 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 4.860956 2.678904 0.000000 14 H 5.938475 5.182320 4.246555 0.000000 15 S 5.860938 4.402031 2.441469 2.438737 0.000000 16 O 7.122668 5.476312 3.249548 2.780006 1.444944 17 O 6.068810 4.760770 2.817848 3.559023 1.445154 18 H 5.192177 3.183363 1.747537 3.344558 2.438737 19 H 5.895133 5.437827 4.478724 1.747537 2.441469 16 17 18 19 16 O 0.000000 17 O 2.489293 0.000000 18 H 2.780005 3.559023 0.000000 19 H 3.249548 2.817847 4.246556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946843 0.7019720 0.6253482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4486603255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967479138996E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154412 -0.000000751 0.000739109 2 6 0.000154415 0.000000738 0.000739103 3 6 0.000290160 -0.000034127 -0.000136037 4 6 0.000443601 0.000011631 -0.001120858 5 6 0.000443595 -0.000011606 -0.001120835 6 6 0.000290152 0.000034131 -0.000136000 7 6 0.000161922 -0.000110852 0.001214440 8 6 0.000161924 0.000110830 0.001214460 9 1 0.000023821 -0.000002913 -0.000012620 10 1 0.000036741 -0.000003943 -0.000163342 11 1 0.000036740 0.000003946 -0.000163338 12 1 0.000023819 0.000002913 -0.000012614 13 1 0.000022985 0.000044007 0.000155190 14 1 0.000026692 0.000077107 0.000138600 15 16 -0.000674272 -0.000000004 0.000184096 16 8 0.000842541 0.000000030 -0.001753236 17 8 -0.002488926 -0.000000019 -0.000059907 18 1 0.000026692 -0.000077108 0.000138596 19 1 0.000022985 -0.000044012 0.000155192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002488926 RMS 0.000560610 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006398280 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94274 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711855 -0.711467 -0.300128 2 6 0 0.711858 0.711471 -0.300112 3 6 0 1.901187 1.411626 -0.128182 4 6 0 3.094027 0.697433 0.065800 5 6 0 3.094025 -0.697445 0.065783 6 6 0 1.901183 -1.411630 -0.128216 7 6 0 -0.644877 -1.328369 -0.387816 8 6 0 -0.644872 1.328379 -0.387787 9 1 0 1.907790 2.499856 -0.124940 10 1 0 4.024290 1.241862 0.224481 11 1 0 4.024286 -1.241882 0.224450 12 1 0 1.907781 -2.499860 -0.125001 13 1 0 -0.736061 -2.235975 0.239431 14 1 0 -0.876832 1.681263 -1.411798 15 16 0 -1.710209 0.000001 0.145101 16 8 0 -2.937734 0.000012 -0.617380 17 8 0 -1.783745 -0.000014 1.588391 18 1 0 -0.876839 -1.681229 -1.411834 19 1 0 -0.736054 2.235973 0.239479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422937 0.000000 3 C 2.439590 1.390785 0.000000 4 C 2.791710 2.410149 1.403769 0.000000 5 C 2.410149 2.791710 2.430775 1.394878 0.000000 6 C 1.390785 2.439590 2.823257 2.430775 1.403769 7 C 1.492977 2.451401 3.749323 4.276569 3.818796 8 C 2.451401 1.492977 2.560614 3.818796 4.276569 9 H 3.431259 2.158532 1.088254 2.166165 3.415591 10 H 3.881100 3.395397 2.158879 1.089483 2.156732 11 H 3.395397 3.881100 3.416578 2.156732 1.089483 12 H 2.158532 3.431259 3.911493 3.415591 2.166165 13 H 2.170648 3.327914 4.516106 4.827485 4.131197 14 H 3.079755 2.168013 3.072095 4.349591 4.858931 15 S 2.563360 2.563360 3.887101 4.855243 4.855244 16 O 3.731803 3.731803 5.064299 6.110260 6.110260 17 O 3.209469 3.209468 4.303264 5.157265 5.157266 18 H 2.168013 3.079756 4.350971 4.858932 4.349591 19 H 3.327914 2.170648 2.787429 4.131197 4.827486 6 7 8 9 10 6 C 0.000000 7 C 2.560614 0.000000 8 C 3.749323 2.656748 0.000000 9 H 3.911493 4.608743 2.820909 0.000000 10 H 3.416578 5.364897 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364897 4.313030 2.483744 12 H 1.088254 2.820909 4.608743 4.999715 4.313030 13 H 2.787430 1.107024 3.620268 5.436065 5.895466 14 H 4.350970 3.187510 1.107669 3.174936 5.185700 15 S 3.887102 1.784237 1.784237 4.405918 5.867964 16 O 5.064299 2.659791 2.659791 5.474561 7.121847 17 O 4.303266 2.639497 2.639496 4.776220 6.093914 18 H 3.072094 1.107669 3.187511 5.185723 5.936587 19 H 4.516107 3.620268 1.107024 2.681855 4.863060 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863060 2.681856 0.000000 14 H 5.936585 5.185721 4.253366 0.000000 15 S 5.867965 4.405918 2.440789 2.438256 0.000000 16 O 7.121847 5.474560 3.252864 2.775792 1.445058 17 O 6.093915 4.776223 2.813691 3.556728 1.445162 18 H 5.185700 3.174934 1.747638 3.362492 2.438256 19 H 5.895468 5.436066 4.471947 1.747638 2.440789 16 17 18 19 16 O 0.000000 17 O 2.489400 0.000000 18 H 2.775791 3.556728 0.000000 19 H 3.252864 2.813691 4.253367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966759 0.7005833 0.6240001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3701707002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970322446987E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148543 -0.000001217 0.000708865 2 6 0.000148545 0.000001204 0.000708860 3 6 0.000273139 -0.000033357 -0.000133661 4 6 0.000412350 0.000011554 -0.001079178 5 6 0.000412346 -0.000011529 -0.001079159 6 6 0.000273133 0.000033361 -0.000133629 7 6 0.000155305 -0.000106469 0.001178207 8 6 0.000155307 0.000106448 0.001178224 9 1 0.000022389 -0.000002851 -0.000012376 10 1 0.000033239 -0.000003910 -0.000157010 11 1 0.000033239 0.000003913 -0.000157007 12 1 0.000022389 0.000002851 -0.000012372 13 1 0.000022362 0.000044297 0.000150122 14 1 0.000025465 0.000074458 0.000136096 15 16 -0.000634891 -0.000000004 0.000178862 16 8 0.000843673 0.000000028 -0.001679608 17 8 -0.002394361 -0.000000016 -0.000081451 18 1 0.000025466 -0.000074460 0.000136091 19 1 0.000022363 -0.000044302 0.000150123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394361 RMS 0.000539866 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006706312 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18703 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713086 -0.711382 -0.293472 2 6 0 0.713088 0.711386 -0.293456 3 6 0 1.903681 1.411498 -0.129467 4 6 0 3.097956 0.697449 0.055643 5 6 0 3.097954 -0.697461 0.055626 6 6 0 1.903676 -1.411502 -0.129501 7 6 0 -0.643333 -1.329316 -0.376659 8 6 0 -0.643328 1.329327 -0.376630 9 1 0 1.910252 2.499736 -0.126349 10 1 0 4.029405 1.241896 0.207125 11 1 0 4.029401 -1.241915 0.207094 12 1 0 1.910244 -2.499740 -0.126409 13 1 0 -0.733613 -2.232467 0.257335 14 1 0 -0.874310 1.690297 -1.398169 15 16 0 -1.712296 0.000001 0.145678 16 8 0 -2.932001 0.000012 -0.629456 17 8 0 -1.800689 -0.000014 1.588145 18 1 0 -0.874317 -1.690264 -1.398206 19 1 0 -0.733606 2.232464 0.257383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422767 0.000000 3 C 2.439474 1.390885 0.000000 4 C 2.791826 2.410323 1.403719 0.000000 5 C 2.410323 2.791826 2.430691 1.394909 0.000000 6 C 1.390885 2.439474 2.823000 2.430691 1.403719 7 C 1.492862 2.451788 3.749726 4.276904 3.818814 8 C 2.451788 1.492862 2.560293 3.818814 4.276904 9 H 3.431095 2.158547 1.088262 2.166103 3.415526 10 H 3.881220 3.395582 2.158880 1.089480 2.156771 11 H 3.395582 3.881220 3.416513 2.156771 1.089480 12 H 2.158547 3.431095 3.911245 3.415526 2.166103 13 H 2.170260 3.326046 4.514800 4.827630 4.132534 14 H 3.083544 2.167601 3.066687 4.344907 4.857344 15 S 2.565423 2.565423 3.891441 4.861385 4.861385 16 O 3.729025 3.729025 5.062224 6.108696 6.108696 17 O 3.219564 3.219563 4.320291 5.179936 5.179937 18 H 2.167601 3.083545 4.352918 4.857345 4.344907 19 H 3.326046 2.170260 2.789071 4.132534 4.827630 6 7 8 9 10 6 C 0.000000 7 C 2.560293 0.000000 8 C 3.749726 2.658643 0.000000 9 H 3.911245 4.609240 2.820155 0.000000 10 H 3.416513 5.365298 4.709868 2.486800 0.000000 11 H 2.158880 4.709868 5.365298 4.312996 2.483812 12 H 1.088262 2.820155 4.609240 4.999477 4.312996 13 H 2.789072 1.107150 3.618900 5.434242 5.895766 14 H 4.352917 3.196075 1.107788 3.166466 5.179233 15 S 3.891442 1.783985 1.783985 4.409708 5.874794 16 O 5.062223 2.658763 2.658763 5.472583 7.120627 17 O 4.320293 2.639502 2.639502 4.791589 6.118787 18 H 3.066686 1.107788 3.196076 5.189176 5.934740 19 H 4.514801 3.618900 1.107150 2.684897 4.865185 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 4.865185 2.684897 0.000000 14 H 5.934739 5.189174 4.260113 0.000000 15 S 5.874795 4.409709 2.440123 2.437783 0.000000 16 O 7.120627 5.472582 3.256266 2.771656 1.445170 17 O 6.118788 4.791592 2.809547 3.554350 1.445173 18 H 5.179233 3.166464 1.747740 3.380561 2.437783 19 H 5.895768 5.434243 4.464931 1.747740 2.440123 16 17 18 19 16 O 0.000000 17 O 2.489502 0.000000 18 H 2.771656 3.554350 0.000000 19 H 3.256266 2.809546 4.260114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985874 0.6992338 0.6226905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2937815736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973061641810E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142734 -0.000001706 0.000679405 2 6 0.000142736 0.000001693 0.000679400 3 6 0.000256676 -0.000032594 -0.000131113 4 6 0.000382533 0.000011441 -0.001038276 5 6 0.000382529 -0.000011418 -0.001038259 6 6 0.000256672 0.000032597 -0.000131087 7 6 0.000148791 -0.000102095 0.001142074 8 6 0.000148792 0.000102073 0.001142089 9 1 0.000021007 -0.000002791 -0.000012115 10 1 0.000029917 -0.000003875 -0.000150814 11 1 0.000029917 0.000003878 -0.000150811 12 1 0.000021007 0.000002792 -0.000012111 13 1 0.000021734 0.000044544 0.000145025 14 1 0.000024294 0.000071779 0.000133553 15 16 -0.000597187 -0.000000003 0.000173516 16 8 0.000843064 0.000000025 -0.001607396 17 8 -0.002301246 -0.000000012 -0.000101656 18 1 0.000024294 -0.000071780 0.000133550 19 1 0.000021734 -0.000044549 0.000145026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002301246 RMS 0.000519528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007035061 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43133 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714309 -0.711297 -0.286847 2 6 0 0.714311 0.711301 -0.286830 3 6 0 1.906111 1.411372 -0.130775 4 6 0 3.101747 0.697465 0.045496 5 6 0 3.101745 -0.697477 0.045479 6 6 0 1.906107 -1.411376 -0.130809 7 6 0 -0.641793 -1.330255 -0.365431 8 6 0 -0.641789 1.330266 -0.365401 9 1 0 1.912649 2.499619 -0.127781 10 1 0 4.034321 1.241929 0.189811 11 1 0 4.034317 -1.241948 0.189781 12 1 0 1.912641 -2.499623 -0.127841 13 1 0 -0.731148 -2.228836 0.275369 14 1 0 -0.871835 1.699395 -1.384360 15 16 0 -1.714323 0.000001 0.146258 16 8 0 -2.926060 0.000012 -0.641472 17 8 0 -1.817602 -0.000014 1.587749 18 1 0 -0.871841 -1.699362 -1.384397 19 1 0 -0.731140 2.228833 0.275417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422599 0.000000 3 C 2.439360 1.390985 0.000000 4 C 2.791939 2.410494 1.403667 0.000000 5 C 2.410494 2.791939 2.430607 1.394941 0.000000 6 C 1.390985 2.439360 2.822748 2.430607 1.403667 7 C 1.492748 2.452173 3.750120 4.277219 3.818813 8 C 2.452173 1.492748 2.559965 3.818813 4.277219 9 H 3.430934 2.158562 1.088271 2.166042 3.415463 10 H 3.881337 3.395765 2.158880 1.089478 2.156809 11 H 3.395765 3.881337 3.416449 2.156809 1.089478 12 H 2.158562 3.430934 3.911002 3.415463 2.166042 13 H 2.169874 3.324128 4.513447 4.827749 4.133882 14 H 3.087365 2.167201 3.061277 4.340243 4.855798 15 S 2.567446 2.567446 3.895672 4.867355 4.867355 16 O 3.726125 3.726125 5.059905 6.106786 6.106786 17 O 3.229645 3.229644 4.337209 5.202405 5.202406 18 H 2.167201 3.087366 4.354912 4.855798 4.340243 19 H 3.324128 2.169874 2.790758 4.133882 4.827750 6 7 8 9 10 6 C 0.000000 7 C 2.559965 0.000000 8 C 3.750120 2.660521 0.000000 9 H 3.911002 4.609728 2.819398 0.000000 10 H 3.416449 5.365675 4.709784 2.486793 0.000000 11 H 2.158880 4.709784 5.365675 4.312962 2.483877 12 H 1.088271 2.819398 4.609728 4.999242 4.312962 13 H 2.790758 1.107274 3.617427 5.432355 5.896035 14 H 4.354911 3.204671 1.107905 3.157958 5.172780 15 S 3.895672 1.783740 1.783740 4.413402 5.881428 16 O 5.059904 2.657760 2.657760 5.470377 7.119010 17 O 4.337210 2.639504 2.639504 4.806869 6.143424 18 H 3.061276 1.107905 3.204672 5.192679 5.932938 19 H 4.513448 3.617427 1.107274 2.688032 4.867333 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867333 2.688033 0.000000 14 H 5.932937 5.192677 4.266789 0.000000 15 S 5.881428 4.413402 2.439471 2.437317 0.000000 16 O 7.119010 5.470377 3.259755 2.767603 1.445277 17 O 6.143425 4.806871 2.805419 3.551887 1.445187 18 H 5.172780 3.157957 1.747844 3.398757 2.437317 19 H 5.896036 5.432356 4.457669 1.747844 2.439471 16 17 18 19 16 O 0.000000 17 O 2.489600 0.000000 18 H 2.767603 3.551887 0.000000 19 H 3.259755 2.805418 4.266790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004208 0.6979234 0.6214192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2194952693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000265 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975698654327E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136970 -0.000002177 0.000650717 2 6 0.000136971 0.000002165 0.000650711 3 6 0.000240829 -0.000031848 -0.000128406 4 6 0.000354083 0.000011348 -0.000998149 5 6 0.000354079 -0.000011326 -0.000998135 6 6 0.000240825 0.000031852 -0.000128383 7 6 0.000142378 -0.000097732 0.001106060 8 6 0.000142379 0.000097710 0.001106074 9 1 0.000019679 -0.000002732 -0.000011839 10 1 0.000026759 -0.000003843 -0.000144754 11 1 0.000026759 0.000003845 -0.000144752 12 1 0.000019678 0.000002732 -0.000011836 13 1 0.000021101 0.000044748 0.000139910 14 1 0.000023172 0.000069072 0.000130975 15 16 -0.000561048 -0.000000003 0.000168098 16 8 0.000840742 0.000000023 -0.001536639 17 8 -0.002209630 -0.000000009 -0.000120535 18 1 0.000023172 -0.000069074 0.000130971 19 1 0.000021101 -0.000044752 0.000139911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209630 RMS 0.000499595 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007386820 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67563 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715523 -0.711214 -0.280252 2 6 0 0.715525 0.711218 -0.280236 3 6 0 1.908478 1.411248 -0.132105 4 6 0 3.105401 0.697481 0.035360 5 6 0 3.105398 -0.697493 0.035343 6 6 0 1.908473 -1.411252 -0.132139 7 6 0 -0.640258 -1.331185 -0.354131 8 6 0 -0.640253 1.331195 -0.354102 9 1 0 1.914981 2.499504 -0.129235 10 1 0 4.039039 1.241961 0.172538 11 1 0 4.039035 -1.241980 0.172508 12 1 0 1.914972 -2.499508 -0.129294 13 1 0 -0.728666 -2.225081 0.293528 14 1 0 -0.869406 1.708553 -1.370369 15 16 0 -1.716291 0.000001 0.146840 16 8 0 -2.919912 0.000012 -0.653425 17 8 0 -1.834481 -0.000014 1.587203 18 1 0 -0.869412 -1.708520 -1.370407 19 1 0 -0.728659 2.225077 0.293577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422432 0.000000 3 C 2.439249 1.391086 0.000000 4 C 2.792051 2.410662 1.403614 0.000000 5 C 2.410662 2.792051 2.430524 1.394974 0.000000 6 C 1.391086 2.439249 2.822500 2.430524 1.403614 7 C 1.492637 2.452554 3.750505 4.277517 3.818795 8 C 2.452554 1.492637 2.559633 3.818795 4.277517 9 H 3.430774 2.158578 1.088279 2.165982 3.415402 10 H 3.881453 3.395944 2.158879 1.089476 2.156847 11 H 3.395944 3.881453 3.416384 2.156847 1.089476 12 H 2.158578 3.430774 3.910762 3.415402 2.165982 13 H 2.169493 3.322160 4.512048 4.827845 4.135243 14 H 3.091217 2.166812 3.055867 4.335600 4.854292 15 S 2.569427 2.569427 3.899792 4.873153 4.873153 16 O 3.723101 3.723102 5.057342 6.104529 6.104529 17 O 3.239709 3.239708 4.354012 5.224667 5.224668 18 H 2.166812 3.091218 4.356950 4.854292 4.335600 19 H 3.322160 2.169493 2.792492 4.135243 4.827846 6 7 8 9 10 6 C 0.000000 7 C 2.559633 0.000000 8 C 3.750505 2.662381 0.000000 9 H 3.910762 4.610206 2.818640 0.000000 10 H 3.416384 5.366031 4.709680 2.486786 0.000000 11 H 2.158879 4.709680 5.366031 4.312929 2.483941 12 H 1.088279 2.818640 4.610206 4.999011 4.312929 13 H 2.792492 1.107397 3.615846 5.430405 5.896273 14 H 4.356949 3.213293 1.108020 3.149417 5.166343 15 S 3.899792 1.783502 1.783502 4.416997 5.887865 16 O 5.057341 2.656781 2.656781 5.467944 7.116997 17 O 4.354013 2.639501 2.639500 4.822055 6.167821 18 H 3.055866 1.108020 3.213294 5.196230 5.931181 19 H 4.512049 3.615846 1.107397 2.691265 4.869508 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869508 2.691266 0.000000 14 H 5.931180 5.196229 4.273387 0.000000 15 S 5.887865 4.416998 2.438834 2.436860 0.000000 16 O 7.116997 5.467944 3.263329 2.763638 1.445381 17 O 6.167822 4.822057 2.801311 3.549338 1.445204 18 H 5.166343 3.149415 1.747948 3.417072 2.436860 19 H 5.896274 5.430406 4.450158 1.747948 2.438834 16 17 18 19 16 O 0.000000 17 O 2.489693 0.000000 18 H 2.763637 3.549338 0.000000 19 H 3.263329 2.801311 4.273387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021776 0.6966520 0.6201859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1473147120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978235404920E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131275 -0.000002645 0.000622782 2 6 0.000131276 0.000002632 0.000622780 3 6 0.000225564 -0.000031117 -0.000125555 4 6 0.000326977 0.000011252 -0.000958796 5 6 0.000326974 -0.000011230 -0.000958784 6 6 0.000225561 0.000031120 -0.000125536 7 6 0.000136076 -0.000093396 0.001070194 8 6 0.000136077 0.000093375 0.001070205 9 1 0.000018401 -0.000002673 -0.000011551 10 1 0.000023764 -0.000003811 -0.000138828 11 1 0.000023764 0.000003813 -0.000138826 12 1 0.000018401 0.000002674 -0.000011548 13 1 0.000020463 0.000044906 0.000134780 14 1 0.000022099 0.000066341 0.000128361 15 16 -0.000526476 -0.000000002 0.000162627 16 8 0.000836787 0.000000022 -0.001467351 17 8 -0.002119546 -0.000000007 -0.000138090 18 1 0.000022099 -0.000066343 0.000128358 19 1 0.000020463 -0.000044910 0.000134780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119546 RMS 0.000480063 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007762929 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.91993 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716727 -0.711132 -0.273688 2 6 0 0.716730 0.711135 -0.273672 3 6 0 1.910779 1.411126 -0.133457 4 6 0 3.108917 0.697498 0.025234 5 6 0 3.108914 -0.697510 0.025217 6 6 0 1.910774 -1.411130 -0.133490 7 6 0 -0.638727 -1.332105 -0.342763 8 6 0 -0.638723 1.332115 -0.342733 9 1 0 1.917245 2.499390 -0.130709 10 1 0 4.043561 1.241992 0.155308 11 1 0 4.043557 -1.242010 0.155278 12 1 0 1.917236 -2.499394 -0.130768 13 1 0 -0.726169 -2.221199 0.311808 14 1 0 -0.867022 1.717765 -1.356199 15 16 0 -1.718200 0.000001 0.147424 16 8 0 -2.913555 0.000012 -0.665313 17 8 0 -1.851323 -0.000014 1.586504 18 1 0 -0.867028 -1.717733 -1.356236 19 1 0 -0.726162 2.221195 0.311857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422267 0.000000 3 C 2.439140 1.391187 0.000000 4 C 2.792161 2.410827 1.403561 0.000000 5 C 2.410827 2.792161 2.430443 1.395007 0.000000 6 C 1.391187 2.439140 2.822257 2.430443 1.403561 7 C 1.492527 2.452931 3.750881 4.277797 3.818761 8 C 2.452931 1.492527 2.559296 3.818761 4.277797 9 H 3.430618 2.158595 1.088287 2.165922 3.415342 10 H 3.881565 3.396121 2.158877 1.089474 2.156885 11 H 3.396121 3.881565 3.416320 2.156885 1.089474 12 H 2.158595 3.430618 3.910527 3.415342 2.165922 13 H 2.169115 3.320140 4.510603 4.827919 4.136621 14 H 3.095098 2.166434 3.050459 4.330980 4.852827 15 S 2.571365 2.571365 3.903800 4.878780 4.878780 16 O 3.719953 3.719953 5.054534 6.101927 6.101927 17 O 3.249752 3.249751 4.370697 5.246720 5.246720 18 H 2.166435 3.095099 4.359032 4.852828 4.330980 19 H 3.320140 2.169115 2.794275 4.136621 4.827920 6 7 8 9 10 6 C 0.000000 7 C 2.559296 0.000000 8 C 3.750881 2.664220 0.000000 9 H 3.910527 4.610674 2.817882 0.000000 10 H 3.416320 5.366365 4.709559 2.486780 0.000000 11 H 2.158877 4.709559 5.366365 4.312896 2.484003 12 H 1.088287 2.817882 4.610674 4.998785 4.312896 13 H 2.794275 1.107518 3.614154 5.428391 5.896483 14 H 4.359031 3.221937 1.108133 3.140844 5.159926 15 S 3.903801 1.783270 1.783270 4.420494 5.894107 16 O 5.054534 2.655827 2.655827 5.465284 7.114590 17 O 4.370698 2.639493 2.639493 4.837143 6.191976 18 H 3.050459 1.108133 3.221938 5.199829 5.929471 19 H 4.510604 3.614154 1.107518 2.694598 4.871714 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871714 2.694598 0.000000 14 H 5.929470 5.199828 4.279898 0.000000 15 S 5.894107 4.420494 2.438212 2.436411 0.000000 16 O 7.114590 5.465283 3.266987 2.759764 1.445481 17 O 6.191976 4.837144 2.797228 3.546704 1.445223 18 H 5.159925 3.140843 1.748054 3.435498 2.436411 19 H 5.896484 5.428391 4.442394 1.748054 2.438212 16 17 18 19 16 O 0.000000 17 O 2.489782 0.000000 18 H 2.759764 3.546704 0.000000 19 H 3.266987 2.797227 4.279898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038596 0.6954194 0.6189905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0772421231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980673801214E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125658 -0.000003118 0.000595592 2 6 0.000125659 0.000003107 0.000595589 3 6 0.000210871 -0.000030399 -0.000122577 4 6 0.000301186 0.000011143 -0.000920214 5 6 0.000301183 -0.000011123 -0.000920204 6 6 0.000210869 0.000030402 -0.000122561 7 6 0.000129886 -0.000089092 0.001034494 8 6 0.000129887 0.000089071 0.001034504 9 1 0.000017174 -0.000002616 -0.000011251 10 1 0.000020929 -0.000003779 -0.000133034 11 1 0.000020929 0.000003782 -0.000133032 12 1 0.000017174 0.000002616 -0.000011249 13 1 0.000019821 0.000045017 0.000129639 14 1 0.000021075 0.000063591 0.000125714 15 16 -0.000493431 -0.000000003 0.000157115 16 8 0.000831260 0.000000020 -0.001399543 17 8 -0.002031027 -0.000000005 -0.000154333 18 1 0.000021075 -0.000063593 0.000125711 19 1 0.000019822 -0.000045021 0.000129639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031027 RMS 0.000460931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008165326 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16423 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717922 -0.711051 -0.267153 2 6 0 0.717924 0.711054 -0.267137 3 6 0 1.913014 1.411007 -0.134829 4 6 0 3.112296 0.697515 0.015120 5 6 0 3.112293 -0.697526 0.015103 6 6 0 1.913009 -1.411011 -0.134862 7 6 0 -0.637202 -1.333013 -0.331326 8 6 0 -0.637197 1.333023 -0.331297 9 1 0 1.919442 2.499279 -0.132204 10 1 0 4.047887 1.242022 0.138119 11 1 0 4.047883 -1.242040 0.138089 12 1 0 1.919433 -2.499283 -0.132262 13 1 0 -0.723658 -2.217188 0.330204 14 1 0 -0.864683 1.727029 -1.341848 15 16 0 -1.720051 0.000001 0.148010 16 8 0 -2.906993 0.000012 -0.677134 17 8 0 -1.868125 -0.000014 1.585651 18 1 0 -0.864689 -1.726997 -1.341886 19 1 0 -0.723651 2.217184 0.330253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422105 0.000000 3 C 2.439033 1.391287 0.000000 4 C 2.792268 2.410989 1.403507 0.000000 5 C 2.410989 2.792268 2.430363 1.395041 0.000000 6 C 1.391287 2.439033 2.822018 2.430363 1.403507 7 C 1.492419 2.453303 3.751248 4.278060 3.818713 8 C 2.453303 1.492419 2.558957 3.818713 4.278060 9 H 3.430464 2.158611 1.088294 2.165862 3.415283 10 H 3.881676 3.396294 2.158874 1.089471 2.156923 11 H 3.396294 3.881676 3.416256 2.156923 1.089471 12 H 2.158611 3.430464 3.910296 3.415283 2.165862 13 H 2.168741 3.318069 4.509113 4.827972 4.138017 14 H 3.099006 2.166069 3.045056 4.326386 4.851404 15 S 2.573259 2.573259 3.907697 4.884235 4.884235 16 O 3.716678 3.716678 5.051481 6.098980 6.098980 17 O 3.259769 3.259769 4.387260 5.268558 5.268559 18 H 2.166069 3.099007 4.361157 4.851405 4.326386 19 H 3.318069 2.168741 2.796109 4.138017 4.827973 6 7 8 9 10 6 C 0.000000 7 C 2.558957 0.000000 8 C 3.751248 2.666036 0.000000 9 H 3.910296 4.611132 2.817126 0.000000 10 H 3.416256 5.366679 4.709421 2.486775 0.000000 11 H 2.158874 4.709421 5.366679 4.312863 2.484062 12 H 1.088294 2.817126 4.611132 4.998563 4.312863 13 H 2.796109 1.107638 3.612348 5.426312 5.896667 14 H 4.361156 3.230597 1.108244 3.132245 5.153530 15 S 3.907697 1.783046 1.783046 4.423891 5.900154 16 O 5.051481 2.654899 2.654899 5.462394 7.111791 17 O 4.387261 2.639481 2.639480 4.852129 6.215883 18 H 3.045055 1.108244 3.230598 5.203473 5.927807 19 H 4.509113 3.612348 1.107638 2.698033 4.873954 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873954 2.698034 0.000000 14 H 5.927806 5.203472 4.286315 0.000000 15 S 5.900154 4.423892 2.437606 2.435971 0.000000 16 O 7.111791 5.462394 3.270727 2.755986 1.445578 17 O 6.215884 4.852130 2.793173 3.543984 1.445246 18 H 5.153530 3.132244 1.748160 3.454026 2.435971 19 H 5.896667 5.426313 4.434372 1.748160 2.437606 16 17 18 19 16 O 0.000000 17 O 2.489867 0.000000 18 H 2.755986 3.543984 0.000000 19 H 3.270727 2.793172 4.286315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054685 0.6942256 0.6178329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0092794461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983015734738E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120125 -0.000003585 0.000569132 2 6 0.000120126 0.000003574 0.000569130 3 6 0.000196755 -0.000029697 -0.000119481 4 6 0.000276669 0.000011034 -0.000882400 5 6 0.000276666 -0.000011014 -0.000882392 6 6 0.000196753 0.000029699 -0.000119467 7 6 0.000123812 -0.000084830 0.000998981 8 6 0.000123813 0.000084809 0.000998990 9 1 0.000015997 -0.000002560 -0.000010942 10 1 0.000018247 -0.000003748 -0.000127371 11 1 0.000018247 0.000003751 -0.000127370 12 1 0.000015997 0.000002560 -0.000010940 13 1 0.000019177 0.000045080 0.000124493 14 1 0.000020097 0.000060824 0.000123035 15 16 -0.000461876 -0.000000002 0.000151581 16 8 0.000824219 0.000000019 -0.001333226 17 8 -0.001944098 -0.000000004 -0.000169277 18 1 0.000020097 -0.000060826 0.000123032 19 1 0.000019178 -0.000045084 0.000124493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944098 RMS 0.000442194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008593336 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40853 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719105 -0.710971 -0.260648 2 6 0 0.719107 0.710974 -0.260632 3 6 0 1.915183 1.410890 -0.136222 4 6 0 3.115537 0.697532 0.005017 5 6 0 3.115535 -0.697543 0.005001 6 6 0 1.915178 -1.410894 -0.136254 7 6 0 -0.635682 -1.333908 -0.319823 8 6 0 -0.635678 1.333918 -0.319794 9 1 0 1.921570 2.499171 -0.133717 10 1 0 4.052018 1.242052 0.120973 11 1 0 4.052014 -1.242069 0.120943 12 1 0 1.921562 -2.499174 -0.133775 13 1 0 -0.721134 -2.213047 0.348711 14 1 0 -0.862388 1.736340 -1.327317 15 16 0 -1.721842 0.000001 0.148598 16 8 0 -2.900224 0.000013 -0.688884 17 8 0 -1.884884 -0.000014 1.584643 18 1 0 -0.862395 -1.736308 -1.327355 19 1 0 -0.721126 2.213042 0.348760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421944 0.000000 3 C 2.438930 1.391387 0.000000 4 C 2.792373 2.411147 1.403453 0.000000 5 C 2.411147 2.792373 2.430284 1.395076 0.000000 6 C 1.391387 2.438930 2.821784 2.430284 1.403453 7 C 1.492314 2.453671 3.751605 4.278308 3.818652 8 C 2.453671 1.492314 2.558615 3.818652 4.278308 9 H 3.430312 2.158628 1.088302 2.165804 3.415227 10 H 3.881784 3.396463 2.158871 1.089469 2.156961 11 H 3.396463 3.881784 3.416193 2.156961 1.089469 12 H 2.158628 3.430312 3.910071 3.415227 2.165804 13 H 2.168372 3.315945 4.507577 4.828006 4.139434 14 H 3.102939 2.165715 3.039659 4.321820 4.850024 15 S 2.575108 2.575108 3.911480 4.889519 4.889520 16 O 3.713277 3.713277 5.048183 6.095689 6.095689 17 O 3.269757 3.269757 4.403695 5.290179 5.290180 18 H 2.165715 3.102940 4.363324 4.850025 4.321820 19 H 3.315945 2.168372 2.797996 4.139434 4.828007 6 7 8 9 10 6 C 0.000000 7 C 2.558615 0.000000 8 C 3.751605 2.667826 0.000000 9 H 3.910071 4.611580 2.816373 0.000000 10 H 3.416193 5.366974 4.709268 2.486770 0.000000 11 H 2.158871 4.709268 5.366974 4.312831 2.484121 12 H 1.088302 2.816373 4.611580 4.998345 4.312831 13 H 2.797996 1.107757 3.610424 5.424170 5.896826 14 H 4.363323 3.239269 1.108352 3.123622 5.147160 15 S 3.911480 1.782828 1.782828 4.427189 5.906006 16 O 5.048183 2.653997 2.653997 5.459277 7.108601 17 O 4.403696 2.639464 2.639464 4.867009 6.239540 18 H 3.039659 1.108352 3.239269 5.207160 5.926191 19 H 4.507577 3.610424 1.107757 2.701574 4.876230 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876230 2.701574 0.000000 14 H 5.926190 5.207159 4.292631 0.000000 15 S 5.906007 4.427189 2.437015 2.435540 0.000000 16 O 7.108601 5.459277 3.274549 2.752309 1.445670 17 O 6.239541 4.867010 2.789150 3.541177 1.445271 18 H 5.147160 3.123622 1.748266 3.472648 2.435540 19 H 5.896826 5.424170 4.426089 1.748266 2.437015 16 17 18 19 16 O 0.000000 17 O 2.489948 0.000000 18 H 2.752309 3.541177 0.000000 19 H 3.274549 2.789150 4.292631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070061 0.6930704 0.6167127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9434308092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985263078653E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114685 -0.000004039 0.000543396 2 6 0.000114685 0.000004028 0.000543395 3 6 0.000183203 -0.000029011 -0.000116283 4 6 0.000253392 0.000010914 -0.000845356 5 6 0.000253390 -0.000010896 -0.000845348 6 6 0.000183202 0.000029013 -0.000116271 7 6 0.000117878 -0.000080662 0.000963672 8 6 0.000117879 0.000080641 0.000963679 9 1 0.000014872 -0.000002503 -0.000010623 10 1 0.000015715 -0.000003718 -0.000121835 11 1 0.000015715 0.000003720 -0.000121834 12 1 0.000014872 0.000002503 -0.000010621 13 1 0.000018530 0.000045094 0.000119360 14 1 0.000019163 0.000058034 0.000120297 15 16 -0.000431781 -0.000000002 0.000146020 16 8 0.000815703 0.000000017 -0.001268428 17 8 -0.001858795 -0.000000002 -0.000182874 18 1 0.000019163 -0.000058037 0.000120294 19 1 0.000018530 -0.000045097 0.000119360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001858795 RMS 0.000423849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009046262 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65283 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720276 -0.710892 -0.254172 2 6 0 0.720278 0.710895 -0.254155 3 6 0 1.917284 1.410776 -0.137634 4 6 0 3.118643 0.697550 -0.005073 5 6 0 3.118640 -0.697561 -0.005089 6 6 0 1.917279 -1.410780 -0.137666 7 6 0 -0.634169 -1.334790 -0.308256 8 6 0 -0.634164 1.334799 -0.308226 9 1 0 1.923630 2.499064 -0.135249 10 1 0 4.055957 1.242080 0.103868 11 1 0 4.055953 -1.242097 0.103839 12 1 0 1.923622 -2.499068 -0.135307 13 1 0 -0.718597 -2.208774 0.367323 14 1 0 -0.860137 1.745693 -1.312607 15 16 0 -1.723574 0.000001 0.149186 16 8 0 -2.893251 0.000013 -0.700563 17 8 0 -1.901596 -0.000014 1.583479 18 1 0 -0.860144 -1.745661 -1.312646 19 1 0 -0.718590 2.208768 0.367372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421787 0.000000 3 C 2.438829 1.391486 0.000000 4 C 2.792476 2.411301 1.403398 0.000000 5 C 2.411301 2.792476 2.430207 1.395110 0.000000 6 C 1.391486 2.438829 2.821555 2.430207 1.403398 7 C 1.492211 2.454033 3.751953 4.278541 3.818579 8 C 2.454033 1.492211 2.558273 3.818579 4.278542 9 H 3.430164 2.158644 1.088310 2.165746 3.415172 10 H 3.881889 3.396629 2.158866 1.089467 2.156998 11 H 3.396629 3.881889 3.416130 2.156998 1.089467 12 H 2.158644 3.430164 3.909850 3.415172 2.165746 13 H 2.168008 3.313769 4.505995 4.828023 4.140875 14 H 3.106896 2.165373 3.034271 4.317284 4.848687 15 S 2.576910 2.576910 3.915149 4.894632 4.894633 16 O 3.709747 3.709747 5.044639 6.092054 6.092054 17 O 3.279713 3.279712 4.420000 5.311580 5.311580 18 H 2.165373 3.106896 4.365530 4.848687 4.317284 19 H 3.313769 2.168009 2.799938 4.140875 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.558273 0.000000 8 C 3.751953 2.669589 0.000000 9 H 3.909850 4.612017 2.815626 0.000000 10 H 3.416130 5.367251 4.709103 2.486766 0.000000 11 H 2.158866 4.709103 5.367251 4.312800 2.484177 12 H 1.088310 2.815626 4.612017 4.998132 4.312800 13 H 2.799938 1.107873 3.608379 5.421963 5.896963 14 H 4.365530 3.247947 1.108458 3.114980 5.140818 15 S 3.915150 1.782617 1.782617 4.430385 5.911665 16 O 5.044639 2.653121 2.653121 5.455931 7.105021 17 O 4.420000 2.639443 2.639442 4.881779 6.262945 18 H 3.034271 1.108458 3.247947 5.210888 5.924623 19 H 4.505995 3.608379 1.107873 2.705222 4.878547 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878546 2.705223 0.000000 14 H 5.924622 5.210888 4.298838 0.000000 15 S 5.911665 4.430386 2.436442 2.435119 0.000000 16 O 7.105021 5.455931 3.278450 2.748736 1.445758 17 O 6.262945 4.881781 2.785164 3.538283 1.445298 18 H 5.140818 3.114980 1.748372 3.491355 2.435119 19 H 5.896963 5.421964 4.417542 1.748372 2.436442 16 17 18 19 16 O 0.000000 17 O 2.490025 0.000000 18 H 2.748736 3.538283 0.000000 19 H 3.278450 2.785164 4.298838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084738 0.6919536 0.6156300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8796926196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987417683801E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109350 -0.000004510 0.000518358 2 6 0.000109351 0.000004499 0.000518356 3 6 0.000170214 -0.000028342 -0.000112982 4 6 0.000231325 0.000010793 -0.000809064 5 6 0.000231324 -0.000010775 -0.000809058 6 6 0.000170213 0.000028344 -0.000112972 7 6 0.000112033 -0.000076502 0.000928585 8 6 0.000112034 0.000076482 0.000928592 9 1 0.000013794 -0.000002450 -0.000010297 10 1 0.000013326 -0.000003688 -0.000116430 11 1 0.000013326 0.000003690 -0.000116429 12 1 0.000013793 0.000002451 -0.000010296 13 1 0.000017883 0.000045056 0.000114219 14 1 0.000018273 0.000055248 0.000117553 15 16 -0.000403096 -0.000000002 0.000140485 16 8 0.000805807 0.000000016 -0.001205117 17 8 -0.001775104 -0.000000001 -0.000195271 18 1 0.000018273 -0.000055250 0.000117551 19 1 0.000017883 -0.000045059 0.000114218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001775104 RMS 0.000405888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009540229 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89712 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721434 -0.710815 -0.247724 2 6 0 0.721436 0.710818 -0.247707 3 6 0 1.919317 1.410664 -0.139064 4 6 0 3.121612 0.697567 -0.015151 5 6 0 3.121609 -0.697578 -0.015167 6 6 0 1.919313 -1.410668 -0.139097 7 6 0 -0.632661 -1.335656 -0.296626 8 6 0 -0.632657 1.335665 -0.296596 9 1 0 1.925621 2.498960 -0.136798 10 1 0 4.059703 1.242107 0.086806 11 1 0 4.059699 -1.242124 0.086777 12 1 0 1.925612 -2.498964 -0.136856 13 1 0 -0.716049 -2.204366 0.386035 14 1 0 -0.857929 1.755084 -1.297720 15 16 0 -1.725246 0.000001 0.149775 16 8 0 -2.886073 0.000013 -0.712166 17 8 0 -1.918257 -0.000014 1.582158 18 1 0 -0.857935 -1.755052 -1.297759 19 1 0 -0.716042 2.204360 0.386084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421632 0.000000 3 C 2.438730 1.391585 0.000000 4 C 2.792576 2.411452 1.403343 0.000000 5 C 2.411452 2.792576 2.430132 1.395145 0.000000 6 C 1.391585 2.438730 2.821332 2.430132 1.403343 7 C 1.492110 2.454390 3.752292 4.278760 3.818496 8 C 2.454390 1.492110 2.557931 3.818496 4.278760 9 H 3.430019 2.158661 1.088317 2.165689 3.415119 10 H 3.881991 3.396792 2.158861 1.089466 2.157035 11 H 3.396792 3.881991 3.416068 2.157035 1.089466 12 H 2.158661 3.430019 3.909634 3.415119 2.165689 13 H 2.167650 3.311540 4.504368 4.828024 4.142342 14 H 3.110874 2.165043 3.028895 4.312779 4.847393 15 S 2.578664 2.578664 3.918704 4.899574 4.899575 16 O 3.706088 3.706088 5.040849 6.088078 6.088077 17 O 3.289631 3.289631 4.436169 5.332757 5.332757 18 H 2.165043 3.110874 4.367776 4.847393 4.312780 19 H 3.311540 2.167650 2.801937 4.142342 4.828024 6 7 8 9 10 6 C 0.000000 7 C 2.557931 0.000000 8 C 3.752292 2.671321 0.000000 9 H 3.909634 4.612444 2.814885 0.000000 10 H 3.416068 5.367511 4.708927 2.486762 0.000000 11 H 2.158861 4.708927 5.367511 4.312770 2.484231 12 H 1.088317 2.814885 4.612444 4.997925 4.312770 13 H 2.801938 1.107988 3.606212 5.419692 5.897078 14 H 4.367775 3.256625 1.108561 3.106323 5.134507 15 S 3.918704 1.782413 1.782413 4.433481 5.917131 16 O 5.040849 2.652273 2.652273 5.452356 7.101054 17 O 4.436170 2.639417 2.639417 4.896436 6.286092 18 H 3.028895 1.108561 3.256625 5.214656 5.923103 19 H 4.504369 3.606212 1.107988 2.708981 4.880906 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880906 2.708981 0.000000 14 H 5.923103 5.214656 4.304928 0.000000 15 S 5.917131 4.433481 2.435885 2.434706 0.000000 16 O 7.101054 5.452356 3.282429 2.745271 1.445843 17 O 6.286093 4.896437 2.781219 3.535302 1.445328 18 H 5.134507 3.106322 1.748479 3.510136 2.434706 19 H 5.897079 5.419692 4.408727 1.748479 2.435885 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 2.745271 3.535302 0.000000 19 H 3.282429 2.781219 4.304928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098736 0.6908752 0.6145845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8180684518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989481368729E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104120 -0.000004967 0.000494007 2 6 0.000104120 0.000004957 0.000494006 3 6 0.000157777 -0.000027691 -0.000109592 4 6 0.000210428 0.000010669 -0.000773528 5 6 0.000210427 -0.000010652 -0.000773523 6 6 0.000157777 0.000027693 -0.000109583 7 6 0.000106319 -0.000072414 0.000893733 8 6 0.000106319 0.000072395 0.000893739 9 1 0.000012763 -0.000002398 -0.000009965 10 1 0.000011075 -0.000003658 -0.000111149 11 1 0.000011075 0.000003661 -0.000111148 12 1 0.000012763 0.000002399 -0.000009964 13 1 0.000017235 0.000044968 0.000109086 14 1 0.000017426 0.000052454 0.000114780 15 16 -0.000375786 -0.000000002 0.000134968 16 8 0.000794556 0.000000015 -0.001143311 17 8 -0.001693055 0.000000000 -0.000206420 18 1 0.000017426 -0.000052457 0.000114778 19 1 0.000017235 -0.000044971 0.000109085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693055 RMS 0.000388308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010071179 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14142 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722579 -0.710739 -0.241303 2 6 0 0.722581 0.710742 -0.241287 3 6 0 1.921282 1.410555 -0.140513 4 6 0 3.124444 0.697585 -0.025216 5 6 0 3.124442 -0.697595 -0.025232 6 6 0 1.921277 -1.410559 -0.140545 7 6 0 -0.631161 -1.336506 -0.284934 8 6 0 -0.631156 1.336515 -0.284904 9 1 0 1.927542 2.498859 -0.138364 10 1 0 4.063259 1.242134 0.069786 11 1 0 4.063255 -1.242150 0.069757 12 1 0 1.927533 -2.498863 -0.138421 13 1 0 -0.713491 -2.199824 0.404843 14 1 0 -0.855763 1.764507 -1.282654 15 16 0 -1.726860 0.000001 0.150364 16 8 0 -2.878692 0.000013 -0.723693 17 8 0 -1.934866 -0.000014 1.580679 18 1 0 -0.855769 -1.764476 -1.282694 19 1 0 -0.713484 2.199817 0.404891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421481 0.000000 3 C 2.438635 1.391682 0.000000 4 C 2.792674 2.411598 1.403289 0.000000 5 C 2.411598 2.792674 2.430058 1.395180 0.000000 6 C 1.391682 2.438635 2.821114 2.430058 1.403289 7 C 1.492012 2.454740 3.752622 4.278966 3.818403 8 C 2.454740 1.492012 2.557591 3.818403 4.278966 9 H 3.429877 2.158677 1.088324 2.165633 3.415068 10 H 3.882091 3.396950 2.158855 1.089464 2.157071 11 H 3.396950 3.882091 3.416007 2.157071 1.089464 12 H 2.158677 3.429877 3.909424 3.415068 2.165633 13 H 2.167297 3.309257 4.502697 4.828010 4.143837 14 H 3.114871 2.164726 3.023532 4.308309 4.846142 15 S 2.580369 2.580369 3.922144 4.904346 4.904346 16 O 3.702300 3.702300 5.036813 6.083759 6.083759 17 O 3.299509 3.299509 4.452200 5.353706 5.353706 18 H 2.164726 3.114871 4.370059 4.846142 4.308309 19 H 3.309257 2.167297 2.803996 4.143837 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557591 0.000000 8 C 3.752622 2.673021 0.000000 9 H 3.909424 4.612859 2.814152 0.000000 10 H 3.416007 5.367754 4.708741 2.486759 0.000000 11 H 2.158855 4.708741 5.367754 4.312740 2.484283 12 H 1.088324 2.814152 4.612859 4.997722 4.312740 13 H 2.803996 1.108101 3.603917 5.417357 5.897175 14 H 4.370058 3.265299 1.108662 3.097654 5.128230 15 S 3.922144 1.782216 1.782216 4.436475 5.922403 16 O 5.036813 2.651451 2.651451 5.448553 7.096701 17 O 4.452201 2.639388 2.639388 4.910975 6.308980 18 H 3.023532 1.108662 3.265299 5.218461 5.921633 19 H 4.502698 3.603918 1.108101 2.712853 4.883311 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883311 2.712853 0.000000 14 H 5.921633 5.218461 4.310894 0.000000 15 S 5.922403 4.436475 2.435345 2.434304 0.000000 16 O 7.096701 5.448553 3.286483 2.741919 1.445923 17 O 6.308980 4.910975 2.777321 3.532234 1.445361 18 H 5.128230 3.097653 1.748585 3.528983 2.434304 19 H 5.897176 5.417357 4.399641 1.748585 2.435345 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 2.741919 3.532234 0.000000 19 H 3.286483 2.777321 4.310894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112070 0.6898351 0.6135761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7585589534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000221 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991455941472E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099004 -0.000005421 0.000470331 2 6 0.000099005 0.000005411 0.000470330 3 6 0.000145886 -0.000027057 -0.000106121 4 6 0.000190671 0.000010539 -0.000738736 5 6 0.000190670 -0.000010523 -0.000738732 6 6 0.000145885 0.000027059 -0.000106114 7 6 0.000100727 -0.000068400 0.000859128 8 6 0.000100728 0.000068382 0.000859133 9 1 0.000011780 -0.000002348 -0.000009627 10 1 0.000008959 -0.000003630 -0.000105992 11 1 0.000008959 0.000003632 -0.000105991 12 1 0.000011780 0.000002348 -0.000009626 13 1 0.000016588 0.000044828 0.000103967 14 1 0.000016620 0.000049660 0.000111978 15 16 -0.000349828 -0.000000001 0.000129487 16 8 0.000782012 0.000000013 -0.001083006 17 8 -0.001612652 0.000000001 -0.000216351 18 1 0.000016620 -0.000049662 0.000111976 19 1 0.000016588 -0.000044831 0.000103966 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612652 RMS 0.000371101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010642764 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38572 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723709 -0.710665 -0.234910 2 6 0 0.723712 0.710668 -0.234894 3 6 0 1.923177 1.410449 -0.141979 4 6 0 3.127141 0.697603 -0.035268 5 6 0 3.127139 -0.697613 -0.035284 6 6 0 1.923172 -1.410453 -0.142011 7 6 0 -0.629667 -1.337339 -0.273182 8 6 0 -0.629662 1.337347 -0.273152 9 1 0 1.929393 2.498761 -0.139946 10 1 0 4.066624 1.242159 0.052808 11 1 0 4.066620 -1.242175 0.052779 12 1 0 1.929384 -2.498764 -0.140003 13 1 0 -0.710924 -2.195145 0.423739 14 1 0 -0.853638 1.773959 -1.267412 15 16 0 -1.728415 0.000001 0.150954 16 8 0 -2.871110 0.000013 -0.735140 17 8 0 -1.951418 -0.000014 1.579042 18 1 0 -0.853644 -1.773928 -1.267452 19 1 0 -0.710917 2.195138 0.423788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421333 0.000000 3 C 2.438542 1.391778 0.000000 4 C 2.792769 2.411741 1.403235 0.000000 5 C 2.411741 2.792769 2.429986 1.395215 0.000000 6 C 1.391778 2.438542 2.820903 2.429986 1.403235 7 C 1.491916 2.455083 3.752941 4.279159 3.818303 8 C 2.455083 1.491916 2.557252 3.818303 4.279159 9 H 3.429738 2.158694 1.088331 2.165578 3.415019 10 H 3.882188 3.397104 2.158849 1.089462 2.157106 11 H 3.397104 3.882188 3.415947 2.157106 1.089462 12 H 2.158694 3.429738 3.909219 3.415019 2.165578 13 H 2.166950 3.306921 4.500982 4.827983 4.145363 14 H 3.118885 2.164420 3.018185 4.303874 4.844935 15 S 2.582024 2.582024 3.925468 4.908946 4.908946 16 O 3.698380 3.698380 5.032530 6.079101 6.079101 17 O 3.309343 3.309343 4.468088 5.374424 5.374424 18 H 2.164420 3.118885 4.372378 4.844935 4.303874 19 H 3.306921 2.166950 2.806115 4.145363 4.827983 6 7 8 9 10 6 C 0.000000 7 C 2.557252 0.000000 8 C 3.752941 2.674686 0.000000 9 H 3.909219 4.613263 2.813430 0.000000 10 H 3.415947 5.367982 4.708547 2.486757 0.000000 11 H 2.158849 4.708547 5.367982 4.312711 2.484334 12 H 1.088331 2.813430 4.613263 4.997525 4.312711 13 H 2.806115 1.108211 3.601494 5.414957 5.897255 14 H 4.372377 3.273963 1.108760 3.088977 5.121989 15 S 3.925468 1.782026 1.782026 4.439367 5.927484 16 O 5.032530 2.650657 2.650657 5.444522 7.091963 17 O 4.468088 2.639356 2.639356 4.925392 6.331605 18 H 3.018185 1.108760 3.273963 5.222302 5.920212 19 H 4.500982 3.601494 1.108211 2.716840 4.885764 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885764 2.716840 0.000000 14 H 5.920212 5.222301 4.316728 0.000000 15 S 5.927484 4.439367 2.434823 2.433911 0.000000 16 O 7.091963 5.444522 3.290611 2.738684 1.445999 17 O 6.331605 4.925393 2.773472 3.529080 1.445395 18 H 5.121989 3.088977 1.748691 3.547887 2.433911 19 H 5.897255 5.414958 4.390282 1.748691 2.434823 16 17 18 19 16 O 0.000000 17 O 2.490235 0.000000 18 H 2.738684 3.529080 0.000000 19 H 3.290611 2.773472 4.316729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124757 0.6888331 0.6126047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7011642847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993343170480E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094018 -0.000005889 0.000447313 2 6 0.000094019 0.000005880 0.000447312 3 6 0.000134513 -0.000026442 -0.000102579 4 6 0.000172029 0.000010386 -0.000704674 5 6 0.000172028 -0.000010371 -0.000704674 6 6 0.000134513 0.000026445 -0.000102577 7 6 0.000095253 -0.000064457 0.000824786 8 6 0.000095253 0.000064439 0.000824789 9 1 0.000010844 -0.000002299 -0.000009283 10 1 0.000006971 -0.000003602 -0.000100958 11 1 0.000006971 0.000003604 -0.000100959 12 1 0.000010844 0.000002299 -0.000009283 13 1 0.000015940 0.000044635 0.000098864 14 1 0.000015854 0.000046867 0.000109147 15 16 -0.000325189 -0.000000001 0.000124045 16 8 0.000768242 0.000000011 -0.001024180 17 8 -0.001533896 0.000000003 -0.000225100 18 1 0.000015854 -0.000046870 0.000109146 19 1 0.000015940 -0.000044637 0.000098863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533896 RMS 0.000354261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011260611 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63002 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724825 -0.710593 -0.228544 2 6 0 0.724828 0.710595 -0.228527 3 6 0 1.925002 1.410347 -0.143461 4 6 0 3.129703 0.697620 -0.045306 5 6 0 3.129700 -0.697630 -0.045322 6 6 0 1.924998 -1.410350 -0.143494 7 6 0 -0.628180 -1.338153 -0.261373 8 6 0 -0.628176 1.338161 -0.261343 9 1 0 1.931173 2.498665 -0.141542 10 1 0 4.069801 1.242183 0.035871 11 1 0 4.069797 -1.242199 0.035842 12 1 0 1.931164 -2.498668 -0.141600 13 1 0 -0.708349 -2.190328 0.442719 14 1 0 -0.851554 1.783434 -1.251995 15 16 0 -1.729910 0.000001 0.151543 16 8 0 -2.863326 0.000013 -0.746506 17 8 0 -1.967911 -0.000014 1.577245 18 1 0 -0.851560 -1.783403 -1.252035 19 1 0 -0.708342 2.190320 0.442767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421188 0.000000 3 C 2.438452 1.391872 0.000000 4 C 2.792861 2.411880 1.403181 0.000000 5 C 2.411880 2.792861 2.429916 1.395250 0.000000 6 C 1.391872 2.438452 2.820697 2.429916 1.403181 7 C 1.491822 2.455418 3.753251 4.279339 3.818195 8 C 2.455418 1.491822 2.556917 3.818195 4.279339 9 H 3.429603 2.158710 1.088337 2.165525 3.414971 10 H 3.882282 3.397255 2.158842 1.089460 2.157141 11 H 3.397255 3.882282 3.415888 2.157141 1.089460 12 H 2.158710 3.429603 3.909020 3.414971 2.165525 13 H 2.166610 3.304530 4.499222 4.827945 4.146921 14 H 3.122914 2.164128 3.012857 4.299476 4.843772 15 S 2.583628 2.583628 3.928675 4.913375 4.913376 16 O 3.694330 3.694330 5.028000 6.074103 6.074103 17 O 3.319130 3.319130 4.483829 5.394908 5.394908 18 H 2.164128 3.122914 4.374731 4.843772 4.299476 19 H 3.304530 2.166610 2.808296 4.146921 4.827945 6 7 8 9 10 6 C 0.000000 7 C 2.556917 0.000000 8 C 3.753251 2.676314 0.000000 9 H 3.909020 4.613656 2.812719 0.000000 10 H 3.415888 5.368195 4.708347 2.486755 0.000000 11 H 2.158842 4.708347 5.368195 4.312683 2.484382 12 H 1.088337 2.812719 4.613656 4.997333 4.312683 13 H 2.808296 1.108320 3.598939 5.412494 5.897319 14 H 4.374731 3.282611 1.108854 3.080297 5.115788 15 S 3.928675 1.781843 1.781843 4.442156 5.932373 16 O 5.028000 2.649890 2.649890 5.440263 7.086843 17 O 4.483830 2.639320 2.639320 4.939684 6.353964 18 H 3.012857 1.108854 3.282611 5.226175 5.918841 19 H 4.499223 3.598939 1.108320 2.720943 4.888269 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888269 2.720943 0.000000 14 H 5.918840 5.226174 4.322423 0.000000 15 S 5.932373 4.442156 2.434319 2.433528 0.000000 16 O 7.086843 5.440262 3.294810 2.735569 1.446071 17 O 6.353964 4.939685 2.769679 3.525839 1.445431 18 H 5.115788 3.080296 1.748796 3.566837 2.433528 19 H 5.897320 5.412494 4.380648 1.748796 2.434319 16 17 18 19 16 O 0.000000 17 O 2.490298 0.000000 18 H 2.735568 3.525839 0.000000 19 H 3.294810 2.769678 4.322423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136814 0.6878691 0.6116701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6458850510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995144790761E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089133 -0.000006297 0.000424927 2 6 0.000089132 0.000006287 0.000424929 3 6 0.000123726 -0.000025850 -0.000098964 4 6 0.000154430 0.000010285 -0.000671349 5 6 0.000154430 -0.000010270 -0.000671344 6 6 0.000123725 0.000025852 -0.000098959 7 6 0.000089913 -0.000060617 0.000790715 8 6 0.000089913 0.000060600 0.000790719 9 1 0.000009952 -0.000002251 -0.000008937 10 1 0.000005109 -0.000003575 -0.000096043 11 1 0.000005108 0.000003577 -0.000096040 12 1 0.000009952 0.000002252 -0.000008935 13 1 0.000015293 0.000044386 0.000093783 14 1 0.000015123 0.000044078 0.000106286 15 16 -0.000301859 -0.000000001 0.000118628 16 8 0.000753291 0.000000012 -0.000966833 17 8 -0.001456787 0.000000001 -0.000232651 18 1 0.000015123 -0.000044079 0.000106284 19 1 0.000015294 -0.000044389 0.000093783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456787 RMS 0.000337782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011925819 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87432 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725926 -0.710522 -0.222203 2 6 0 0.725928 0.710525 -0.222187 3 6 0 1.926757 1.410247 -0.144960 4 6 0 3.132129 0.697637 -0.055331 5 6 0 3.132127 -0.697647 -0.055347 6 6 0 1.926752 -1.410250 -0.144992 7 6 0 -0.626702 -1.338947 -0.249507 8 6 0 -0.626697 1.338955 -0.249477 9 1 0 1.932882 2.498572 -0.143153 10 1 0 4.072790 1.242207 0.018976 11 1 0 4.072785 -1.242222 0.018947 12 1 0 1.932873 -2.498575 -0.143210 13 1 0 -0.705768 -2.185372 0.461776 14 1 0 -0.849510 1.792927 -1.236404 15 16 0 -1.731346 0.000001 0.152131 16 8 0 -2.855342 0.000013 -0.757788 17 8 0 -1.984342 -0.000014 1.575288 18 1 0 -0.849516 -1.792897 -1.236444 19 1 0 -0.705760 2.185364 0.461825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421047 0.000000 3 C 2.438365 1.391965 0.000000 4 C 2.792951 2.412014 1.403128 0.000000 5 C 2.412014 2.792951 2.429848 1.395285 0.000000 6 C 1.391965 2.438365 2.820497 2.429848 1.403128 7 C 1.491732 2.455746 3.753552 4.279508 3.818083 8 C 2.455746 1.491732 2.556586 3.818083 4.279508 9 H 3.429472 2.158726 1.088344 2.165473 3.414925 10 H 3.882373 3.397400 2.158835 1.089459 2.157175 11 H 3.397400 3.882373 3.415830 2.157175 1.089459 12 H 2.158726 3.429472 3.908827 3.414925 2.165473 13 H 2.166276 3.302086 4.497420 4.827897 4.148514 14 H 3.126957 2.163848 3.007549 4.295118 4.842653 15 S 2.585180 2.585180 3.931765 4.917635 4.917635 16 O 3.690147 3.690147 5.023224 6.068767 6.068767 17 O 3.328865 3.328865 4.499420 5.415156 5.415156 18 H 2.163848 3.126957 4.377117 4.842653 4.295118 19 H 3.302086 2.166276 2.810541 4.148514 4.827897 6 7 8 9 10 6 C 0.000000 7 C 2.556586 0.000000 8 C 3.753552 2.677903 0.000000 9 H 3.908827 4.614036 2.812020 0.000000 10 H 3.415830 5.368395 4.708142 2.486754 0.000000 11 H 2.158835 4.708142 5.368395 4.312656 2.484429 12 H 1.088344 2.812020 4.614037 4.997147 4.312656 13 H 2.810541 1.108426 3.596250 5.409966 5.897370 14 H 4.377117 3.291238 1.108946 3.071618 5.109628 15 S 3.931765 1.781667 1.781667 4.444841 5.937070 16 O 5.023224 2.649151 2.649151 5.435775 7.081342 17 O 4.499421 2.639281 2.639281 4.953848 6.376054 18 H 3.007549 1.108946 3.291238 5.230079 5.917519 19 H 4.497420 3.596250 1.108426 2.725166 4.890828 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890828 2.725166 0.000000 14 H 5.917518 5.230078 4.327971 0.000000 15 S 5.937070 4.444842 2.433834 2.433156 0.000000 16 O 7.081342 5.435775 3.299077 2.732577 1.446139 17 O 6.376054 4.953849 2.765944 3.522512 1.445469 18 H 5.109628 3.071617 1.748900 3.585824 2.433156 19 H 5.897371 5.409967 4.370735 1.748900 2.433834 16 17 18 19 16 O 0.000000 17 O 2.490358 0.000000 18 H 2.732577 3.522512 0.000000 19 H 3.299077 2.765944 4.327972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148257 0.6869429 0.6107721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5927212721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996862500813E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084368 -0.000006694 0.000403157 2 6 0.000084369 0.000006685 0.000403154 3 6 0.000113451 -0.000025276 -0.000095290 4 6 0.000137867 0.000010181 -0.000638729 5 6 0.000137866 -0.000010166 -0.000638728 6 6 0.000113451 0.000025278 -0.000095284 7 6 0.000084694 -0.000056876 0.000756925 8 6 0.000084695 0.000056860 0.000756929 9 1 0.000009107 -0.000002205 -0.000008587 10 1 0.000003366 -0.000003549 -0.000091243 11 1 0.000003367 0.000003550 -0.000091243 12 1 0.000009107 0.000002206 -0.000008586 13 1 0.000014649 0.000044082 0.000088730 14 1 0.000014453 0.000041293 0.000103397 15 16 -0.000279772 -0.000000002 0.000113238 16 8 0.000737186 0.000000011 -0.000910965 17 8 -0.001381326 0.000000002 -0.000238998 18 1 0.000014453 -0.000041296 0.000103395 19 1 0.000014649 -0.000044084 0.000088729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381326 RMS 0.000321654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012644164 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11861 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727010 -0.710454 -0.215887 2 6 0 0.727012 0.710456 -0.215871 3 6 0 1.928440 1.410150 -0.146473 4 6 0 3.134420 0.697655 -0.065342 5 6 0 3.134418 -0.697664 -0.065358 6 6 0 1.928435 -1.410154 -0.146506 7 6 0 -0.625231 -1.339721 -0.237586 8 6 0 -0.625226 1.339729 -0.237556 9 1 0 1.934519 2.498482 -0.144777 10 1 0 4.075592 1.242230 0.002121 11 1 0 4.075587 -1.242244 0.002093 12 1 0 1.934510 -2.498486 -0.144834 13 1 0 -0.703180 -2.180276 0.480904 14 1 0 -0.847504 1.802433 -1.220640 15 16 0 -1.732724 0.000001 0.152719 16 8 0 -2.847159 0.000014 -0.768984 17 8 0 -2.000707 -0.000014 1.573170 18 1 0 -0.847511 -1.802403 -1.220681 19 1 0 -0.703173 2.180268 0.480953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420909 0.000000 3 C 2.438281 1.392055 0.000000 4 C 2.793038 2.412144 1.403075 0.000000 5 C 2.412144 2.793038 2.429782 1.395319 0.000000 6 C 1.392055 2.438281 2.820304 2.429782 1.403075 7 C 1.491644 2.456065 3.753842 4.279666 3.817965 8 C 2.456065 1.491644 2.556260 3.817965 4.279666 9 H 3.429344 2.158741 1.088350 2.165422 3.414881 10 H 3.882461 3.397541 2.158827 1.089457 2.157209 11 H 3.397541 3.882461 3.415773 2.157209 1.089457 12 H 2.158741 3.429344 3.908641 3.414881 2.165422 13 H 2.165950 3.299587 4.495574 4.827841 4.150144 14 H 3.131010 2.163580 3.002264 4.290801 4.841577 15 S 2.586678 2.586678 3.934737 4.921723 4.921723 16 O 3.685832 3.685832 5.018202 6.063094 6.063094 17 O 3.338546 3.338546 4.514857 5.435163 5.435163 18 H 2.163580 3.131010 4.379534 4.841577 4.290801 19 H 3.299587 2.165950 2.812851 4.150145 4.827841 6 7 8 9 10 6 C 0.000000 7 C 2.556260 0.000000 8 C 3.753842 2.679450 0.000000 9 H 3.908641 4.614405 2.811336 0.000000 10 H 3.415773 5.368581 4.707933 2.486753 0.000000 11 H 2.158827 4.707933 5.368581 4.312630 2.484474 12 H 1.088350 2.811336 4.614405 4.996967 4.312630 13 H 2.812851 1.108529 3.593424 5.407375 5.897409 14 H 4.379534 3.299839 1.109035 3.062943 5.103513 15 S 3.934737 1.781498 1.781498 4.447424 5.941577 16 O 5.018202 2.648440 2.648440 5.431061 7.075463 17 O 4.514858 2.639240 2.639240 4.967880 6.397872 18 H 3.002264 1.109035 3.299839 5.234011 5.916246 19 H 4.495574 3.593424 1.108529 2.729509 4.893443 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893443 2.729509 0.000000 14 H 5.916246 5.234010 4.333366 0.000000 15 S 5.941577 4.447424 2.433367 2.432795 0.000000 16 O 7.075463 5.431061 3.303411 2.729712 1.446203 17 O 6.397873 4.967880 2.762275 3.519101 1.445509 18 H 5.103513 3.062942 1.749003 3.604836 2.432795 19 H 5.897410 5.407376 4.360543 1.749003 2.433367 16 17 18 19 16 O 0.000000 17 O 2.490415 0.000000 18 H 2.729712 3.519101 0.000000 19 H 3.303411 2.762275 4.333366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159102 0.6860546 0.6099107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5416731972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998497959785E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079778 -0.000007163 0.000382001 2 6 0.000079778 0.000007154 0.000382003 3 6 0.000103620 -0.000024722 -0.000091571 4 6 0.000122352 0.000010006 -0.000606799 5 6 0.000122351 -0.000009993 -0.000606797 6 6 0.000103621 0.000024724 -0.000091571 7 6 0.000079591 -0.000053205 0.000723420 8 6 0.000079591 0.000053189 0.000723423 9 1 0.000008306 -0.000002162 -0.000008234 10 1 0.000001739 -0.000003523 -0.000086560 11 1 0.000001739 0.000003525 -0.000086560 12 1 0.000008306 0.000002162 -0.000008234 13 1 0.000014006 0.000043722 0.000083702 14 1 0.000013797 0.000038529 0.000100480 15 16 -0.000258847 0.000000000 0.000107902 16 8 0.000719974 0.000000008 -0.000856545 17 8 -0.001307503 0.000000004 -0.000244236 18 1 0.000013796 -0.000038531 0.000100479 19 1 0.000014006 -0.000043724 0.000083701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307503 RMS 0.000305868 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013426282 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36291 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728077 -0.710387 -0.209595 2 6 0 0.728079 0.710389 -0.209579 3 6 0 1.930052 1.410057 -0.148001 4 6 0 3.136577 0.697672 -0.075338 5 6 0 3.136574 -0.697681 -0.075354 6 6 0 1.930047 -1.410060 -0.148033 7 6 0 -0.623768 -1.340472 -0.225613 8 6 0 -0.623763 1.340480 -0.225583 9 1 0 1.936084 2.498395 -0.146414 10 1 0 4.078207 1.242251 -0.014692 11 1 0 4.078203 -1.242265 -0.014721 12 1 0 1.936075 -2.498399 -0.146471 13 1 0 -0.700589 -2.175039 0.500099 14 1 0 -0.845537 1.811948 -1.204706 15 16 0 -1.734042 0.000001 0.153305 16 8 0 -2.838778 0.000014 -0.780092 17 8 0 -2.017004 -0.000014 1.570891 18 1 0 -0.845543 -1.811918 -1.204747 19 1 0 -0.700581 2.175031 0.500148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420776 0.000000 3 C 2.438200 1.392144 0.000000 4 C 2.793121 2.412269 1.403024 0.000000 5 C 2.412269 2.793121 2.429719 1.395353 0.000000 6 C 1.392144 2.438200 2.820117 2.429719 1.403024 7 C 1.491559 2.456376 3.754122 4.279814 3.817844 8 C 2.456376 1.491559 2.555940 3.817844 4.279814 9 H 3.429221 2.158757 1.088356 2.165373 3.414839 10 H 3.882545 3.397678 2.158820 1.089455 2.157241 11 H 3.397678 3.882545 3.415718 2.157241 1.089455 12 H 2.158757 3.429221 3.908460 3.414839 2.165373 13 H 2.165631 3.297034 4.493686 4.827778 4.151814 14 H 3.135072 2.163325 2.997004 4.286526 4.840545 15 S 2.588122 2.588122 3.937591 4.925642 4.925642 16 O 3.681384 3.681384 5.012933 6.057084 6.057084 17 O 3.348168 3.348168 4.530137 5.454927 5.454927 18 H 2.163325 3.135072 4.381981 4.840545 4.286526 19 H 3.297034 2.165631 2.815229 4.151814 4.827778 6 7 8 9 10 6 C 0.000000 7 C 2.555940 0.000000 8 C 3.754122 2.680952 0.000000 9 H 3.908460 4.614761 2.810668 0.000000 10 H 3.415718 5.368754 4.707723 2.486753 0.000000 11 H 2.158820 4.707723 5.368754 4.312604 2.484516 12 H 1.088356 2.810668 4.614761 4.996794 4.312604 13 H 2.815229 1.108630 3.590458 5.404721 5.897438 14 H 4.381981 3.308407 1.109120 3.054277 5.097445 15 S 3.937591 1.781336 1.781336 4.449902 5.945894 16 O 5.012933 2.647758 2.647758 5.426119 7.069207 17 O 4.530137 2.639197 2.639197 4.981776 6.419416 18 H 2.997004 1.109120 3.308407 5.237969 5.915023 19 H 4.493687 3.590458 1.108630 2.733974 4.896117 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896117 2.733974 0.000000 14 H 5.915023 5.237968 4.338598 0.000000 15 S 5.945894 4.449902 2.432919 2.432444 0.000000 16 O 7.069206 5.426119 3.307809 2.726979 1.446262 17 O 6.419416 4.981776 2.758674 3.515605 1.445550 18 H 5.097445 3.054276 1.749105 3.623866 2.432444 19 H 5.897439 5.404722 4.350070 1.749105 2.432919 16 17 18 19 16 O 0.000000 17 O 2.490469 0.000000 18 H 2.726979 3.515605 0.000000 19 H 3.307809 2.758674 4.338599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169366 0.6852038 0.6090858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4927397564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100005278422 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075279 -0.000007514 0.000361417 2 6 0.000075279 0.000007506 0.000361416 3 6 0.000094399 -0.000024190 -0.000087788 4 6 0.000107756 0.000009926 -0.000575556 5 6 0.000107756 -0.000009913 -0.000575556 6 6 0.000094398 0.000024192 -0.000087784 7 6 0.000074623 -0.000049675 0.000690200 8 6 0.000074623 0.000049659 0.000690203 9 1 0.000007547 -0.000002120 -0.000007879 10 1 0.000000226 -0.000003497 -0.000081994 11 1 0.000000226 0.000003499 -0.000081993 12 1 0.000007547 0.000002120 -0.000007878 13 1 0.000013366 0.000043305 0.000078709 14 1 0.000013166 0.000035772 0.000097531 15 16 -0.000239139 -0.000000001 0.000102649 16 8 0.000701710 0.000000011 -0.000803575 17 8 -0.001235295 0.000000001 -0.000248362 18 1 0.000013167 -0.000035774 0.000097530 19 1 0.000013366 -0.000043307 0.000078709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235295 RMS 0.000290417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014270008 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60721 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729127 -0.710323 -0.203327 2 6 0 0.729129 0.710325 -0.203311 3 6 0 1.931591 1.409967 -0.149542 4 6 0 3.138599 0.697688 -0.085321 5 6 0 3.138596 -0.697697 -0.085337 6 6 0 1.931586 -1.409970 -0.149575 7 6 0 -0.622314 -1.341201 -0.213589 8 6 0 -0.622309 1.341208 -0.213559 9 1 0 1.937577 2.498311 -0.148062 10 1 0 4.080638 1.242272 -0.031467 11 1 0 4.080634 -1.242286 -0.031495 12 1 0 1.937568 -2.498315 -0.148119 13 1 0 -0.697994 -2.169662 0.519352 14 1 0 -0.843606 1.821465 -1.188603 15 16 0 -1.735301 0.000001 0.153890 16 8 0 -2.830201 0.000014 -0.791110 17 8 0 -2.033229 -0.000014 1.568450 18 1 0 -0.843613 -1.821435 -1.188643 19 1 0 -0.697987 2.169653 0.519401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420647 0.000000 3 C 2.438122 1.392230 0.000000 4 C 2.793202 2.412390 1.402973 0.000000 5 C 2.412390 2.793202 2.429657 1.395386 0.000000 6 C 1.392230 2.438122 2.819937 2.429657 1.402973 7 C 1.491477 2.456677 3.754391 4.279952 3.817721 8 C 2.456677 1.491477 2.555627 3.817721 4.279952 9 H 3.429102 2.158772 1.088362 2.165325 3.414799 10 H 3.882627 3.397810 2.158812 1.089454 2.157273 11 H 3.397810 3.882627 3.415664 2.157273 1.089454 12 H 2.158772 3.429102 3.908286 3.414799 2.165325 13 H 2.165320 3.294427 4.491757 4.827709 4.153524 14 H 3.139141 2.163083 2.991771 4.282296 4.839557 15 S 2.589511 2.589511 3.940326 4.929390 4.929390 16 O 3.676803 3.676803 5.007418 6.050740 6.050740 17 O 3.357729 3.357729 4.545255 5.474446 5.474446 18 H 2.163083 3.139141 4.384455 4.839557 4.282296 19 H 3.294427 2.165320 2.817674 4.153524 4.827709 6 7 8 9 10 6 C 0.000000 7 C 2.555627 0.000000 8 C 3.754391 2.682409 0.000000 9 H 3.908286 4.615105 2.810017 0.000000 10 H 3.415664 5.368916 4.707511 2.486753 0.000000 11 H 2.158812 4.707511 5.368916 4.312580 2.484557 12 H 1.088362 2.810017 4.615105 4.996626 4.312580 13 H 2.817674 1.108729 3.587352 5.402005 5.897459 14 H 4.384455 3.316938 1.109202 3.045624 5.091425 15 S 3.940326 1.781181 1.781181 4.452276 5.950021 16 O 5.007418 2.647103 2.647103 5.420951 7.062575 17 O 4.545255 2.639153 2.639153 4.995533 6.440682 18 H 2.991771 1.109202 3.316938 5.241950 5.913849 19 H 4.491757 3.587352 1.108729 2.738562 4.898852 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898852 2.738562 0.000000 14 H 5.913849 5.241949 4.343663 0.000000 15 S 5.950021 4.452276 2.432490 2.432105 0.000000 16 O 7.062575 5.420951 3.312267 2.724379 1.446317 17 O 6.440682 4.995533 2.755146 3.512026 1.445593 18 H 5.091425 3.045624 1.749204 3.642900 2.432105 19 H 5.897459 5.402005 4.339315 1.749204 2.432490 16 17 18 19 16 O 0.000000 17 O 2.490520 0.000000 18 H 2.724379 3.512026 0.000000 19 H 3.312267 2.755146 4.343663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179063 0.6843906 0.6082972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4459212007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100152854585 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070942 -0.000007927 0.000341409 2 6 0.000070942 0.000007920 0.000341411 3 6 0.000085605 -0.000023680 -0.000083981 4 6 0.000094142 0.000009784 -0.000544980 5 6 0.000094141 -0.000009772 -0.000544977 6 6 0.000085606 0.000023682 -0.000083979 7 6 0.000069769 -0.000046232 0.000657274 8 6 0.000069769 0.000046218 0.000657277 9 1 0.000006831 -0.000002080 -0.000007523 10 1 -0.000001184 -0.000003474 -0.000077528 11 1 -0.000001184 0.000003475 -0.000077527 12 1 0.000006831 0.000002080 -0.000007523 13 1 0.000012728 0.000042831 0.000073750 14 1 0.000012572 0.000033037 0.000094557 15 16 -0.000220506 -0.000000001 0.000097450 16 8 0.000682397 0.000000008 -0.000752039 17 8 -0.001164701 0.000000003 -0.000251378 18 1 0.000012571 -0.000033040 0.000094556 19 1 0.000012728 -0.000042832 0.000073748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164701 RMS 0.000275290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015188168 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85151 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730159 -0.710260 -0.197082 2 6 0 0.730161 0.710262 -0.197065 3 6 0 1.933057 1.409880 -0.151096 4 6 0 3.140487 0.697705 -0.095290 5 6 0 3.140484 -0.697714 -0.095306 6 6 0 1.933052 -1.409883 -0.151128 7 6 0 -0.620869 -1.341905 -0.201517 8 6 0 -0.620864 1.341912 -0.201486 9 1 0 1.938998 2.498231 -0.149722 10 1 0 4.082885 1.242291 -0.048202 11 1 0 4.082881 -1.242305 -0.048230 12 1 0 1.938989 -2.498234 -0.149779 13 1 0 -0.695398 -2.164143 0.538659 14 1 0 -0.841712 1.830980 -1.172332 15 16 0 -1.736501 0.000001 0.154474 16 8 0 -2.821429 0.000014 -0.802036 17 8 0 -2.049380 -0.000014 1.565847 18 1 0 -0.841719 -1.830950 -1.172373 19 1 0 -0.695391 2.164134 0.538708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420523 0.000000 3 C 2.438047 1.392314 0.000000 4 C 2.793279 2.412506 1.402923 0.000000 5 C 2.412506 2.793279 2.429597 1.395418 0.000000 6 C 1.392314 2.438047 2.819763 2.429597 1.402923 7 C 1.491398 2.456968 3.754650 4.280080 3.817596 8 C 2.456968 1.491398 2.555322 3.817596 4.280080 9 H 3.428987 2.158786 1.088368 2.165279 3.414761 10 H 3.882705 3.397937 2.158804 1.089453 2.157303 11 H 3.397937 3.882705 3.415612 2.157303 1.089453 12 H 2.158786 3.428987 3.908119 3.414761 2.165279 13 H 2.165018 3.291765 4.489787 4.827637 4.155276 14 H 3.143214 2.162854 2.986569 4.278112 4.838612 15 S 2.590844 2.590844 3.942942 4.932969 4.932969 16 O 3.672088 3.672088 5.001658 6.044063 6.044063 17 O 3.367225 3.367225 4.560209 5.493715 5.493715 18 H 2.162854 3.143214 4.386955 4.838612 4.278112 19 H 3.291765 2.165018 2.820189 4.155276 4.827637 6 7 8 9 10 6 C 0.000000 7 C 2.555322 0.000000 8 C 3.754650 2.683816 0.000000 9 H 3.908119 4.615435 2.809385 0.000000 10 H 3.415612 5.369067 4.707300 2.486754 0.000000 11 H 2.158804 4.707300 5.369067 4.312556 2.484596 12 H 1.088368 2.809385 4.615435 4.996465 4.312556 13 H 2.820189 1.108824 3.584103 5.399226 5.897474 14 H 4.386954 3.325425 1.109280 3.036989 5.085458 15 S 3.942942 1.781033 1.781033 4.454546 5.953958 16 O 5.001658 2.646476 2.646476 5.415557 7.055570 17 O 4.560209 2.639108 2.639108 5.009148 6.461668 18 H 2.986569 1.109280 3.325425 5.245952 5.912724 19 H 4.489787 3.584103 1.108824 2.743275 4.901650 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901650 2.743275 0.000000 14 H 5.912723 5.245951 4.348552 0.000000 15 S 5.953958 4.454546 2.432081 2.431778 0.000000 16 O 7.055570 5.415557 3.316782 2.721917 1.446368 17 O 6.461668 5.009148 2.751697 3.508365 1.445637 18 H 5.085458 3.036989 1.749302 3.661930 2.431778 19 H 5.897474 5.399226 4.328277 1.749302 2.432081 16 17 18 19 16 O 0.000000 17 O 2.490568 0.000000 18 H 2.721917 3.508365 0.000000 19 H 3.316782 2.751697 4.348552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188209 0.6836149 0.6075448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4012169978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100292676871 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066736 -0.000008307 0.000321945 2 6 0.000066736 0.000008300 0.000321942 3 6 0.000077316 -0.000023191 -0.000080140 4 6 0.000081431 0.000009661 -0.000515050 5 6 0.000081431 -0.000009649 -0.000515052 6 6 0.000077316 0.000023192 -0.000080137 7 6 0.000065042 -0.000042917 0.000624642 8 6 0.000065042 0.000042903 0.000624644 9 1 0.000006157 -0.000002041 -0.000007164 10 1 -0.000002490 -0.000003451 -0.000073163 11 1 -0.000002490 0.000003452 -0.000073163 12 1 0.000006157 0.000002041 -0.000007163 13 1 0.000012094 0.000042298 0.000068829 14 1 0.000012005 0.000030323 0.000091552 15 16 -0.000202973 -0.000000001 0.000092327 16 8 0.000662085 0.000000007 -0.000701919 17 8 -0.001095695 0.000000004 -0.000253310 18 1 0.000012005 -0.000030324 0.000091551 19 1 0.000012094 -0.000042300 0.000068829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095695 RMS 0.000260478 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016188564 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09580 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731172 -0.710201 -0.190858 2 6 0 0.731175 0.710202 -0.190842 3 6 0 1.934450 1.409797 -0.152662 4 6 0 3.142241 0.697721 -0.105244 5 6 0 3.142238 -0.697729 -0.105260 6 6 0 1.934445 -1.409800 -0.152694 7 6 0 -0.619433 -1.342584 -0.189397 8 6 0 -0.619428 1.342590 -0.189367 9 1 0 1.940345 2.498153 -0.151391 10 1 0 4.084949 1.242310 -0.064898 11 1 0 4.084944 -1.242323 -0.064926 12 1 0 1.940336 -2.498157 -0.151448 13 1 0 -0.692802 -2.158483 0.558012 14 1 0 -0.839853 1.840487 -1.155897 15 16 0 -1.737643 0.000001 0.155056 16 8 0 -2.812462 0.000014 -0.812868 17 8 0 -2.065454 -0.000014 1.563081 18 1 0 -0.839860 -1.840458 -1.155938 19 1 0 -0.692794 2.158473 0.558061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420403 0.000000 3 C 2.437976 1.392394 0.000000 4 C 2.793353 2.412617 1.402875 0.000000 5 C 2.412617 2.793353 2.429540 1.395450 0.000000 6 C 1.392394 2.437976 2.819597 2.429540 1.402875 7 C 1.491323 2.457249 3.754899 4.280200 3.817471 8 C 2.457249 1.491323 2.555026 3.817471 4.280200 9 H 3.428876 2.158800 1.088373 2.165235 3.414724 10 H 3.882780 3.398058 2.158796 1.089451 2.157333 11 H 3.398058 3.882780 3.415562 2.157333 1.089451 12 H 2.158800 3.428876 3.907959 3.414724 2.165235 13 H 2.164724 3.289049 4.487776 4.827562 4.157074 14 H 3.147289 2.162638 2.981398 4.273975 4.837710 15 S 2.592120 2.592120 3.945438 4.936378 4.936378 16 O 3.667240 3.667240 4.995652 6.037053 6.037053 17 O 3.376653 3.376653 4.574994 5.512733 5.512733 18 H 2.162638 3.147289 4.389478 4.837710 4.273975 19 H 3.289050 2.164724 2.822775 4.157074 4.827562 6 7 8 9 10 6 C 0.000000 7 C 2.555026 0.000000 8 C 3.754899 2.685173 0.000000 9 H 3.907959 4.615752 2.808773 0.000000 10 H 3.415562 5.369206 4.707091 2.486755 0.000000 11 H 2.158796 4.707091 5.369206 4.312534 2.484633 12 H 1.088373 2.808773 4.615752 4.996310 4.312534 13 H 2.822775 1.108917 3.580708 5.396386 5.897483 14 H 4.389478 3.333863 1.109355 3.028376 5.079544 15 S 3.945438 1.780892 1.780892 4.456710 5.957707 16 O 4.995652 2.645877 2.645877 5.409938 7.048194 17 O 4.574994 2.639062 2.639062 5.022617 6.482371 18 H 2.981398 1.109355 3.333863 5.249972 5.911647 19 H 4.487776 3.580708 1.108917 2.748113 4.904514 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904514 2.748114 0.000000 14 H 5.911647 5.249972 4.353260 0.000000 15 S 5.957707 4.456710 2.431691 2.431462 0.000000 16 O 7.048194 5.409938 3.321353 2.719595 1.446414 17 O 6.482371 5.022617 2.748331 3.504623 1.445682 18 H 5.079544 3.028376 1.749398 3.680945 2.431462 19 H 5.897484 5.396386 4.316956 1.749398 2.431691 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.719595 3.504623 0.000000 19 H 3.321353 2.748331 4.353260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196818 0.6828764 0.6068285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3586258684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100424892624 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062674 -0.000008677 0.000302995 2 6 0.000062674 0.000008670 0.000302998 3 6 0.000069501 -0.000022723 -0.000076270 4 6 0.000069606 0.000009536 -0.000485753 5 6 0.000069606 -0.000009526 -0.000485748 6 6 0.000069501 0.000022725 -0.000076270 7 6 0.000060433 -0.000039725 0.000592302 8 6 0.000060433 0.000039712 0.000592304 9 1 0.000005522 -0.000002004 -0.000006804 10 1 -0.000003696 -0.000003429 -0.000068900 11 1 -0.000003696 0.000003430 -0.000068899 12 1 0.000005522 0.000002004 -0.000006804 13 1 0.000011463 0.000041707 0.000063952 14 1 0.000011467 0.000027630 0.000088519 15 16 -0.000186502 0.000000000 0.000087278 16 8 0.000640815 0.000000007 -0.000653182 17 8 -0.001028253 0.000000003 -0.000254187 18 1 0.000011467 -0.000027633 0.000088518 19 1 0.000011462 -0.000041709 0.000063950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028253 RMS 0.000245969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017284376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34010 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732166 -0.710143 -0.184654 2 6 0 0.732169 0.710145 -0.184638 3 6 0 1.935769 1.409718 -0.154239 4 6 0 3.143861 0.697736 -0.115183 5 6 0 3.143858 -0.697745 -0.115199 6 6 0 1.935764 -1.409721 -0.154271 7 6 0 -0.618006 -1.343236 -0.177233 8 6 0 -0.618001 1.343242 -0.177202 9 1 0 1.941619 2.498080 -0.153069 10 1 0 4.086830 1.242328 -0.081556 11 1 0 4.086825 -1.242341 -0.081585 12 1 0 1.941610 -2.498083 -0.153126 13 1 0 -0.690207 -2.152681 0.577406 14 1 0 -0.838029 1.849981 -1.139299 15 16 0 -1.738725 0.000001 0.155635 16 8 0 -2.803304 0.000014 -0.823603 17 8 0 -2.081447 -0.000014 1.560153 18 1 0 -0.838036 -1.849953 -1.139341 19 1 0 -0.690199 2.152670 0.577455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420288 0.000000 3 C 2.437908 1.392473 0.000000 4 C 2.793424 2.412724 1.402829 0.000000 5 C 2.412724 2.793424 2.429486 1.395481 0.000000 6 C 1.392473 2.437908 2.819438 2.429486 1.402829 7 C 1.491250 2.457519 3.755136 4.280310 3.817346 8 C 2.457519 1.491250 2.554739 3.817346 4.280310 9 H 3.428770 2.158814 1.088378 2.165192 3.414690 10 H 3.882852 3.398175 2.158787 1.089450 2.157361 11 H 3.398175 3.882852 3.415514 2.157361 1.089450 12 H 2.158814 3.428770 3.907805 3.414690 2.165192 13 H 2.164439 3.286280 4.485726 4.827487 4.158918 14 H 3.151364 2.162435 2.976262 4.269887 4.836850 15 S 2.593339 2.593339 3.947813 4.939617 4.939617 16 O 3.662257 3.662257 4.989401 6.029713 6.029713 17 O 3.386009 3.386009 4.589609 5.531496 5.531496 18 H 2.162435 3.151364 4.392024 4.836850 4.269887 19 H 3.286280 2.164439 2.825432 4.158918 4.827487 6 7 8 9 10 6 C 0.000000 7 C 2.554739 0.000000 8 C 3.755136 2.686478 0.000000 9 H 3.907805 4.616055 2.808182 0.000000 10 H 3.415514 5.369336 4.706885 2.486756 0.000000 11 H 2.158787 4.706885 5.369336 4.312512 2.484669 12 H 1.088378 2.808182 4.616055 4.996163 4.312512 13 H 2.825432 1.109006 3.577167 5.393484 5.897490 14 H 4.392023 3.342247 1.109426 3.019789 5.073687 15 S 3.947813 1.780758 1.780758 4.458769 5.961268 16 O 4.989401 2.645306 2.645306 5.404094 7.040448 17 O 4.589609 2.639018 2.639018 5.035937 6.502789 18 H 2.976262 1.109426 3.342247 5.254008 5.910618 19 H 4.485726 3.577167 1.109006 2.753078 4.907446 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907446 2.753078 0.000000 14 H 5.910618 5.254007 4.357778 0.000000 15 S 5.961268 4.458769 2.431321 2.431159 0.000000 16 O 7.040448 5.404094 3.325974 2.717415 1.446456 17 O 6.502789 5.035937 2.745053 3.500801 1.445728 18 H 5.073687 3.019789 1.749491 3.699934 2.431159 19 H 5.897491 5.393485 4.305351 1.749491 2.431321 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.717415 3.500801 0.000000 19 H 3.325974 2.745053 4.357778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204906 0.6821751 0.6061482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3181469232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100549643912 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058766 -0.000009058 0.000284548 2 6 0.000058766 0.000009051 0.000284543 3 6 0.000062130 -0.000022279 -0.000072380 4 6 0.000058648 0.000009393 -0.000457051 5 6 0.000058648 -0.000009382 -0.000457056 6 6 0.000062130 0.000022280 -0.000072377 7 6 0.000055939 -0.000036655 0.000560255 8 6 0.000055939 0.000036642 0.000560255 9 1 0.000004927 -0.000001968 -0.000006445 10 1 -0.000004807 -0.000003407 -0.000064732 11 1 -0.000004807 0.000003409 -0.000064733 12 1 0.000004927 0.000001968 -0.000006444 13 1 0.000010837 0.000041057 0.000059115 14 1 0.000010955 0.000024967 0.000085458 15 16 -0.000171061 -0.000000001 0.000082304 16 8 0.000618621 0.000000006 -0.000605799 17 8 -0.000962351 0.000000005 -0.000254033 18 1 0.000010956 -0.000024967 0.000085456 19 1 0.000010837 -0.000041059 0.000059116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962351 RMS 0.000231752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018497021 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58440 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733141 -0.710088 -0.178471 2 6 0 0.733144 0.710089 -0.178455 3 6 0 1.937014 1.409642 -0.155825 4 6 0 3.145348 0.697751 -0.125108 5 6 0 3.145345 -0.697759 -0.125124 6 6 0 1.937009 -1.409645 -0.155857 7 6 0 -0.616589 -1.343861 -0.165025 8 6 0 -0.616584 1.343867 -0.164995 9 1 0 1.942820 2.498009 -0.154756 10 1 0 4.088529 1.242345 -0.098178 11 1 0 4.088525 -1.242357 -0.098206 12 1 0 1.942811 -2.498012 -0.154813 13 1 0 -0.687614 -2.146737 0.596834 14 1 0 -0.836239 1.859457 -1.122541 15 16 0 -1.739748 0.000001 0.156212 16 8 0 -2.793954 0.000014 -0.834240 17 8 0 -2.097358 -0.000014 1.557062 18 1 0 -0.836245 -1.859429 -1.122583 19 1 0 -0.687606 2.146726 0.596883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420177 0.000000 3 C 2.437843 1.392548 0.000000 4 C 2.793492 2.412825 1.402784 0.000000 5 C 2.412825 2.793492 2.429433 1.395510 0.000000 6 C 1.392548 2.437843 2.819287 2.429433 1.402784 7 C 1.491181 2.457778 3.755363 4.280413 3.817222 8 C 2.457778 1.491181 2.554462 3.817222 4.280413 9 H 3.428669 2.158827 1.088383 2.165152 3.414657 10 H 3.882920 3.398286 2.158779 1.089449 2.157389 11 H 3.398286 3.882920 3.415467 2.157389 1.089449 12 H 2.158827 3.428669 3.907659 3.414657 2.165152 13 H 2.164164 3.283456 4.483637 4.827412 4.160810 14 H 3.155438 2.162246 2.971162 4.265849 4.836032 15 S 2.594498 2.594498 3.950068 4.942687 4.942687 16 O 3.657141 3.657141 4.982906 6.022043 6.022043 17 O 3.395291 3.395291 4.604049 5.550003 5.550003 18 H 2.162246 3.155438 4.394589 4.836032 4.265849 19 H 3.283456 2.164164 2.828161 4.160810 4.827412 6 7 8 9 10 6 C 0.000000 7 C 2.554462 0.000000 8 C 3.755363 2.687727 0.000000 9 H 3.907659 4.616345 2.807614 0.000000 10 H 3.415467 5.369456 4.706683 2.486757 0.000000 11 H 2.158779 4.706683 5.369456 4.312492 2.484702 12 H 1.088383 2.807614 4.616345 4.996022 4.312492 13 H 2.828161 1.109092 3.573478 5.390523 5.897496 14 H 4.394589 3.350572 1.109494 3.011233 5.067888 15 S 3.950068 1.780631 1.780631 4.460723 5.964641 16 O 4.982906 2.644762 2.644762 5.398027 7.032335 17 O 4.604049 2.638974 2.638974 5.049106 6.522918 18 H 2.971162 1.109494 3.350572 5.258057 5.909637 19 H 4.483637 3.573478 1.109092 2.758170 4.910446 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910446 2.758170 0.000000 14 H 5.909637 5.258056 4.362102 0.000000 15 S 5.964641 4.460723 2.430971 2.430867 0.000000 16 O 7.032335 5.398027 3.330643 2.715381 1.446494 17 O 6.522919 5.049106 2.741867 3.496902 1.445774 18 H 5.067888 3.011232 1.749581 3.718886 2.430867 19 H 5.897496 5.390523 4.293464 1.749581 2.430971 16 17 18 19 16 O 0.000000 17 O 2.490697 0.000000 18 H 2.715381 3.496902 0.000000 19 H 3.330643 2.741867 4.362102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212486 0.6815109 0.6055038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2797794796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100667067251 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054978 -0.000009373 0.000266564 2 6 0.000054978 0.000009368 0.000266574 3 6 0.000055267 -0.000021858 -0.000068466 4 6 0.000048493 0.000009301 -0.000428948 5 6 0.000048493 -0.000009292 -0.000428941 6 6 0.000055268 0.000021860 -0.000068468 7 6 0.000051568 -0.000033729 0.000528489 8 6 0.000051568 0.000033718 0.000528493 9 1 0.000004372 -0.000001934 -0.000006084 10 1 -0.000005826 -0.000003387 -0.000060658 11 1 -0.000005827 0.000003389 -0.000060657 12 1 0.000004372 0.000001934 -0.000006085 13 1 0.000010215 0.000040349 0.000054330 14 1 0.000010468 0.000022326 0.000082362 15 16 -0.000156619 0.000000001 0.000077416 16 8 0.000595514 0.000000007 -0.000559771 17 8 -0.000897963 0.000000002 -0.000252841 18 1 0.000010467 -0.000022331 0.000082363 19 1 0.000010213 -0.000040349 0.000054326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897963 RMS 0.000217817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019825817 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82870 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734096 -0.710036 -0.172306 2 6 0 0.734099 0.710037 -0.172290 3 6 0 1.938184 1.409570 -0.157421 4 6 0 3.146701 0.697766 -0.135019 5 6 0 3.146699 -0.697774 -0.135035 6 6 0 1.938179 -1.409573 -0.157453 7 6 0 -0.615182 -1.344457 -0.152777 8 6 0 -0.615177 1.344463 -0.152747 9 1 0 1.943947 2.497942 -0.156450 10 1 0 4.090047 1.242361 -0.114763 11 1 0 4.090043 -1.242373 -0.114791 12 1 0 1.943938 -2.497945 -0.156507 13 1 0 -0.685025 -2.140652 0.616290 14 1 0 -0.834481 1.868910 -1.105626 15 16 0 -1.740713 0.000001 0.156787 16 8 0 -2.784414 0.000014 -0.844777 17 8 0 -2.113182 -0.000014 1.553807 18 1 0 -0.834487 -1.868882 -1.105668 19 1 0 -0.685018 2.140641 0.616338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420072 0.000000 3 C 2.437781 1.392620 0.000000 4 C 2.793556 2.412922 1.402740 0.000000 5 C 2.412922 2.793556 2.429384 1.395539 0.000000 6 C 1.392620 2.437781 2.819143 2.429384 1.402740 7 C 1.491115 2.458025 3.755578 4.280509 3.817101 8 C 2.458025 1.491115 2.554196 3.817101 4.280509 9 H 3.428572 2.158839 1.088388 2.165113 3.414626 10 H 3.882985 3.398392 2.158771 1.089448 2.157415 11 H 3.398392 3.882985 3.415423 2.157415 1.089448 12 H 2.158839 3.428572 3.907520 3.414626 2.165113 13 H 2.163898 3.280579 4.481510 4.827340 4.162751 14 H 3.159506 2.162070 2.966101 4.261862 4.835256 15 S 2.595599 2.595599 3.952201 4.945588 4.945588 16 O 3.651890 3.651890 4.976167 6.014045 6.014045 17 O 3.404496 3.404496 4.618311 5.568250 5.568250 18 H 2.162070 3.159506 4.397173 4.835256 4.261862 19 H 3.280579 2.163898 2.830964 4.162751 4.827340 6 7 8 9 10 6 C 0.000000 7 C 2.554196 0.000000 8 C 3.755578 2.688920 0.000000 9 H 3.907520 4.616621 2.807070 0.000000 10 H 3.415423 5.369567 4.706485 2.486759 0.000000 11 H 2.158771 4.706485 5.369567 4.312473 2.484734 12 H 1.088388 2.807070 4.616620 4.995887 4.312473 13 H 2.830964 1.109175 3.569639 5.387502 5.897503 14 H 4.397172 3.358830 1.109557 3.002711 5.062149 15 S 3.952201 1.780511 1.780511 4.462571 5.967827 16 O 4.976167 2.644246 2.644246 5.391737 7.023857 17 O 4.618311 2.638932 2.638932 5.062120 6.542758 18 H 2.966101 1.109557 3.358831 5.262116 5.908703 19 H 4.481511 3.569640 1.109175 2.763389 4.913519 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913518 2.763389 0.000000 14 H 5.908703 5.262116 4.366225 0.000000 15 S 5.967827 4.462571 2.430641 2.430589 0.000000 16 O 7.023857 5.391737 3.335357 2.713495 1.446528 17 O 6.542758 5.062120 2.738778 3.492927 1.445821 18 H 5.062149 3.002711 1.749668 3.737792 2.430589 19 H 5.897503 5.387502 4.281294 1.749668 2.430641 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.713495 3.492927 0.000000 19 H 3.335357 2.738778 4.366225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219571 0.6808837 0.6048952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2435216359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000152 0.000000 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100777293407 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051338 -0.000009686 0.000249048 2 6 0.000051338 0.000009679 0.000249035 3 6 0.000048843 -0.000021456 -0.000064547 4 6 0.000039147 0.000009197 -0.000401388 5 6 0.000039148 -0.000009188 -0.000401395 6 6 0.000048843 0.000021457 -0.000064539 7 6 0.000047310 -0.000030942 0.000497012 8 6 0.000047310 0.000030930 0.000497011 9 1 0.000003853 -0.000001902 -0.000005729 10 1 -0.000006756 -0.000003368 -0.000056671 11 1 -0.000006756 0.000003370 -0.000056673 12 1 0.000003853 0.000001902 -0.000005726 13 1 0.000009595 0.000039579 0.000049586 14 1 0.000010003 0.000019725 0.000079240 15 16 -0.000143139 -0.000000002 0.000072602 16 8 0.000571525 0.000000003 -0.000515046 17 8 -0.000835056 0.000000007 -0.000250649 18 1 0.000010005 -0.000019721 0.000079237 19 1 0.000009597 -0.000039583 0.000049591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835056 RMS 0.000204152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021300781 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07300 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735031 -0.709986 -0.166159 2 6 0 0.735034 0.709987 -0.166143 3 6 0 1.939280 1.409502 -0.159025 4 6 0 3.147922 0.697779 -0.144915 5 6 0 3.147920 -0.697787 -0.144931 6 6 0 1.939275 -1.409505 -0.159057 7 6 0 -0.613785 -1.345025 -0.140491 8 6 0 -0.613780 1.345030 -0.140460 9 1 0 1.945000 2.497879 -0.158151 10 1 0 4.091386 1.242376 -0.131313 11 1 0 4.091381 -1.242387 -0.131341 12 1 0 1.944991 -2.497882 -0.158208 13 1 0 -0.682442 -2.134427 0.635766 14 1 0 -0.832754 1.878334 -1.088557 15 16 0 -1.741618 0.000001 0.157359 16 8 0 -2.774686 0.000015 -0.855212 17 8 0 -2.128918 -0.000014 1.550390 18 1 0 -0.832761 -1.878306 -1.088599 19 1 0 -0.682435 2.134415 0.635815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419972 0.000000 3 C 2.437723 1.392688 0.000000 4 C 2.793617 2.413013 1.402699 0.000000 5 C 2.413013 2.793617 2.429337 1.395567 0.000000 6 C 1.392688 2.437723 2.819006 2.429337 1.402699 7 C 1.491052 2.458260 3.755782 4.280597 3.816983 8 C 2.458260 1.491052 2.553941 3.816983 4.280597 9 H 3.428481 2.158851 1.088392 2.165076 3.414597 10 H 3.883046 3.398493 2.158763 1.089447 2.157440 11 H 3.398493 3.883046 3.415380 2.157440 1.089447 12 H 2.158851 3.428481 3.907388 3.414597 2.165076 13 H 2.163642 3.277650 4.479347 4.827271 4.164744 14 H 3.163569 2.161907 2.961082 4.257928 4.834521 15 S 2.596639 2.596639 3.954213 4.948320 4.948320 16 O 3.646506 3.646506 4.969185 6.005721 6.005721 17 O 3.413620 3.413620 4.632393 5.586234 5.586234 18 H 2.161907 3.163569 4.399772 4.834521 4.257928 19 H 3.277649 2.163642 2.833841 4.164744 4.827271 6 7 8 9 10 6 C 0.000000 7 C 2.553941 0.000000 8 C 3.755782 2.690054 0.000000 9 H 3.907388 4.616882 2.806551 0.000000 10 H 3.415380 5.369670 4.706294 2.486761 0.000000 11 H 2.158763 4.706294 5.369670 4.312454 2.484763 12 H 1.088392 2.806551 4.616882 4.995761 4.312454 13 H 2.833841 1.109255 3.565651 5.384423 5.897512 14 H 4.399772 3.367019 1.109617 2.994229 5.056472 15 S 3.954213 1.780398 1.780398 4.464313 5.970826 16 O 4.969185 2.643757 2.643757 5.385225 7.015015 17 O 4.632393 2.638893 2.638893 5.074976 6.562304 18 H 2.961082 1.109617 3.367019 5.266183 5.907815 19 H 4.479347 3.565651 1.109255 2.768736 4.916663 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916664 2.768736 0.000000 14 H 5.907815 5.266183 4.370141 0.000000 15 S 5.970826 4.464313 2.430332 2.430323 0.000000 16 O 7.015015 5.385225 3.340111 2.711758 1.446557 17 O 6.562304 5.074976 2.735790 3.488878 1.445869 18 H 5.056472 2.994229 1.749752 3.756640 2.430323 19 H 5.897511 5.384423 4.268842 1.749752 2.430332 16 17 18 19 16 O 0.000000 17 O 2.490770 0.000000 18 H 2.711758 3.488878 0.000000 19 H 3.340111 2.735790 4.370141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226174 0.6802934 0.6043224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2093721752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100880447143 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047852 -0.000010003 0.000231929 2 6 0.000047853 0.000010000 0.000231943 3 6 0.000042834 -0.000021081 -0.000060600 4 6 0.000030591 0.000009081 -0.000374381 5 6 0.000030590 -0.000009073 -0.000374375 6 6 0.000042836 0.000021082 -0.000060610 7 6 0.000043160 -0.000028283 0.000465800 8 6 0.000043161 0.000028274 0.000465803 9 1 0.000003371 -0.000001873 -0.000005366 10 1 -0.000007601 -0.000003349 -0.000052771 11 1 -0.000007602 0.000003350 -0.000052770 12 1 0.000003371 0.000001873 -0.000005372 13 1 0.000008987 0.000038755 0.000044903 14 1 0.000009563 0.000017145 0.000076085 15 16 -0.000130605 0.000000002 0.000067866 16 8 0.000546691 0.000000007 -0.000471596 17 8 -0.000773596 0.000000000 -0.000247472 18 1 0.000009560 -0.000017156 0.000076087 19 1 0.000008984 -0.000038753 0.000044894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773596 RMS 0.000190745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022950395 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31730 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735945 -0.709938 -0.160028 2 6 0 0.735947 0.709939 -0.160012 3 6 0 1.940300 1.409437 -0.160637 4 6 0 3.149010 0.697793 -0.154797 5 6 0 3.149008 -0.697800 -0.154813 6 6 0 1.940295 -1.409441 -0.160669 7 6 0 -0.612398 -1.345562 -0.128167 8 6 0 -0.612394 1.345567 -0.128137 9 1 0 1.945979 2.497819 -0.159857 10 1 0 4.092544 1.242390 -0.147828 11 1 0 4.092540 -1.242401 -0.147857 12 1 0 1.945970 -2.497822 -0.159915 13 1 0 -0.679866 -2.128062 0.655258 14 1 0 -0.831058 1.887724 -1.071336 15 16 0 -1.742465 0.000001 0.157927 16 8 0 -2.764771 0.000015 -0.865542 17 8 0 -2.144562 -0.000014 1.546809 18 1 0 -0.831065 -1.887697 -1.071378 19 1 0 -0.679859 2.128050 0.655306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419878 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793675 2.413099 1.402659 0.000000 5 C 2.413099 2.793675 2.429292 1.395593 0.000000 6 C 1.392753 2.437668 2.818878 2.429292 1.402659 7 C 1.490994 2.458482 3.755974 4.280678 3.816868 8 C 2.458482 1.490994 2.553699 3.816868 4.280678 9 H 3.428394 2.158863 1.088397 2.165041 3.414570 10 H 3.883104 3.398587 2.158756 1.089446 2.157463 11 H 3.398587 3.883104 3.415340 2.157463 1.089446 12 H 2.158863 3.428394 3.907264 3.414570 2.165041 13 H 2.163397 3.274667 4.477148 4.827208 4.166790 14 H 3.167622 2.161757 2.956105 4.254048 4.833826 15 S 2.597619 2.597619 3.956102 4.950882 4.950882 16 O 3.640989 3.640989 4.961961 5.997071 5.997071 17 O 3.422661 3.422661 4.646291 5.603954 5.603954 18 H 2.161757 3.167622 4.402387 4.833827 4.254048 19 H 3.274667 2.163397 2.836793 4.166790 4.827208 6 7 8 9 10 6 C 0.000000 7 C 2.553699 0.000000 8 C 3.755974 2.691128 0.000000 9 H 3.907264 4.617128 2.806058 0.000000 10 H 3.415340 5.369764 4.706111 2.486763 0.000000 11 H 2.158756 4.706110 5.369764 4.312437 2.484791 12 H 1.088397 2.806058 4.617128 4.995641 4.312437 13 H 2.836793 1.109330 3.561510 5.381286 5.897524 14 H 4.402386 3.375132 1.109672 2.985791 5.050860 15 S 3.956103 1.780292 1.780292 4.465948 5.973638 16 O 4.961961 2.643295 2.643295 5.378493 7.005811 17 O 4.646291 2.638858 2.638858 5.087671 6.581554 18 H 2.956105 1.109672 3.375132 5.270255 5.906972 19 H 4.477148 3.561510 1.109330 2.774210 4.919883 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919883 2.774210 0.000000 14 H 5.906972 5.270255 4.373845 0.000000 15 S 5.973638 4.465949 2.430043 2.430071 0.000000 16 O 7.005811 5.378493 3.344903 2.710174 1.446583 17 O 6.581555 5.087672 2.732908 3.484756 1.445916 18 H 5.050860 2.985790 1.749832 3.775421 2.430071 19 H 5.897525 5.381287 4.256111 1.749832 2.430043 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 2.710174 3.484756 0.000000 19 H 3.344903 2.732908 4.373845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232308 0.6797399 0.6037852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1773308620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100976647058 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044471 -0.000010240 0.000215235 2 6 0.000044471 0.000010234 0.000215228 3 6 0.000037341 -0.000020729 -0.000056673 4 6 0.000022744 0.000009038 -0.000347874 5 6 0.000022745 -0.000009030 -0.000347870 6 6 0.000037339 0.000020729 -0.000056657 7 6 0.000039122 -0.000025783 0.000434859 8 6 0.000039122 0.000025770 0.000434861 9 1 0.000002925 -0.000001844 -0.000005018 10 1 -0.000008363 -0.000003332 -0.000048951 11 1 -0.000008363 0.000003334 -0.000048948 12 1 0.000002925 0.000001844 -0.000005008 13 1 0.000008379 0.000037866 0.000040256 14 1 0.000009137 0.000014618 0.000072902 15 16 -0.000118945 -0.000000003 0.000063245 16 8 0.000520979 0.000000004 -0.000429432 17 8 -0.000713550 0.000000003 -0.000243318 18 1 0.000009140 -0.000014609 0.000072899 19 1 0.000008381 -0.000037870 0.000040265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713550 RMS 0.000177584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024803461 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56159 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736838 -0.709894 -0.153913 2 6 0 0.736840 0.709895 -0.153897 3 6 0 1.941244 1.409377 -0.162255 4 6 0 3.149966 0.697805 -0.164664 5 6 0 3.149963 -0.697813 -0.164680 6 6 0 1.941239 -1.409380 -0.162287 7 6 0 -0.611023 -1.346067 -0.115810 8 6 0 -0.611018 1.346072 -0.115779 9 1 0 1.946883 2.497763 -0.161569 10 1 0 4.093524 1.242403 -0.164311 11 1 0 4.093520 -1.242414 -0.164339 12 1 0 1.946875 -2.497766 -0.161625 13 1 0 -0.677298 -2.121558 0.674758 14 1 0 -0.829393 1.897075 -1.053966 15 16 0 -1.743253 0.000001 0.158493 16 8 0 -2.754672 0.000015 -0.875767 17 8 0 -2.160112 -0.000014 1.543065 18 1 0 -0.829399 -1.897048 -1.054010 19 1 0 -0.677291 2.121544 0.674806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419789 0.000000 3 C 2.437616 1.392815 0.000000 4 C 2.793729 2.413180 1.402622 0.000000 5 C 2.413180 2.793729 2.429250 1.395618 0.000000 6 C 1.392815 2.437616 2.818757 2.429250 1.402622 7 C 1.490938 2.458692 3.756154 4.280752 3.816758 8 C 2.458692 1.490938 2.553470 3.816758 4.280752 9 H 3.428313 2.158873 1.088401 2.165009 3.414544 10 H 3.883158 3.398676 2.158749 1.089445 2.157486 11 H 3.398676 3.883158 3.415302 2.157486 1.089445 12 H 2.158873 3.428313 3.907147 3.414544 2.165009 13 H 2.163162 3.271633 4.474914 4.827151 4.168889 14 H 3.171666 2.161621 2.951174 4.250223 4.833172 15 S 2.598538 2.598538 3.957870 4.953277 4.953277 16 O 3.635338 3.635338 4.954495 5.988098 5.988098 17 O 3.431615 3.431615 4.660002 5.621407 5.621407 18 H 2.161621 3.171665 4.405012 4.833171 4.250223 19 H 3.271633 2.163162 2.839820 4.168889 4.827151 6 7 8 9 10 6 C 0.000000 7 C 2.553470 0.000000 8 C 3.756154 2.692140 0.000000 9 H 3.907147 4.617359 2.805592 0.000000 10 H 3.415302 5.369851 4.705935 2.486765 0.000000 11 H 2.158749 4.705935 5.369851 4.312421 2.484817 12 H 1.088401 2.805592 4.617359 4.995528 4.312421 13 H 2.839820 1.109403 3.557218 5.378094 5.897543 14 H 4.405013 3.383164 1.109724 2.977400 5.045314 15 S 3.957870 1.780193 1.780193 4.467478 5.976264 16 O 4.954495 2.642859 2.642859 5.371540 6.996248 17 O 4.660002 2.638826 2.638826 5.100204 6.600508 18 H 2.951174 1.109724 3.383163 5.274330 5.906174 19 H 4.474913 3.557218 1.109403 2.779812 4.923178 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923178 2.779812 0.000000 14 H 5.906174 5.274330 4.377331 0.000000 15 S 5.976264 4.467478 2.429774 2.429833 0.000000 16 O 6.996248 5.371540 3.349728 2.708743 1.446604 17 O 6.600507 5.100203 2.730136 3.480565 1.445964 18 H 5.045314 2.977400 1.749908 3.794123 2.429833 19 H 5.897543 5.378093 4.243102 1.749908 2.429774 16 17 18 19 16 O 0.000000 17 O 2.490834 0.000000 18 H 2.708743 3.480565 0.000000 19 H 3.349728 2.730136 4.377331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237983 0.6792231 0.6032836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1473941191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101066005318 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041253 -0.000010492 0.000198906 2 6 0.000041254 0.000010490 0.000198903 3 6 0.000032228 -0.000020397 -0.000052719 4 6 0.000015653 0.000008965 -0.000321846 5 6 0.000015652 -0.000008959 -0.000321854 6 6 0.000032231 0.000020400 -0.000052726 7 6 0.000035173 -0.000023409 0.000404170 8 6 0.000035174 0.000023403 0.000404169 9 1 0.000002512 -0.000001818 -0.000004655 10 1 -0.000009047 -0.000003317 -0.000045203 11 1 -0.000009046 0.000003317 -0.000045208 12 1 0.000002513 0.000001818 -0.000004664 13 1 0.000007784 0.000036924 0.000035679 14 1 0.000008738 0.000012110 0.000069685 15 16 -0.000108206 0.000000000 0.000058729 16 8 0.000494482 0.000000002 -0.000388449 17 8 -0.000654864 0.000000008 -0.000238269 18 1 0.000008735 -0.000012121 0.000069685 19 1 0.000007782 -0.000036923 0.000035668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654864 RMS 0.000164657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026915181 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80589 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737709 -0.709853 -0.147812 2 6 0 0.737712 0.709853 -0.147796 3 6 0 1.942112 1.409320 -0.163878 4 6 0 3.150789 0.697817 -0.174517 5 6 0 3.150786 -0.697824 -0.174533 6 6 0 1.942107 -1.409324 -0.163911 7 6 0 -0.609658 -1.346541 -0.103419 8 6 0 -0.609653 1.346546 -0.103389 9 1 0 1.947714 2.497710 -0.163284 10 1 0 4.094326 1.242415 -0.180760 11 1 0 4.094321 -1.242426 -0.180789 12 1 0 1.947705 -2.497713 -0.163341 13 1 0 -0.674741 -2.114915 0.694261 14 1 0 -0.827756 1.906381 -1.036453 15 16 0 -1.743982 0.000001 0.159055 16 8 0 -2.744389 0.000015 -0.885885 17 8 0 -2.175565 -0.000013 1.539159 18 1 0 -0.827763 -1.906355 -1.036495 19 1 0 -0.674733 2.114902 0.694308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419706 0.000000 3 C 2.437568 1.392872 0.000000 4 C 2.793779 2.413255 1.402587 0.000000 5 C 2.413255 2.793779 2.429211 1.395642 0.000000 6 C 1.392872 2.437568 2.818644 2.429211 1.402587 7 C 1.490886 2.458889 3.756323 4.280820 3.816652 8 C 2.458889 1.490886 2.553254 3.816652 4.280820 9 H 3.428237 2.158883 1.088404 2.164978 3.414521 10 H 3.883209 3.398759 2.158742 1.089444 2.157507 11 H 3.398759 3.883209 3.415267 2.157507 1.089444 12 H 2.158883 3.428237 3.907038 3.414521 2.164978 13 H 2.162938 3.268547 4.472645 4.827102 4.171044 14 H 3.175696 2.161499 2.946290 4.246455 4.832555 15 S 2.599394 2.599394 3.959515 4.955502 4.955502 16 O 3.629555 3.629555 4.946789 5.978803 5.978803 17 O 3.440481 3.440481 4.673524 5.638590 5.638590 18 H 2.161499 3.175696 4.407649 4.832556 4.246455 19 H 3.268547 2.162938 2.842922 4.171044 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.553254 0.000000 8 C 3.756323 2.693087 0.000000 9 H 3.907038 4.617576 2.805155 0.000000 10 H 3.415267 5.369929 4.705768 2.486768 0.000000 11 H 2.158742 4.705768 5.369929 4.312406 2.484841 12 H 1.088404 2.805155 4.617576 4.995423 4.312406 13 H 2.842923 1.109471 3.552773 5.374845 5.897569 14 H 4.407649 3.391110 1.109771 2.969061 5.039836 15 S 3.959515 1.780101 1.780101 4.468900 5.978704 16 O 4.946789 2.642449 2.642449 5.364369 6.986327 17 O 4.673524 2.638800 2.638800 5.112569 6.619160 18 H 2.946290 1.109771 3.391110 5.278405 5.905421 19 H 4.472646 3.552773 1.109471 2.785540 4.926550 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.926550 2.785541 0.000000 14 H 5.905420 5.278405 4.380594 0.000000 15 S 5.978704 4.468900 2.429525 2.429608 0.000000 16 O 6.986327 5.364369 3.354583 2.707468 1.446621 17 O 6.619160 5.112570 2.727478 3.476306 1.446011 18 H 5.039836 2.969061 1.749980 3.812737 2.429608 19 H 5.897569 5.374845 4.229817 1.749980 2.429525 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.707468 3.476306 0.000000 19 H 3.354583 2.727478 4.380594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243212 0.6787429 0.6028175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1195618214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148627571 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038170 -0.000010713 0.000182920 2 6 0.000038168 0.000010706 0.000182926 3 6 0.000027548 -0.000020091 -0.000048796 4 6 0.000009263 0.000008914 -0.000296290 5 6 0.000009263 -0.000008907 -0.000296273 6 6 0.000027545 0.000020090 -0.000048792 7 6 0.000031343 -0.000021202 0.000373736 8 6 0.000031343 0.000021190 0.000373736 9 1 0.000002135 -0.000001793 -0.000004308 10 1 -0.000009650 -0.000003301 -0.000041535 11 1 -0.000009652 0.000003303 -0.000041529 12 1 0.000002134 0.000001794 -0.000004299 13 1 0.000007186 0.000035918 0.000031136 14 1 0.000008352 0.000009656 0.000066433 15 16 -0.000098373 0.000000001 0.000054244 16 8 0.000467199 0.000000006 -0.000348634 17 8 -0.000597515 -0.000000003 -0.000232251 18 1 0.000008354 -0.000009648 0.000066432 19 1 0.000007187 -0.000035920 0.000031145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597515 RMS 0.000151956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029332729 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05019 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738559 -0.709814 -0.141725 2 6 0 0.738561 0.709814 -0.141709 3 6 0 1.942904 1.409268 -0.165507 4 6 0 3.151480 0.697828 -0.184356 5 6 0 3.151478 -0.697835 -0.184372 6 6 0 1.942899 -1.409271 -0.165539 7 6 0 -0.608305 -1.346983 -0.090999 8 6 0 -0.608300 1.346987 -0.090969 9 1 0 1.948470 2.497661 -0.165004 10 1 0 4.094949 1.242427 -0.197179 11 1 0 4.094945 -1.242437 -0.197207 12 1 0 1.948461 -2.497665 -0.165060 13 1 0 -0.672195 -2.108136 0.713758 14 1 0 -0.826147 1.915639 -1.018797 15 16 0 -1.744652 0.000001 0.159614 16 8 0 -2.733923 0.000015 -0.895892 17 8 0 -2.190919 -0.000014 1.535089 18 1 0 -0.826154 -1.915613 -1.018840 19 1 0 -0.672187 2.108122 0.713806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419628 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793826 2.413325 1.402554 0.000000 5 C 2.413325 2.793826 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818539 2.429175 1.402554 7 C 1.490838 2.459072 3.756479 4.280882 3.816553 8 C 2.459072 1.490838 2.553053 3.816553 4.280882 9 H 3.428166 2.158893 1.088408 2.164950 3.414499 10 H 3.883256 3.398837 2.158735 1.089443 2.157526 11 H 3.398837 3.883256 3.415234 2.157526 1.089443 12 H 2.158893 3.428166 3.906937 3.414499 2.164950 13 H 2.162726 3.265410 4.470345 4.827063 4.173255 14 H 3.179711 2.161390 2.941456 4.242743 4.831978 15 S 2.600189 2.600189 3.961037 4.957559 4.957559 16 O 3.623639 3.623639 4.938844 5.969188 5.969188 17 O 3.449255 3.449255 4.686854 5.655502 5.655502 18 H 2.161390 3.179711 4.410294 4.831978 4.242743 19 H 3.265410 2.162726 2.846101 4.173255 4.827062 6 7 8 9 10 6 C 0.000000 7 C 2.553053 0.000000 8 C 3.756479 2.693970 0.000000 9 H 3.906937 4.617777 2.804747 0.000000 10 H 3.415234 5.370001 4.705610 2.486770 0.000000 11 H 2.158735 4.705610 5.370001 4.312392 2.484863 12 H 1.088408 2.804747 4.617777 4.995326 4.312392 13 H 2.846101 1.109536 3.548175 5.371543 5.897604 14 H 4.410294 3.398965 1.109814 2.960779 5.034427 15 S 3.961037 1.780017 1.780017 4.470216 5.980959 16 O 4.938844 2.642066 2.642066 5.356981 6.976051 17 O 4.686854 2.638780 2.638780 5.124767 6.637511 18 H 2.941456 1.109814 3.398965 5.282477 5.904710 19 H 4.470345 3.548175 1.109536 2.791396 4.930001 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.930001 2.791395 0.000000 14 H 5.904710 5.282477 4.383630 0.000000 15 S 5.980959 4.470216 2.429297 2.429398 0.000000 16 O 6.976051 5.356981 3.359464 2.706350 1.446634 17 O 6.637511 5.124766 2.724938 3.471982 1.446058 18 H 5.034427 2.960779 1.750047 3.831252 2.429398 19 H 5.897604 5.371543 4.216258 1.750047 2.429297 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.706350 3.471982 0.000000 19 H 3.359464 2.724938 4.383630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5248004 0.6782993 0.6023868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0938321128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224612716 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035258 -0.000010969 0.000167263 2 6 0.000035259 0.000010967 0.000167255 3 6 0.000023205 -0.000019805 -0.000044856 4 6 0.000003599 0.000008808 -0.000271134 5 6 0.000003598 -0.000008802 -0.000271155 6 6 0.000023207 0.000019807 -0.000044855 7 6 0.000027599 -0.000019129 0.000343532 8 6 0.000027600 0.000019125 0.000343532 9 1 0.000001790 -0.000001771 -0.000003947 10 1 -0.000010183 -0.000003287 -0.000037927 11 1 -0.000010181 0.000003287 -0.000037933 12 1 0.000001791 0.000001771 -0.000003954 13 1 0.000006600 0.000034855 0.000026665 14 1 0.000007987 0.000007227 0.000063147 15 16 -0.000089369 -0.000000004 0.000049839 16 8 0.000439116 0.000000002 -0.000309964 17 8 -0.000541458 0.000000010 -0.000225313 18 1 0.000007985 -0.000007238 0.000063147 19 1 0.000006599 -0.000034854 0.000026656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541458 RMS 0.000139465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032132859 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29449 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739387 -0.709778 -0.135650 2 6 0 0.739389 0.709779 -0.135634 3 6 0 1.943620 1.409220 -0.167139 4 6 0 3.152039 0.697839 -0.194181 5 6 0 3.152037 -0.697846 -0.194197 6 6 0 1.943615 -1.409223 -0.167171 7 6 0 -0.606963 -1.347391 -0.078551 8 6 0 -0.606958 1.347395 -0.078521 9 1 0 1.949151 2.497616 -0.166724 10 1 0 4.095396 1.242437 -0.213567 11 1 0 4.095391 -1.242447 -0.213595 12 1 0 1.949142 -2.497620 -0.166781 13 1 0 -0.669662 -2.101222 0.733246 14 1 0 -0.824565 1.924842 -1.001004 15 16 0 -1.745264 0.000001 0.160169 16 8 0 -2.723278 0.000015 -0.905789 17 8 0 -2.206171 -0.000013 1.530857 18 1 0 -0.824572 -1.924817 -1.001047 19 1 0 -0.669654 2.101208 0.733292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793869 2.413390 1.402523 0.000000 5 C 2.413390 2.793869 2.429141 1.395684 0.000000 6 C 1.392976 2.437483 2.818443 2.429141 1.402523 7 C 1.490794 2.459241 3.756624 4.280938 3.816459 8 C 2.459241 1.490794 2.552866 3.816459 4.280938 9 H 3.428101 2.158901 1.088411 2.164923 3.414479 10 H 3.883299 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883299 3.415203 2.157544 1.089442 12 H 2.158901 3.428101 3.906843 3.414479 2.164923 13 H 2.162524 3.262223 4.468012 4.827034 4.175523 14 H 3.183709 2.161295 2.936673 4.239090 4.831438 15 S 2.600920 2.600920 3.962435 4.959448 4.959448 16 O 3.617592 3.617592 4.930659 5.959253 5.959253 17 O 3.457936 3.457935 4.699988 5.672139 5.672139 18 H 2.161295 3.183710 4.412946 4.831438 4.239090 19 H 3.262223 2.162524 2.849356 4.175523 4.827034 6 7 8 9 10 6 C 0.000000 7 C 2.552866 0.000000 8 C 3.756624 2.694785 0.000000 9 H 3.906843 4.617962 2.804369 0.000000 10 H 3.415203 5.370066 4.705463 2.486772 0.000000 11 H 2.158729 4.705463 5.370066 4.312379 2.484884 12 H 1.088411 2.804369 4.617962 4.995236 4.312379 13 H 2.849356 1.109597 3.543423 5.368187 5.897650 14 H 4.412946 3.406725 1.109853 2.952557 5.029090 15 S 3.962435 1.779939 1.779939 4.471425 5.983029 16 O 4.930659 2.641707 2.641707 5.349376 6.965421 17 O 4.699989 2.638766 2.638766 5.136792 6.655557 18 H 2.936673 1.109853 3.406725 5.286544 5.904041 19 H 4.468012 3.543424 1.109597 2.797376 4.933531 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933531 2.797376 0.000000 14 H 5.904041 5.286544 4.386434 0.000000 15 S 5.983029 4.471425 2.429089 2.429202 0.000000 16 O 6.965421 5.349376 3.364368 2.705390 1.446644 17 O 6.655557 5.136793 2.722521 3.467596 1.446105 18 H 5.029090 2.952557 1.750110 3.849659 2.429202 19 H 5.897650 5.368188 4.202429 1.750110 2.429089 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705390 3.467596 0.000000 19 H 3.364368 2.722521 4.386434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252368 0.6778920 0.6019914 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0702020406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101294052735 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032482 -0.000011202 0.000151904 2 6 0.000032483 0.000011197 0.000151912 3 6 0.000019274 -0.000019543 -0.000040949 4 6 -0.000001399 0.000008719 -0.000246424 5 6 -0.000001398 -0.000008714 -0.000246402 6 6 0.000019272 0.000019544 -0.000040950 7 6 0.000023947 -0.000017206 0.000313545 8 6 0.000023947 0.000017196 0.000313546 9 1 0.000001479 -0.000001750 -0.000003598 10 1 -0.000010639 -0.000003273 -0.000034385 11 1 -0.000010641 0.000003275 -0.000034379 12 1 0.000001478 0.000001750 -0.000003592 13 1 0.000006018 0.000033731 0.000022232 14 1 0.000007634 0.000004858 0.000059827 15 16 -0.000081238 0.000000006 0.000045575 16 8 0.000410269 0.000000002 -0.000272389 17 8 -0.000486621 -0.000000005 -0.000217540 18 1 0.000007635 -0.000004850 0.000059828 19 1 0.000006018 -0.000033733 0.000022239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486621 RMS 0.000127179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035420954 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53879 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740192 -0.709745 -0.129585 2 6 0 0.740195 0.709746 -0.129569 3 6 0 1.944259 1.409176 -0.168774 4 6 0 3.152467 0.697848 -0.203992 5 6 0 3.152464 -0.697855 -0.204007 6 6 0 1.944254 -1.409179 -0.168805 7 6 0 -0.605633 -1.347764 -0.066077 8 6 0 -0.605628 1.347768 -0.066047 9 1 0 1.949758 2.497575 -0.168448 10 1 0 4.095665 1.242446 -0.229926 11 1 0 4.095660 -1.242456 -0.229954 12 1 0 1.949749 -2.497578 -0.168503 13 1 0 -0.667144 -2.094174 0.752715 14 1 0 -0.823010 1.933986 -0.983076 15 16 0 -1.745817 0.000001 0.160720 16 8 0 -2.712454 0.000015 -0.915573 17 8 0 -2.221318 -0.000013 1.526462 18 1 0 -0.823016 -1.933961 -0.983120 19 1 0 -0.667136 2.094159 0.752763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419491 0.000000 3 C 2.437445 1.393022 0.000000 4 C 2.793908 2.413449 1.402495 0.000000 5 C 2.413449 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437445 2.818354 2.429111 1.402495 7 C 1.490753 2.459396 3.756756 4.280988 3.816372 8 C 2.459396 1.490753 2.552694 3.816372 4.280988 9 H 3.428041 2.158909 1.088414 2.164899 3.414461 10 H 3.883339 3.398974 2.158723 1.089441 2.157561 11 H 3.398974 3.883339 3.415175 2.157561 1.089441 12 H 2.158909 3.428041 3.906758 3.414461 2.164899 13 H 2.162335 3.258986 4.465650 4.827018 4.177850 14 H 3.187689 2.161214 2.931943 4.235495 4.830934 15 S 2.601588 2.601588 3.963711 4.961168 4.961168 16 O 3.611413 3.611413 4.922238 5.949001 5.949001 17 O 3.466519 3.466519 4.712926 5.688501 5.688500 18 H 2.161214 3.187689 4.415601 4.830934 4.235495 19 H 3.258986 2.162335 2.852686 4.177850 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552694 0.000000 8 C 3.756756 2.695533 0.000000 9 H 3.906758 4.618131 2.804022 0.000000 10 H 3.415175 5.370124 4.705327 2.486774 0.000000 11 H 2.158723 4.705327 5.370124 4.312368 2.484902 12 H 1.088414 2.804022 4.618131 4.995154 4.312368 13 H 2.852686 1.109654 3.538519 5.364781 5.897709 14 H 4.415602 3.414385 1.109887 2.944400 5.023825 15 S 3.963711 1.779868 1.779868 4.472527 5.984913 16 O 4.922238 2.641373 2.641373 5.341556 6.954440 17 O 4.712926 2.638760 2.638760 5.148644 6.673296 18 H 2.931943 1.109887 3.414385 5.290603 5.903413 19 H 4.465649 3.538519 1.109654 2.803481 4.937142 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937142 2.803481 0.000000 14 H 5.903414 5.290603 4.389002 0.000000 15 S 5.984913 4.472527 2.428902 2.429021 0.000000 16 O 6.954440 5.341556 3.369289 2.704589 1.446649 17 O 6.673295 5.148644 2.720229 3.463149 1.446151 18 H 5.023825 2.944400 1.750168 3.867947 2.429021 19 H 5.897708 5.364781 4.188333 1.750168 2.428902 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.704589 3.463149 0.000000 19 H 3.369289 2.720229 4.389002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256316 0.6775212 0.6016314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0486741853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000108 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101357032651 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029841 -0.000011408 0.000136824 2 6 0.000029841 0.000011406 0.000136822 3 6 0.000015734 -0.000019303 -0.000037039 4 6 -0.000005740 0.000008641 -0.000222040 5 6 -0.000005740 -0.000008635 -0.000222060 6 6 0.000015736 0.000019304 -0.000037037 7 6 0.000020395 -0.000015449 0.000283757 8 6 0.000020396 0.000015446 0.000283758 9 1 0.000001198 -0.000001731 -0.000003248 10 1 -0.000011029 -0.000003261 -0.000030895 11 1 -0.000011027 0.000003261 -0.000030900 12 1 0.000001199 0.000001731 -0.000003253 13 1 0.000005446 0.000032551 0.000017870 14 1 0.000007297 0.000002515 0.000056470 15 16 -0.000073841 -0.000000009 0.000041387 16 8 0.000380570 0.000000003 -0.000235963 17 8 -0.000433018 0.000000013 -0.000208786 18 1 0.000007295 -0.000002525 0.000056470 19 1 0.000005446 -0.000032550 0.000017862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433018 RMS 0.000115084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039319051 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78309 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740975 -0.709716 -0.123531 2 6 0 0.740978 0.709716 -0.123515 3 6 0 1.944822 1.409136 -0.170410 4 6 0 3.152762 0.697857 -0.213788 5 6 0 3.152760 -0.697864 -0.213804 6 6 0 1.944817 -1.409139 -0.170442 7 6 0 -0.604314 -1.348104 -0.053580 8 6 0 -0.604310 1.348107 -0.053549 9 1 0 1.950289 2.497538 -0.170171 10 1 0 4.095758 1.242455 -0.246256 11 1 0 4.095753 -1.242464 -0.246285 12 1 0 1.950281 -2.497541 -0.170228 13 1 0 -0.664642 -2.086994 0.772163 14 1 0 -0.821479 1.943066 -0.965019 15 16 0 -1.746312 0.000001 0.161267 16 8 0 -2.701454 0.000015 -0.925242 17 8 0 -2.236357 -0.000013 1.521906 18 1 0 -0.821486 -1.943042 -0.965062 19 1 0 -0.664635 2.086979 0.772210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437411 1.393064 0.000000 4 C 2.793944 2.413503 1.402469 0.000000 5 C 2.413503 2.793944 2.429083 1.395721 0.000000 6 C 1.393064 2.437411 2.818274 2.429083 1.402469 7 C 1.490717 2.459537 3.756875 4.281033 3.816293 8 C 2.459537 1.490717 2.552538 3.816293 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414444 10 H 3.883374 3.399033 2.158718 1.089441 2.157576 11 H 3.399033 3.883374 3.415149 2.157576 1.089441 12 H 2.158916 3.427987 3.906681 3.414444 2.164878 13 H 2.162157 3.255701 4.463257 4.827015 4.180236 14 H 3.191648 2.161146 2.927269 4.231960 4.830467 15 S 2.602192 2.602192 3.964863 4.962721 4.962721 16 O 3.605104 3.605104 4.913580 5.938434 5.938434 17 O 3.475003 3.475003 4.725663 5.704583 5.704583 18 H 2.161146 3.191648 4.418260 4.830467 4.231960 19 H 3.255702 2.162157 2.856093 4.180236 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552538 0.000000 8 C 3.756875 2.696210 0.000000 9 H 3.906681 4.618285 2.803706 0.000000 10 H 3.415149 5.370177 4.705203 2.486776 0.000000 11 H 2.158718 4.705203 5.370177 4.312357 2.484919 12 H 1.088416 2.803706 4.618285 4.995079 4.312357 13 H 2.856093 1.109707 3.533463 5.361324 5.897781 14 H 4.418260 3.421941 1.109917 2.936311 5.018635 15 S 3.964863 1.779804 1.779804 4.473522 5.986614 16 O 4.913580 2.641063 2.641063 5.333523 6.943109 17 O 4.725663 2.638762 2.638762 5.160319 6.690725 18 H 2.927269 1.109917 3.421941 5.294652 5.902826 19 H 4.463258 3.533463 1.109707 2.809710 4.940833 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940833 2.809710 0.000000 14 H 5.902826 5.294652 4.391330 0.000000 15 S 5.986614 4.473522 2.428734 2.428855 0.000000 16 O 6.943109 5.333523 3.374225 2.703948 1.446651 17 O 6.690725 5.160320 2.718067 3.458646 1.446196 18 H 5.018635 2.936311 1.750221 3.886108 2.428855 19 H 5.897781 5.361324 4.173973 1.750221 2.428734 16 17 18 19 16 O 0.000000 17 O 2.490954 0.000000 18 H 2.703948 3.458646 0.000000 19 H 3.374225 2.718067 4.391330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259854 0.6771867 0.6013066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0292449827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413630270 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027334 -0.000011611 0.000121976 2 6 0.000027333 0.000011606 0.000121974 3 6 0.000012575 -0.000019087 -0.000033139 4 6 -0.000009436 0.000008565 -0.000198043 5 6 -0.000009437 -0.000008561 -0.000198027 6 6 0.000012573 0.000019088 -0.000033140 7 6 0.000016935 -0.000013847 0.000254161 8 6 0.000016934 0.000013838 0.000254158 9 1 0.000000950 -0.000001714 -0.000002901 10 1 -0.000011345 -0.000003250 -0.000027467 11 1 -0.000011346 0.000003251 -0.000027464 12 1 0.000000949 0.000001714 -0.000002897 13 1 0.000004879 0.000031310 0.000013548 14 1 0.000006971 0.000000235 0.000053076 15 16 -0.000067217 0.000000010 0.000037278 16 8 0.000350075 -0.000000001 -0.000200602 17 8 -0.000380580 -0.000000008 -0.000199119 18 1 0.000006973 -0.000000228 0.000053076 19 1 0.000004880 -0.000031311 0.000013554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380580 RMS 0.000103176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044041404 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02739 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741736 -0.709689 -0.117485 2 6 0 0.741738 0.709689 -0.117469 3 6 0 1.945307 1.409100 -0.172048 4 6 0 3.152927 0.697865 -0.223571 5 6 0 3.152924 -0.697871 -0.223587 6 6 0 1.945302 -1.409103 -0.172080 7 6 0 -0.603008 -1.348407 -0.041061 8 6 0 -0.603004 1.348410 -0.041030 9 1 0 1.950747 2.497505 -0.171895 10 1 0 4.095674 1.242463 -0.262561 11 1 0 4.095670 -1.242471 -0.262588 12 1 0 1.950738 -2.497508 -0.171951 13 1 0 -0.662159 -2.079684 0.791581 14 1 0 -0.819973 1.952078 -0.946835 15 16 0 -1.746748 0.000001 0.161810 16 8 0 -2.690278 0.000015 -0.934796 17 8 0 -2.251287 -0.000013 1.517188 18 1 0 -0.819980 -1.952053 -0.946880 19 1 0 -0.662152 2.079669 0.791628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419378 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413551 1.402446 0.000000 5 C 2.413551 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459663 3.756982 4.281073 3.816221 8 C 2.459663 1.490684 2.552398 3.816221 4.281073 9 H 3.427938 2.158923 1.088419 2.164858 3.414430 10 H 3.883407 3.399086 2.158713 1.089440 2.157590 11 H 3.399086 3.883407 3.415126 2.157590 1.089440 12 H 2.158923 3.427938 3.906611 3.414430 2.164858 13 H 2.161992 3.252369 4.460838 4.827027 4.182683 14 H 3.195584 2.161093 2.922652 4.228486 4.830034 15 S 2.602732 2.602732 3.965890 4.964105 4.964105 16 O 3.598666 3.598666 4.904687 5.927552 5.927552 17 O 3.483386 3.483386 4.738198 5.720385 5.720385 18 H 2.161093 3.195584 4.420919 4.830034 4.228486 19 H 3.252369 2.161992 2.859576 4.182683 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552398 0.000000 8 C 3.756982 2.696818 0.000000 9 H 3.906611 4.618422 2.803424 0.000000 10 H 3.415126 5.370223 4.705090 2.486778 0.000000 11 H 2.158713 4.705090 5.370223 4.312348 2.484934 12 H 1.088419 2.803424 4.618422 4.995013 4.312348 13 H 2.859576 1.109755 3.528254 5.357819 5.897869 14 H 4.420919 3.429388 1.109942 2.928295 5.013519 15 S 3.965890 1.779748 1.779748 4.474410 5.988130 16 O 4.904687 2.640777 2.640777 5.325278 6.931431 17 O 4.738198 2.638774 2.638774 5.171816 6.707844 18 H 2.922652 1.109942 3.429388 5.298688 5.902278 19 H 4.460838 3.528254 1.109755 2.816061 4.944607 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944607 2.816061 0.000000 14 H 5.902278 5.298688 4.393416 0.000000 15 S 5.988130 4.474410 2.428587 2.428705 0.000000 16 O 6.931431 5.325278 3.379171 2.703467 1.446649 17 O 6.707844 5.171816 2.716038 3.454089 1.446240 18 H 5.013519 2.928295 1.750269 3.904131 2.428705 19 H 5.897868 5.357819 4.159353 1.750269 2.428587 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.703467 3.454089 0.000000 19 H 3.379171 2.716038 4.393415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262991 0.6768885 0.6010170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0119132560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463916122 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024960 -0.000011784 0.000107350 2 6 0.000024961 0.000011783 0.000107354 3 6 0.000009791 -0.000018893 -0.000029259 4 6 -0.000012506 0.000008493 -0.000174326 5 6 -0.000012506 -0.000008488 -0.000174342 6 6 0.000009793 0.000018893 -0.000029260 7 6 0.000013558 -0.000012399 0.000224725 8 6 0.000013558 0.000012395 0.000224730 9 1 0.000000731 -0.000001699 -0.000002552 10 1 -0.000011598 -0.000003240 -0.000024080 11 1 -0.000011596 0.000003241 -0.000024082 12 1 0.000000733 0.000001698 -0.000002555 13 1 0.000004324 0.000030011 0.000009294 14 1 0.000006660 -0.000002014 0.000049643 15 16 -0.000061369 -0.000000012 0.000033241 16 8 0.000318788 0.000000005 -0.000166260 17 8 -0.000329264 0.000000013 -0.000188549 18 1 0.000006658 0.000002005 0.000049643 19 1 0.000004323 -0.000030010 0.000009286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329264 RMS 0.000091453 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049883984 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27169 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742474 -0.709666 -0.111446 2 6 0 0.742476 0.709665 -0.111430 3 6 0 1.945715 1.409068 -0.173685 4 6 0 3.152960 0.697872 -0.233341 5 6 0 3.152957 -0.697878 -0.233357 6 6 0 1.945710 -1.409071 -0.173717 7 6 0 -0.601715 -1.348675 -0.028523 8 6 0 -0.601710 1.348678 -0.028493 9 1 0 1.951129 2.497475 -0.173616 10 1 0 4.095415 1.242470 -0.278839 11 1 0 4.095411 -1.242478 -0.278867 12 1 0 1.951120 -2.497478 -0.173673 13 1 0 -0.659696 -2.072247 0.810964 14 1 0 -0.818491 1.961015 -0.928531 15 16 0 -1.747125 0.000001 0.162348 16 8 0 -2.678930 0.000015 -0.944231 17 8 0 -2.266104 -0.000013 1.512308 18 1 0 -0.818498 -1.960992 -0.928575 19 1 0 -0.659688 2.072231 0.811010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419331 0.000000 3 C 2.437354 1.393135 0.000000 4 C 2.794005 2.413593 1.402426 0.000000 5 C 2.413593 2.794005 2.429036 1.395750 0.000000 6 C 1.393135 2.437354 2.818139 2.429036 1.402426 7 C 1.490655 2.459775 3.757076 4.281108 3.816157 8 C 2.459775 1.490655 2.552274 3.816157 4.281108 9 H 3.427895 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158708 1.089440 2.157602 11 H 3.399133 3.883435 3.415106 2.157602 1.089440 12 H 2.158929 3.427895 3.906550 3.414417 2.164841 13 H 2.161839 3.248989 4.458391 4.827056 4.185190 14 H 3.199496 2.161052 2.918094 4.225072 4.829635 15 S 2.603208 2.603208 3.966794 4.965322 4.965322 16 O 3.592100 3.592100 4.895560 5.916359 5.916359 17 O 3.491666 3.491665 4.750527 5.735904 5.735904 18 H 2.161052 3.199496 4.423577 4.829635 4.225072 19 H 3.248990 2.161839 2.863134 4.185190 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552274 0.000000 8 C 3.757076 2.697354 0.000000 9 H 3.906550 4.618543 2.803174 0.000000 10 H 3.415106 5.370263 4.704991 2.486780 0.000000 11 H 2.158708 4.704991 5.370263 4.312339 2.484947 12 H 1.088421 2.803174 4.618543 4.994954 4.312339 13 H 2.863134 1.109800 3.522893 5.354266 5.897974 14 H 4.423577 3.436722 1.109963 2.920356 5.008481 15 S 3.966794 1.779698 1.779698 4.475191 5.989461 16 O 4.895560 2.640513 2.640513 5.316822 6.919407 17 O 4.750527 2.638796 2.638796 5.183131 6.724649 18 H 2.918094 1.109963 3.436722 5.302709 5.901767 19 H 4.458392 3.522894 1.109800 2.822532 4.948463 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948463 2.822533 0.000000 14 H 5.901767 5.302709 4.395254 0.000000 15 S 5.989461 4.475191 2.428460 2.428570 0.000000 16 O 6.919406 5.316822 3.384123 2.703146 1.446644 17 O 6.724649 5.183131 2.714146 3.449480 1.446282 18 H 5.008481 2.920355 1.750312 3.922007 2.428570 19 H 5.897974 5.354266 4.144478 1.750312 2.428460 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.703146 3.449480 0.000000 19 H 3.384123 2.714146 4.395254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265733 0.6766264 0.6007626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9966805351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507953398 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022728 -0.000011966 0.000092934 2 6 0.000022727 0.000011961 0.000092930 3 6 0.000007367 -0.000018721 -0.000025403 4 6 -0.000014948 0.000008415 -0.000150926 5 6 -0.000014947 -0.000008413 -0.000150913 6 6 0.000007365 0.000018722 -0.000025396 7 6 0.000010276 -0.000011131 0.000195440 8 6 0.000010276 0.000011126 0.000195438 9 1 0.000000544 -0.000001686 -0.000002222 10 1 -0.000011784 -0.000003232 -0.000020735 11 1 -0.000011786 0.000003233 -0.000020734 12 1 0.000000542 0.000001686 -0.000002218 13 1 0.000003778 0.000028651 0.000005082 14 1 0.000006350 -0.000004201 0.000046171 15 16 -0.000056197 0.000000013 0.000029199 16 8 0.000286656 -0.000000003 -0.000132956 17 8 -0.000279078 -0.000000009 -0.000176949 18 1 0.000006351 0.000004208 0.000046171 19 1 0.000003779 -0.000028653 0.000005088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286656 RMS 0.000079914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057303452 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51599 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743189 -0.709645 -0.105413 2 6 0 0.743191 0.709645 -0.105397 3 6 0 1.946046 1.409041 -0.175322 4 6 0 3.152861 0.697878 -0.243097 5 6 0 3.152859 -0.697884 -0.243112 6 6 0 1.946041 -1.409044 -0.175354 7 6 0 -0.600434 -1.348907 -0.015969 8 6 0 -0.600429 1.348910 -0.015938 9 1 0 1.951436 2.497450 -0.175338 10 1 0 4.094980 1.242475 -0.295093 11 1 0 4.094976 -1.242483 -0.295120 12 1 0 1.951428 -2.497453 -0.175393 13 1 0 -0.657254 -2.064684 0.830305 14 1 0 -0.817031 1.969876 -0.910108 15 16 0 -1.747444 0.000001 0.162882 16 8 0 -2.667410 0.000016 -0.953548 17 8 0 -2.280807 -0.000013 1.507268 18 1 0 -0.817038 -1.969852 -0.910153 19 1 0 -0.657246 2.064668 0.830352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419290 0.000000 3 C 2.437331 1.393163 0.000000 4 C 2.794029 2.413630 1.402408 0.000000 5 C 2.413630 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437331 2.818085 2.429017 1.402408 7 C 1.490630 2.459871 3.757158 4.281138 3.816102 8 C 2.459871 1.490630 2.552167 3.816102 4.281138 9 H 3.427858 2.158934 1.088422 2.164826 3.414406 10 H 3.883460 3.399174 2.158705 1.089439 2.157612 11 H 3.399174 3.883460 3.415089 2.157612 1.089439 12 H 2.158934 3.427858 3.906498 3.414406 2.164826 13 H 2.161698 3.245565 4.455920 4.827103 4.187759 14 H 3.203381 2.161026 2.913596 4.221720 4.829270 15 S 2.603619 2.603619 3.967574 4.966371 4.966371 16 O 3.585406 3.585405 4.886201 5.904854 5.904854 17 O 3.499839 3.499839 4.762650 5.751138 5.751138 18 H 2.161026 3.203381 4.426231 4.829270 4.221720 19 H 3.245564 2.161698 2.866768 4.187759 4.827102 6 7 8 9 10 6 C 0.000000 7 C 2.552167 0.000000 8 C 3.757158 2.697817 0.000000 9 H 3.906498 4.618648 2.802958 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802958 4.618648 4.994903 4.312332 13 H 2.866768 1.109840 3.517383 5.350668 5.898098 14 H 4.426232 3.443939 1.109980 2.912496 5.003520 15 S 3.967574 1.779655 1.779655 4.475864 5.990609 16 O 4.886201 2.640272 2.640272 5.308157 6.907039 17 O 4.762650 2.638829 2.638829 5.194263 6.741139 18 H 2.913596 1.109980 3.443939 5.306712 5.901294 19 H 4.455920 3.517383 1.109840 2.829123 4.952402 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952402 2.829123 0.000000 14 H 5.901294 5.306712 4.396844 0.000000 15 S 5.990609 4.475864 2.428352 2.428452 0.000000 16 O 6.907039 5.308157 3.389077 2.702987 1.446635 17 O 6.741139 5.194263 2.712392 3.444824 1.446323 18 H 5.003520 2.912496 1.750348 3.939727 2.428452 19 H 5.898097 5.350668 4.129352 1.750348 2.428352 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.702987 3.444824 0.000000 19 H 3.389077 2.712392 4.396844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268086 0.6764005 0.6005433 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9835405768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545797785 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020608 -0.000012092 0.000078669 2 6 0.000020609 0.000012093 0.000078671 3 6 0.000005332 -0.000018573 -0.000021552 4 6 -0.000016797 0.000008369 -0.000127755 5 6 -0.000016798 -0.000008365 -0.000127768 6 6 0.000005335 0.000018573 -0.000021562 7 6 0.000007062 -0.000010010 0.000166286 8 6 0.000007064 0.000010007 0.000166287 9 1 0.000000383 -0.000001674 -0.000001881 10 1 -0.000011907 -0.000003224 -0.000017430 11 1 -0.000011905 0.000003224 -0.000017431 12 1 0.000000384 0.000001674 -0.000001883 13 1 0.000003242 0.000027239 0.000000936 14 1 0.000006057 -0.000006355 0.000042657 15 16 -0.000051811 -0.000000013 0.000025316 16 8 0.000253730 0.000000005 -0.000100598 17 8 -0.000229883 0.000000013 -0.000164549 18 1 0.000006056 0.000006345 0.000042658 19 1 0.000003241 -0.000027237 0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253730 RMS 0.000068585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067090755 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76030 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001423 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697484 -0.732701 -0.667143 2 6 0 0.697515 0.732719 -0.667176 3 6 0 1.846467 1.414249 -0.077440 4 6 0 2.896109 0.725168 0.426607 5 6 0 2.896138 -0.725181 0.426519 6 6 0 1.846491 -1.414249 -0.077533 7 6 0 -0.429276 -1.421951 -1.023362 8 6 0 -0.429202 1.421882 -1.023469 9 1 0 1.828397 2.504128 -0.077641 10 1 0 3.763705 1.231405 0.848690 11 1 0 3.763799 -1.231432 0.848454 12 1 0 1.828483 -2.504129 -0.077882 13 1 0 -0.543748 -2.475933 -0.798001 14 1 0 -1.142140 1.089363 -1.772417 15 16 0 -1.775550 0.000138 0.359234 16 8 0 -3.084111 -0.000070 -0.202692 17 8 0 -1.377706 -0.000143 1.724296 18 1 0 -1.142272 -1.089526 -1.772273 19 1 0 -0.543674 2.475873 -0.798181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465421 0.000000 3 C 2.505456 1.460261 0.000000 4 C 2.855805 2.455653 1.353012 0.000000 5 C 2.455653 2.855799 2.435764 1.450349 0.000000 6 C 1.460262 2.505454 2.828498 2.435767 1.353012 7 C 1.368044 2.457464 3.757367 4.215532 3.694052 8 C 2.457360 1.367984 2.464488 3.694025 4.215475 9 H 3.479014 2.182735 1.090029 2.135175 3.438413 10 H 3.944258 3.456596 2.137042 1.089565 2.181543 11 H 3.456595 3.944252 3.396037 2.181542 1.089566 12 H 2.182737 3.479015 3.918420 3.438415 2.135173 13 H 2.143978 3.442862 4.622322 4.855855 4.049371 14 H 2.815274 2.175565 3.451126 4.612569 4.943236 15 S 2.776041 2.776012 3.912723 4.728066 4.728138 16 O 3.879810 3.879874 5.130944 6.056816 6.056820 17 O 3.249929 3.250041 3.955004 4.524994 4.525003 18 H 2.175624 2.815428 4.251342 4.943350 4.612612 19 H 3.442760 2.143898 2.712801 4.049342 4.855815 6 7 8 9 10 6 C 0.000000 7 C 2.464502 0.000000 8 C 3.757288 2.843833 0.000000 9 H 3.918419 4.626615 2.676303 0.000000 10 H 3.396039 5.303392 4.595838 2.494660 0.000000 11 H 2.137041 4.595854 5.303341 4.307881 2.462837 12 H 1.090029 2.676288 4.626537 5.008257 4.307881 13 H 2.712839 1.083869 3.906011 5.563003 5.916933 14 H 4.251190 2.715871 1.086173 3.701069 5.563963 15 S 3.912856 2.397158 2.397056 4.410131 5.695518 16 O 5.130927 3.121441 3.121565 5.515376 7.036655 17 O 3.954963 3.235843 3.236052 4.449432 5.358871 18 H 3.451130 1.086157 2.715943 4.960947 6.027004 19 H 4.622259 3.905999 1.083862 2.479253 4.776441 11 12 13 14 15 11 H 0.000000 12 H 2.494655 0.000000 13 H 4.776459 2.479284 0.000000 14 H 6.026880 4.960769 3.744182 0.000000 15 S 5.695655 4.410384 2.997909 2.476197 0.000000 16 O 7.036692 5.515385 3.596906 2.724362 1.424111 17 O 5.358941 4.449432 3.631391 3.670084 1.421856 18 H 5.563980 3.701006 1.797098 2.178889 2.476234 19 H 5.916911 5.562947 4.951807 1.797139 2.997731 16 17 18 19 16 O 0.000000 17 O 2.573927 0.000000 18 H 2.724195 3.669902 0.000000 19 H 3.597044 3.631688 3.744229 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899747 0.6992094 0.6531319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4158290886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= -0.014223 -0.000003 -0.026971 Rot= 0.999997 0.000001 0.002400 -0.000001 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376905651336E-02 A.U. after 21 cycles NFock= 20 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149884 -0.000160740 -0.000154412 2 6 0.000193203 0.000111396 -0.000132839 3 6 -0.000006629 0.000136309 0.000082972 4 6 0.000056933 -0.000022840 0.000117702 5 6 0.000058495 0.000023016 0.000116833 6 6 -0.000007272 -0.000135599 0.000081365 7 6 0.001486439 -0.001526712 -0.002346712 8 6 0.001435211 0.001567729 -0.002368781 9 1 0.000015750 0.000010535 0.000023697 10 1 0.000000996 -0.000008770 0.000012016 11 1 0.000000223 0.000008809 0.000013700 12 1 0.000014371 -0.000010481 0.000025785 13 1 0.000261421 -0.000143862 -0.000380026 14 1 0.000087989 0.000107356 0.000234420 15 16 -0.003906547 -0.000014186 0.004239991 16 8 -0.000431860 0.000003948 -0.000398116 17 8 0.000249286 0.000004593 0.000981789 18 1 0.000087302 -0.000102282 0.000232677 19 1 0.000254803 0.000151780 -0.000382060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239991 RMS 0.000987888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004477 at pt 19 Maximum DWI gradient std dev = 0.057224285 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696182 -0.734877 -0.668725 2 6 0 0.696200 0.734866 -0.668741 3 6 0 1.847468 1.414790 -0.076414 4 6 0 2.895927 0.725950 0.427062 5 6 0 2.895956 -0.725965 0.426986 6 6 0 1.847501 -1.414803 -0.076499 7 6 0 -0.417785 -1.430208 -1.036400 8 6 0 -0.417735 1.430198 -1.036518 9 1 0 1.829283 2.504763 -0.076270 10 1 0 3.763955 1.231062 0.849634 11 1 0 3.764027 -1.231085 0.849463 12 1 0 1.829356 -2.504777 -0.076443 13 1 0 -0.527293 -2.486698 -0.821230 14 1 0 -1.147504 1.088703 -1.764249 15 16 0 -1.784051 0.000108 0.368495 16 8 0 -3.086140 -0.000051 -0.204382 17 8 0 -1.376718 -0.000120 1.728769 18 1 0 -1.147604 -1.088763 -1.764102 19 1 0 -0.527251 2.486699 -0.821415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469744 0.000000 3 C 2.509454 1.462383 0.000000 4 C 2.858958 2.457572 1.351760 0.000000 5 C 2.457574 2.858946 2.436302 1.451914 0.000000 6 C 1.462383 2.509446 2.829592 2.436307 1.351760 7 C 1.363669 2.462455 3.761244 4.215617 3.690303 8 C 2.462445 1.363671 2.460322 3.690310 4.215618 9 H 3.482843 2.183445 1.090125 2.134303 3.439282 10 H 3.947349 3.458727 2.136409 1.089578 2.182203 11 H 3.458727 3.947337 3.395747 2.182202 1.089578 12 H 2.183444 3.482837 3.919609 3.439286 2.134303 13 H 2.142201 3.449444 4.627726 4.857753 4.046833 14 H 2.815102 2.173611 3.453256 4.613325 4.944098 15 S 2.787039 2.787001 3.922652 4.736293 4.736356 16 O 3.880921 3.880958 5.134067 6.058954 6.058965 17 O 3.253424 3.253498 3.956771 4.525165 4.525178 18 H 2.173621 2.815147 4.252825 4.944140 4.613335 19 H 3.449443 2.142209 2.709854 4.046860 4.857783 6 7 8 9 10 6 C 0.000000 7 C 2.460318 0.000000 8 C 3.761244 2.860406 0.000000 9 H 3.919608 4.631972 2.669430 0.000000 10 H 3.395751 5.303436 4.591706 2.494508 0.000000 11 H 2.136407 4.591698 5.303441 4.307758 2.462147 12 H 1.090126 2.669431 4.631975 5.009541 4.307759 13 H 2.709839 1.083725 3.924337 5.569838 5.918474 14 H 4.252775 2.721612 1.085713 3.703479 5.565526 15 S 3.922774 2.426153 2.426115 4.418970 5.703255 16 O 5.134071 3.139701 3.139816 5.518323 7.039204 17 O 3.956755 3.257433 3.257648 4.450961 5.358657 18 H 3.453252 1.085711 2.721626 4.962263 6.027986 19 H 4.627749 3.924330 1.083724 2.471602 4.773204 11 12 13 14 15 11 H 0.000000 12 H 2.494503 0.000000 13 H 4.773176 2.471605 0.000000 14 H 6.027939 4.962207 3.749326 0.000000 15 S 5.703362 4.419178 3.029701 2.477666 0.000000 16 O 7.039235 5.518345 3.620996 2.716042 1.422541 17 O 5.358705 4.450956 3.661569 3.665959 1.419953 18 H 5.565527 3.703455 1.796667 2.177467 2.477634 19 H 5.918515 5.569867 4.973397 1.796675 3.029615 16 17 18 19 16 O 0.000000 17 O 2.580542 0.000000 18 H 2.715869 3.665758 0.000000 19 H 3.621128 3.661871 3.749323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745743 0.6971788 0.6516504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1075262546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000256 0.000002 -0.000270 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318232237623E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.15D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051707 -0.000357476 -0.000336086 2 6 -0.000054489 0.000359323 -0.000336792 3 6 0.000141305 0.000159951 0.000195159 4 6 0.000024104 0.000083656 0.000163790 5 6 0.000024087 -0.000084128 0.000165808 6 6 0.000141898 -0.000160568 0.000196307 7 6 0.002753115 -0.002280851 -0.003675969 8 6 0.002755068 0.002281715 -0.003674788 9 1 0.000020894 0.000013885 0.000035684 10 1 0.000002428 -0.000010709 0.000024661 11 1 0.000002360 0.000010746 0.000025065 12 1 0.000020851 -0.000013913 0.000035854 13 1 0.000407539 -0.000216479 -0.000587634 14 1 0.000011305 0.000081919 0.000244927 15 16 -0.006245246 -0.000007466 0.006821673 16 8 -0.000712601 0.000002405 -0.000606047 17 8 0.000339570 0.000002911 0.001650816 18 1 0.000011594 -0.000081584 0.000244913 19 1 0.000407925 0.000216660 -0.000587340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821673 RMS 0.001588508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030257317 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695218 -0.736695 -0.670225 2 6 0 0.695233 0.736686 -0.670240 3 6 0 1.848388 1.415237 -0.075529 4 6 0 2.895824 0.726576 0.427597 5 6 0 2.895854 -0.726593 0.427527 6 6 0 1.848421 -1.415251 -0.075610 7 6 0 -0.406632 -1.438109 -1.049614 8 6 0 -0.406581 1.438102 -1.049729 9 1 0 1.830085 2.505288 -0.074816 10 1 0 3.764091 1.230747 0.850816 11 1 0 3.764161 -1.230769 0.850658 12 1 0 1.830156 -2.505303 -0.074983 13 1 0 -0.509878 -2.497326 -0.845792 14 1 0 -1.151561 1.088986 -1.757579 15 16 0 -1.792628 0.000100 0.377900 16 8 0 -3.088160 -0.000046 -0.206012 17 8 0 -1.375870 -0.000114 1.733455 18 1 0 -1.151654 -1.089033 -1.757436 19 1 0 -0.509829 2.497330 -0.845968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512822 1.464199 0.000000 4 C 2.861651 2.459258 1.350745 0.000000 5 C 2.459259 2.861644 2.436736 1.453169 0.000000 6 C 1.464200 2.512819 2.830487 2.436738 1.350745 7 C 1.360144 2.467340 3.765042 4.215950 3.687087 8 C 2.467332 1.360144 2.456517 3.687092 4.215953 9 H 3.486099 2.184118 1.090205 2.133550 3.439951 10 H 3.949984 3.460578 2.135900 1.089582 2.182702 11 H 3.460578 3.949978 3.395490 2.182702 1.089583 12 H 2.184118 3.486097 3.920582 3.439953 2.133550 13 H 2.140771 3.455712 4.632804 4.859411 4.044236 14 H 2.815323 2.171881 3.454769 4.613856 4.944955 15 S 2.798359 2.798323 3.932583 4.744663 4.744724 16 O 3.882280 3.882313 5.137078 6.061148 6.061160 17 O 3.257243 3.257314 3.958722 4.525562 4.525576 18 H 2.171891 2.815357 4.254461 4.944986 4.613865 19 H 3.455712 2.140776 2.706601 4.044257 4.859438 6 7 8 9 10 6 C 0.000000 7 C 2.456516 0.000000 8 C 3.765045 2.876211 0.000000 9 H 3.920581 4.637188 2.663084 0.000000 10 H 3.395491 5.303712 4.587982 2.494319 0.000000 11 H 2.135899 4.587977 5.303719 4.307583 2.461516 12 H 1.090205 2.663087 4.637194 5.010591 4.307584 13 H 2.706592 1.083580 3.942062 5.576377 5.919782 14 H 4.254422 2.728065 1.085324 3.705107 5.566638 15 S 3.932700 2.455041 2.455015 4.427750 5.710978 16 O 5.137085 3.157575 3.157688 5.521146 7.041668 17 O 3.958710 3.279134 3.279344 4.452531 5.358477 18 H 3.454766 1.085322 2.728075 4.963983 6.029006 19 H 4.632826 3.942055 1.083579 2.463724 4.769664 11 12 13 14 15 11 H 0.000000 12 H 2.494318 0.000000 13 H 4.769645 2.463731 0.000000 14 H 6.028970 4.963937 3.755629 0.000000 15 S 5.711081 4.427947 3.062681 2.481312 0.000000 16 O 7.041700 5.521170 3.645994 2.709938 1.421041 17 O 5.358522 4.452530 3.693038 3.663846 1.418174 18 H 5.566640 3.705086 1.796180 2.178019 2.481274 19 H 5.919818 5.576404 4.994657 1.796187 3.062611 16 17 18 19 16 O 0.000000 17 O 2.587175 0.000000 18 H 2.709772 3.663651 0.000000 19 H 3.646125 3.693329 3.755624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593524 0.6950705 0.6501792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7956226683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238200341721E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080509 -0.000411527 -0.000429129 2 6 -0.000081119 0.000411756 -0.000428978 3 6 0.000208532 0.000147359 0.000220993 4 6 0.000027753 0.000103732 0.000216518 5 6 0.000027543 -0.000103957 0.000217989 6 6 0.000208507 -0.000147504 0.000221970 7 6 0.003401391 -0.002599215 -0.004500238 8 6 0.003401615 0.002600428 -0.004499753 9 1 0.000023015 0.000012958 0.000043004 10 1 0.000000809 -0.000010506 0.000036388 11 1 0.000000723 0.000010519 0.000036686 12 1 0.000022954 -0.000012969 0.000043155 13 1 0.000514392 -0.000252828 -0.000739546 14 1 0.000007624 0.000089697 0.000217915 15 16 -0.007667633 -0.000005384 0.008433242 16 8 -0.000876231 0.000001777 -0.000695928 17 8 0.000338375 0.000002134 0.002127249 18 1 0.000007729 -0.000089396 0.000217818 19 1 0.000514530 0.000252925 -0.000739355 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433242 RMS 0.001946200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016388782 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73271 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694588 -0.738197 -0.671680 2 6 0 0.694601 0.738189 -0.671696 3 6 0 1.849253 1.415573 -0.074781 4 6 0 2.895802 0.727065 0.428229 5 6 0 2.895830 -0.727081 0.428162 6 6 0 1.849286 -1.415587 -0.074860 7 6 0 -0.395792 -1.445502 -1.063032 8 6 0 -0.395740 1.445498 -1.063145 9 1 0 1.830826 2.505686 -0.073345 10 1 0 3.764124 1.230478 0.852227 11 1 0 3.764190 -1.230499 0.852078 12 1 0 1.830895 -2.505700 -0.073507 13 1 0 -0.491684 -2.507589 -0.871644 14 1 0 -1.154210 1.089994 -1.752639 15 16 0 -1.801270 0.000095 0.387452 16 8 0 -3.090180 -0.000043 -0.207526 17 8 0 -1.375216 -0.000110 1.738390 18 1 0 -1.154300 -1.090032 -1.752499 19 1 0 -0.491631 2.507594 -0.871813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476387 0.000000 3 C 2.515605 1.465735 0.000000 4 C 2.863937 2.460740 1.349936 0.000000 5 C 2.460741 2.863933 2.437056 1.454146 0.000000 6 C 1.465735 2.515603 2.831160 2.437057 1.349935 7 C 1.357337 2.471965 3.768636 4.216455 3.684367 8 C 2.471960 1.357337 2.453111 3.684371 4.216460 9 H 3.488814 2.184737 1.090269 2.132895 3.440425 10 H 3.952218 3.462175 2.135494 1.089579 2.183072 11 H 3.462176 3.952214 3.395254 2.183072 1.089580 12 H 2.184736 3.488812 3.921317 3.440427 2.132896 13 H 2.139620 3.461550 4.637475 4.860835 4.041653 14 H 2.815814 2.170325 3.455720 4.614163 4.945754 15 S 2.810007 2.809973 3.942532 4.753170 4.753229 16 O 3.883913 3.883942 5.139999 6.063402 6.063415 17 O 3.261487 3.261555 3.960927 4.526245 4.526258 18 H 2.170333 2.815842 4.256070 4.945780 4.614171 19 H 3.461550 2.139623 2.703241 4.041670 4.860860 6 7 8 9 10 6 C 0.000000 7 C 2.453111 0.000000 8 C 3.768641 2.891001 0.000000 9 H 3.921316 4.642111 2.657310 0.000000 10 H 3.395255 5.304148 4.584687 2.494089 0.000000 11 H 2.135493 4.584684 5.304155 4.307364 2.460977 12 H 1.090269 2.657313 4.642118 5.011386 4.307364 13 H 2.703234 1.083445 3.958885 5.582495 5.920876 14 H 4.256039 2.734867 1.084925 3.706029 5.567322 15 S 3.942644 2.483752 2.483734 4.436489 5.718694 16 O 5.140009 3.175054 3.175166 5.523855 7.044057 17 O 3.960916 3.300968 3.301174 4.454222 5.358399 18 H 3.455718 1.084924 2.734874 4.965856 6.029947 19 H 4.637497 3.958879 1.083444 2.455883 4.766004 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.765988 2.455891 0.000000 14 H 6.029918 4.965819 3.762671 0.000000 15 S 5.718792 4.436678 3.096581 2.487278 0.000000 16 O 7.044088 5.523881 3.671651 2.706202 1.419609 17 O 5.358442 4.454222 3.725634 3.663939 1.416529 18 H 5.567325 3.706011 1.795670 2.180026 2.487235 19 H 5.920909 5.582521 5.015183 1.795676 3.096523 16 17 18 19 16 O 0.000000 17 O 2.593779 0.000000 18 H 2.706039 3.663746 0.000000 19 H 3.671781 3.725917 3.762666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443423 0.6928757 0.6487246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4809563784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000342 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146412727241E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048347 -0.000396800 -0.000487215 2 6 -0.000048730 0.000397030 -0.000487082 3 6 0.000241619 0.000114061 0.000211466 4 6 0.000040055 0.000096453 0.000264126 5 6 0.000039759 -0.000096565 0.000265309 6 6 0.000241417 -0.000114074 0.000212327 7 6 0.003696279 -0.002620028 -0.004949041 8 6 0.003696541 0.002620660 -0.004948472 9 1 0.000022690 0.000010067 0.000046165 10 1 -0.000001715 -0.000009264 0.000046597 11 1 -0.000001799 0.000009269 0.000046834 12 1 0.000022627 -0.000010067 0.000046301 13 1 0.000577023 -0.000255058 -0.000832313 14 1 0.000020929 0.000096590 0.000166495 15 16 -0.008399248 -0.000003895 0.009314119 16 8 -0.000956205 0.000001330 -0.000690499 17 8 0.000258980 0.000001581 0.002440580 18 1 0.000021004 -0.000096390 0.000166439 19 1 0.000577121 0.000255102 -0.000832138 ------------------------------------------------------------------- Cartesian Forces: Max 0.009314119 RMS 0.002128378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011098542 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97697 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694260 -0.739433 -0.673155 2 6 0 0.694273 0.739426 -0.673170 3 6 0 1.850084 1.415802 -0.074150 4 6 0 2.895843 0.727445 0.428962 5 6 0 2.895870 -0.727462 0.428898 6 6 0 1.850116 -1.415816 -0.074227 7 6 0 -0.385201 -1.452313 -1.076657 8 6 0 -0.385148 1.452310 -1.076769 9 1 0 1.831509 2.505963 -0.071885 10 1 0 3.764058 1.230257 0.853868 11 1 0 3.764122 -1.230278 0.853726 12 1 0 1.831576 -2.505977 -0.072043 13 1 0 -0.472982 -2.517269 -0.898499 14 1 0 -1.155598 1.091441 -1.749370 15 16 0 -1.809950 0.000092 0.397134 16 8 0 -3.092195 -0.000040 -0.208880 17 8 0 -1.374816 -0.000107 1.743576 18 1 0 -1.155686 -1.091474 -1.749232 19 1 0 -0.472926 2.517274 -0.898663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478859 0.000000 3 C 2.517891 1.467041 0.000000 4 C 2.865896 2.462061 1.349284 0.000000 5 C 2.462062 2.865893 2.437274 1.454908 0.000000 6 C 1.467041 2.517890 2.831617 2.437275 1.349284 7 C 1.355082 2.476244 3.771949 4.217046 3.682055 8 C 2.476240 1.355082 2.450070 3.682059 4.217051 9 H 3.491054 2.185292 1.090322 2.132317 3.440739 10 H 3.954129 3.463574 2.135168 1.089570 2.183349 11 H 3.463574 3.954127 3.395031 2.183349 1.089570 12 H 2.185292 3.491053 3.921823 3.440740 2.132318 13 H 2.138675 3.466889 4.641684 4.862026 4.039128 14 H 2.816437 2.168904 3.456254 4.614303 4.946479 15 S 2.821965 2.821932 3.952493 4.761780 4.761837 16 O 3.885807 3.885836 5.142848 6.065697 6.065710 17 O 3.266231 3.266297 3.963447 4.527259 4.527271 18 H 2.168911 2.816461 4.257580 4.946502 4.614310 19 H 3.466890 2.138679 2.699896 4.039143 4.862049 6 7 8 9 10 6 C 0.000000 7 C 2.450069 0.000000 8 C 3.771955 2.904623 0.000000 9 H 3.921823 4.646646 2.652083 0.000000 10 H 3.395031 5.304664 4.581766 2.493831 0.000000 11 H 2.135167 4.581764 5.304671 4.307115 2.460535 12 H 1.090322 2.652086 4.646653 5.011940 4.307116 13 H 2.699890 1.083318 3.974551 5.588097 5.921761 14 H 4.257553 2.741667 1.084532 3.706431 5.567687 15 S 3.952602 2.512260 2.512248 4.445177 5.726385 16 O 5.142859 3.192171 3.192281 5.526453 7.046366 17 O 3.963436 3.322943 3.323146 4.456098 5.358489 18 H 3.456253 1.084531 2.741673 4.967733 6.030792 19 H 4.641704 3.974544 1.083317 2.448287 4.762333 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762319 2.448294 0.000000 14 H 6.030765 4.967701 3.769978 0.000000 15 S 5.726480 4.445360 3.131015 2.495336 0.000000 16 O 7.046397 5.526479 3.697607 2.704598 1.418240 17 O 5.358530 4.456098 3.758985 3.666088 1.415007 18 H 5.567689 3.706415 1.795194 2.182916 2.495288 19 H 5.921790 5.588120 5.034543 1.795200 3.130964 16 17 18 19 16 O 0.000000 17 O 2.600283 0.000000 18 H 2.704437 3.665897 0.000000 19 H 3.697735 3.759261 3.769973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295796 0.6905969 0.6472928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1652964011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.495260401863E-03 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017200 -0.000349907 -0.000533147 2 6 0.000016953 0.000350079 -0.000532995 3 6 0.000255351 0.000074823 0.000185805 4 6 0.000053316 0.000078832 0.000306228 5 6 0.000052997 -0.000078877 0.000307220 6 6 0.000255089 -0.000074783 0.000186579 7 6 0.003761847 -0.002450932 -0.005136473 8 6 0.003762080 0.002451251 -0.005135885 9 1 0.000021184 0.000006575 0.000046231 10 1 -0.000004489 -0.000007576 0.000055044 11 1 -0.000004567 0.000007579 0.000055244 12 1 0.000021124 -0.000006571 0.000046359 13 1 0.000601818 -0.000234592 -0.000875798 14 1 0.000042344 0.000097532 0.000107396 15 16 -0.008639836 -0.000002800 0.009671869 16 8 -0.000979437 0.000000989 -0.000616617 17 8 0.000122739 0.000001164 0.002631215 18 1 0.000042397 -0.000097395 0.000107362 19 1 0.000601890 0.000234608 -0.000875637 ------------------------------------------------------------------- Cartesian Forces: Max 0.009671869 RMS 0.002189317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008587534 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22124 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694231 -0.740445 -0.674713 2 6 0 0.694243 0.740438 -0.674728 3 6 0 1.850900 1.415933 -0.073620 4 6 0 2.895933 0.727742 0.429806 5 6 0 2.895960 -0.727759 0.429745 6 6 0 1.850931 -1.415947 -0.073695 7 6 0 -0.374814 -1.458477 -1.090499 8 6 0 -0.374761 1.458475 -1.090610 9 1 0 1.832142 2.506132 -0.070455 10 1 0 3.763897 1.230082 0.855748 11 1 0 3.763958 -1.230103 0.855611 12 1 0 1.832208 -2.506146 -0.070609 13 1 0 -0.454047 -2.526187 -0.926084 14 1 0 -1.155826 1.093058 -1.747720 15 16 0 -1.818647 0.000089 0.406936 16 8 0 -3.094207 -0.000039 -0.210029 17 8 0 -1.374736 -0.000105 1.749023 18 1 0 -1.155913 -1.093087 -1.747583 19 1 0 -0.453989 2.526192 -0.926243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480883 0.000000 3 C 2.519755 1.468155 0.000000 4 C 2.867583 2.463249 1.348755 0.000000 5 C 2.463250 2.867581 2.437405 1.455501 0.000000 6 C 1.468155 2.519755 2.831880 2.437406 1.348755 7 C 1.353257 2.480116 3.774928 4.217662 3.680089 8 C 2.480114 1.353257 2.447375 3.680092 4.217667 9 H 3.492883 2.185780 1.090364 2.131803 3.440924 10 H 3.955773 3.464806 2.134906 1.089556 2.183560 11 H 3.464806 3.955771 3.394816 2.183560 1.089556 12 H 2.185780 3.492883 3.922125 3.440925 2.131803 13 H 2.137897 3.471684 4.645405 4.863009 4.036727 14 H 2.817053 2.167582 3.456481 4.614307 4.947090 15 S 2.834239 2.834207 3.962464 4.770458 4.770514 16 O 3.887981 3.888008 5.145645 6.068017 6.068030 17 O 3.271579 3.271643 3.966349 4.528655 4.528667 18 H 2.167588 2.817075 4.258903 4.947111 4.614315 19 H 3.471685 2.137900 2.696693 4.036741 4.863030 6 7 8 9 10 6 C 0.000000 7 C 2.447374 0.000000 8 C 3.774933 2.916952 0.000000 9 H 3.922125 4.650728 2.647399 0.000000 10 H 3.394816 5.305201 4.579187 2.493557 0.000000 11 H 2.134906 4.579185 5.305207 4.306851 2.460186 12 H 1.090365 2.647401 4.650735 5.012278 4.306851 13 H 2.696687 1.083196 3.988845 5.593120 5.922460 14 H 4.258879 2.748136 1.084152 3.706474 5.567809 15 S 3.962570 2.540547 2.540539 4.453809 5.734031 16 O 5.145655 3.208952 3.209061 5.528950 7.048593 17 O 3.966338 3.345083 3.345284 4.458228 5.358811 18 H 3.456479 1.084152 2.748141 4.969468 6.031499 19 H 4.645423 3.988839 1.083196 2.441142 4.758776 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 4.758764 2.441147 0.000000 14 H 6.031475 4.969439 3.777104 0.000000 15 S 5.734123 4.453988 3.165619 2.505285 0.000000 16 O 7.048622 5.528976 3.723521 2.704936 1.416933 17 O 5.358849 4.458228 3.792750 3.670170 1.413597 18 H 5.567812 3.706460 1.794785 2.186145 2.505235 19 H 5.922486 5.593142 5.052379 1.794790 3.165573 16 17 18 19 16 O 0.000000 17 O 2.606619 0.000000 18 H 2.704776 3.669980 0.000000 19 H 3.723648 3.793020 3.777099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150808 0.6882338 0.6458874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8497554605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.479147413216E-03 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-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 0.000099601 -0.000293331 -0.000579478 2 6 0.000099432 0.000293453 -0.000579318 3 6 0.000259256 0.000038683 0.000154539 4 6 0.000063042 0.000059836 0.000342897 5 6 0.000062730 -0.000059839 0.000343752 6 6 0.000258984 -0.000038626 0.000155245 7 6 0.003681558 -0.002168707 -0.005140465 8 6 0.003681755 0.002168834 -0.005139866 9 1 0.000019215 0.000003316 0.000044216 10 1 -0.000007252 -0.000005829 0.000061918 11 1 -0.000007323 0.000005832 0.000062089 12 1 0.000019160 -0.000003311 0.000044336 13 1 0.000596230 -0.000200425 -0.000879777 14 1 0.000065078 0.000090589 0.000048701 15 16 -0.008535102 -0.000001971 0.009658236 16 8 -0.000965861 0.000000722 -0.000496417 17 8 -0.000051901 0.000000841 0.002730343 18 1 0.000065113 -0.000090491 0.000048679 19 1 0.000596286 0.000200424 -0.000879630 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658236 RMS 0.002167568 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= -0.0001847315 Current lowest Hessian eigenvalue = 0.0000547295 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007308400 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46551 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694512 -0.741269 -0.676424 2 6 0 0.694523 0.741262 -0.676438 3 6 0 1.851715 1.415984 -0.073178 4 6 0 2.896060 0.727973 0.430774 5 6 0 2.896086 -0.727990 0.430715 6 6 0 1.851746 -1.415998 -0.073251 7 6 0 -0.364602 -1.463942 -1.104566 8 6 0 -0.364548 1.463940 -1.104675 9 1 0 1.832735 2.506211 -0.069068 10 1 0 3.763636 1.229950 0.857884 11 1 0 3.763695 -1.229971 0.857753 12 1 0 1.832798 -2.506225 -0.069218 13 1 0 -0.435155 -2.534198 -0.954131 14 1 0 -1.154975 1.094594 -1.747647 15 16 0 -1.827336 0.000088 0.416845 16 8 0 -3.096219 -0.000037 -0.210927 17 8 0 -1.375044 -0.000104 1.754749 18 1 0 -1.155061 -1.094620 -1.747510 19 1 0 -0.435096 2.534202 -0.954286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482532 0.000000 3 C 2.521263 1.469104 0.000000 4 C 2.869037 2.464317 1.348326 0.000000 5 C 2.464318 2.869036 2.437467 1.455963 0.000000 6 C 1.469104 2.521263 2.831982 2.437467 1.348326 7 C 1.351770 2.483539 3.777539 4.218255 3.678423 8 C 2.483537 1.351770 2.445017 3.678425 4.218259 9 H 3.494361 2.186199 1.090399 2.131345 3.441010 10 H 3.957187 3.465892 2.134696 1.089537 2.183723 11 H 3.465893 3.957186 3.394610 2.183724 1.089538 12 H 2.186199 3.494361 3.922257 3.441011 2.131345 13 H 2.137255 3.475907 4.648634 4.863817 4.034520 14 H 2.817537 2.166328 3.456490 4.614197 4.947542 15 S 2.846851 2.846820 3.972443 4.779171 4.779226 16 O 3.890469 3.890495 5.148412 6.070353 6.070365 17 O 3.277650 3.277713 3.969710 4.530489 4.530500 18 H 2.166334 2.817556 4.259956 4.947560 4.614204 19 H 3.475908 2.137258 2.693746 4.034532 4.863835 6 7 8 9 10 6 C 0.000000 7 C 2.445016 0.000000 8 C 3.777543 2.927882 0.000000 9 H 3.922257 4.654316 2.643267 0.000000 10 H 3.394610 5.305715 4.576930 2.493283 0.000000 11 H 2.134695 4.576928 5.305721 4.306583 2.459922 12 H 1.090399 2.643268 4.654322 5.012436 4.306583 13 H 2.693740 1.083077 4.001594 5.597533 5.923011 14 H 4.259935 2.753970 1.083791 3.706305 5.567750 15 S 3.972548 2.568592 2.568586 4.462385 5.741606 16 O 5.148423 3.225421 3.225530 5.531364 7.050733 17 O 3.969699 3.367417 3.367615 4.460691 5.359424 18 H 3.456489 1.083791 2.753975 4.970923 6.032022 19 H 4.648650 4.001589 1.083076 2.434635 4.755458 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755446 2.434639 0.000000 14 H 6.032000 4.970897 3.783641 0.000000 15 S 5.741696 4.462560 3.200054 2.516950 0.000000 16 O 7.050761 5.531390 3.749078 2.707056 1.415684 17 O 5.359460 4.460689 3.826624 3.676081 1.412288 18 H 5.567754 3.706292 1.794464 2.189215 2.516897 19 H 5.923034 5.597553 5.068400 1.794469 3.200011 16 17 18 19 16 O 0.000000 17 O 2.612724 0.000000 18 H 2.706897 3.675892 0.000000 19 H 3.749204 3.826889 3.783637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008504 0.6857851 0.6445103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5349908921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142856308764E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190290 -0.000238173 -0.000631337 2 6 0.000190170 0.000238253 -0.000631177 3 6 0.000258680 0.000010526 0.000122222 4 6 0.000067181 0.000043153 0.000374714 5 6 0.000066891 -0.000043130 0.000375462 6 6 0.000258422 -0.000010466 0.000122868 7 6 0.003509010 -0.001828194 -0.005015949 8 6 0.003509169 0.001828201 -0.005015349 9 1 0.000017184 0.000000727 0.000040909 10 1 -0.000009956 -0.000004271 0.000067591 11 1 -0.000010022 0.000004275 0.000067742 12 1 0.000017135 -0.000000724 0.000041023 13 1 0.000567716 -0.000159842 -0.000853628 14 1 0.000085800 0.000076542 -0.000005261 15 16 -0.008191996 -0.000001332 0.009384277 16 8 -0.000930081 0.000000506 -0.000347801 17 8 -0.000249174 0.000000587 0.002762467 18 1 0.000085821 -0.000076468 -0.000005277 19 1 0.000567760 0.000159831 -0.000853498 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384277 RMS 0.002090546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532518 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70977 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695129 -0.741936 -0.678361 2 6 0 0.695141 0.741929 -0.678375 3 6 0 1.852549 1.415974 -0.072819 4 6 0 2.896206 0.728154 0.431883 5 6 0 2.896231 -0.728171 0.431826 6 6 0 1.852578 -1.415988 -0.072890 7 6 0 -0.354546 -1.468662 -1.118859 8 6 0 -0.354492 1.468660 -1.118965 9 1 0 1.833296 2.506219 -0.067733 10 1 0 3.763265 1.229855 0.860310 11 1 0 3.763322 -1.229876 0.860184 12 1 0 1.833358 -2.506234 -0.067879 13 1 0 -0.416571 -2.541192 -0.982381 14 1 0 -1.153105 1.095825 -1.749113 15 16 0 -1.835990 0.000086 0.426847 16 8 0 -3.098239 -0.000036 -0.211529 17 8 0 -1.375810 -0.000103 1.760773 18 1 0 -1.153191 -1.095848 -1.748977 19 1 0 -0.416510 2.541195 -0.982531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522475 1.469908 0.000000 4 C 2.870287 2.465269 1.347977 0.000000 5 C 2.465270 2.870285 2.437477 1.456324 0.000000 6 C 1.469908 2.522475 2.831962 2.437477 1.347976 7 C 1.350550 2.486480 3.779761 4.218790 3.677023 8 C 2.486478 1.350550 2.442996 3.677025 4.218793 9 H 3.495541 2.186550 1.090427 2.130941 3.441027 10 H 3.958400 3.466845 2.134527 1.089516 2.183852 11 H 3.466845 3.958398 3.394418 2.183852 1.089516 12 H 2.186550 3.495541 3.922258 3.441027 2.130941 13 H 2.136733 3.479542 4.651384 4.864489 4.032578 14 H 2.817773 2.165117 3.456358 4.613983 4.947784 15 S 2.859833 2.859802 3.982426 4.787879 4.787932 16 O 3.893326 3.893351 5.151177 6.072693 6.072705 17 O 3.284583 3.284645 3.973617 4.532816 4.532826 18 H 2.165123 2.817790 4.260660 4.947802 4.613990 19 H 3.479542 2.136735 2.691157 4.032589 4.864506 6 7 8 9 10 6 C 0.000000 7 C 2.442995 0.000000 8 C 3.779765 2.937322 0.000000 9 H 3.922258 4.657382 2.639704 0.000000 10 H 3.394417 5.306173 4.574985 2.493020 0.000000 11 H 2.134527 4.574983 5.306178 4.306325 2.459730 12 H 1.090427 2.639704 4.657387 5.012453 4.306325 13 H 2.691152 1.082956 4.012658 5.601326 5.923456 14 H 4.260640 2.758896 1.083455 3.706055 5.567562 15 S 3.982529 2.596363 2.596359 4.470903 5.749076 16 O 5.151187 3.241598 3.241705 5.533718 7.052780 17 O 3.973605 3.389974 3.390169 4.463569 5.360384 18 H 3.456357 1.083454 2.758901 4.971979 6.032314 19 H 4.651399 4.012653 1.082956 2.428932 4.752494 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.752484 2.428933 0.000000 14 H 6.032294 4.971955 3.789229 0.000000 15 S 5.749164 4.471075 3.234002 2.530173 0.000000 16 O 7.052807 5.533743 3.773994 2.710834 1.414495 17 O 5.360418 4.463566 3.860333 3.683742 1.411072 18 H 5.567565 3.706043 1.794241 2.191673 2.530118 19 H 5.923477 5.601343 5.082388 1.794245 3.233961 16 17 18 19 16 O 0.000000 17 O 2.618538 0.000000 18 H 2.710675 3.683553 0.000000 19 H 3.774119 3.860592 3.789225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868850 0.6832491 0.6431620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2213291443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233320168002E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283723 -0.000189282 -0.000689318 2 6 0.000283635 0.000189322 -0.000689167 3 6 0.000256660 -0.000007878 0.000090126 4 6 0.000065021 0.000029968 0.000402398 5 6 0.000064755 -0.000029929 0.000403063 6 6 0.000256421 0.000007932 0.000090720 7 6 0.003280118 -0.001468817 -0.004802273 8 6 0.003280246 0.001468758 -0.004801686 9 1 0.000015356 -0.000001037 0.000036823 10 1 -0.000012680 -0.000003034 0.000072462 11 1 -0.000012739 0.000003038 0.000072595 12 1 0.000015313 0.000001040 0.000036930 13 1 0.000523276 -0.000118374 -0.000805831 14 1 0.000102871 0.000057322 -0.000052253 15 16 -0.007689749 -0.000000824 0.008932026 16 8 -0.000882538 0.000000325 -0.000185015 17 8 -0.000455884 0.000000378 0.002746378 18 1 0.000102885 -0.000057268 -0.000052266 19 1 0.000523311 0.000118359 -0.000805711 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932026 RMS 0.001978018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006030811 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95403 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696117 -0.742471 -0.680601 2 6 0 0.696128 0.742465 -0.680614 3 6 0 1.853416 1.415925 -0.072544 4 6 0 2.896354 0.728296 0.433150 5 6 0 2.896378 -0.728313 0.433095 6 6 0 1.853445 -1.415938 -0.072613 7 6 0 -0.344644 -1.472602 -1.133365 8 6 0 -0.344590 1.472600 -1.133470 9 1 0 1.833840 2.506180 -0.066464 10 1 0 3.762766 1.229787 0.863071 11 1 0 3.762821 -1.229808 0.862950 12 1 0 1.833901 -2.506195 -0.066606 13 1 0 -0.398543 -2.547099 -1.010581 14 1 0 -1.150266 1.096554 -1.752083 15 16 0 -1.844575 0.000086 0.436922 16 8 0 -3.100276 -0.000036 -0.211788 17 8 0 -1.377110 -0.000102 1.767120 18 1 0 -1.150352 -1.096575 -1.751948 19 1 0 -0.398481 2.547101 -1.010727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523440 1.470583 0.000000 4 C 2.871348 2.466103 1.347694 0.000000 5 C 2.466104 2.871347 2.437457 1.456608 0.000000 6 C 1.470583 2.523440 2.831863 2.437457 1.347694 7 C 1.349545 2.488918 3.781587 4.219241 3.675866 8 C 2.488916 1.349545 2.441313 3.675868 4.219243 9 H 3.496472 2.186838 1.090448 2.130592 3.441001 10 H 3.959427 3.467667 2.134394 1.089493 2.183956 11 H 3.467667 3.959426 3.394242 2.183956 1.089493 12 H 2.186838 3.496472 3.922173 3.441002 2.130592 13 H 2.136317 3.482587 4.653686 4.865071 4.030966 14 H 2.817662 2.163931 3.456148 4.613675 4.947775 15 S 2.873215 2.873184 3.992405 4.796531 4.796584 16 O 3.896614 3.896639 5.153970 6.075030 6.075041 17 O 3.292524 3.292586 3.978165 4.535695 4.535704 18 H 2.163937 2.817679 4.260948 4.947791 4.613682 19 H 3.482587 2.136319 2.689013 4.030977 4.865086 6 7 8 9 10 6 C 0.000000 7 C 2.441312 0.000000 8 C 3.781590 2.945202 0.000000 9 H 3.922172 4.659912 2.636731 0.000000 10 H 3.394241 5.306551 4.573347 2.492783 0.000000 11 H 2.134394 4.573346 5.306555 4.306087 2.459595 12 H 1.090448 2.636730 4.659917 5.012375 4.306086 13 H 2.689007 1.082831 4.021939 5.604509 5.923844 14 H 4.260929 2.762680 1.083147 3.705840 5.567286 15 S 3.992506 2.623815 2.623812 4.479358 5.756392 16 O 5.153980 3.257494 3.257601 5.536040 7.054724 17 O 3.978152 3.412778 3.412971 4.466954 5.361740 18 H 3.456148 1.083147 2.762685 4.972536 6.032331 19 H 4.653698 4.021934 1.082831 2.424163 4.749991 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749982 2.424163 0.000000 14 H 6.032312 4.972513 3.793563 0.000000 15 S 5.756477 4.479528 3.267174 2.544809 0.000000 16 O 7.054750 5.536065 3.798021 2.716166 1.413368 17 O 5.361771 4.466950 3.893637 3.693089 1.409947 18 H 5.567289 3.705829 1.794118 2.193129 2.544753 19 H 5.923862 5.604524 5.094200 1.794122 3.267134 16 17 18 19 16 O 0.000000 17 O 2.624001 0.000000 18 H 2.716008 3.692901 0.000000 19 H 3.798145 3.893892 3.793560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731767 0.6806249 0.6418425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9088737118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318119243002E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375205 -0.000148251 -0.000751150 2 6 0.000375138 0.000148254 -0.000751013 3 6 0.000254933 -0.000016944 0.000057846 4 6 0.000056612 0.000020329 0.000426662 5 6 0.000056371 -0.000020281 0.000427254 6 6 0.000254718 0.000016990 0.000058391 7 6 0.003020088 -0.001119012 -0.004528669 8 6 0.003020193 0.001118924 -0.004528106 9 1 0.000013906 -0.000001997 0.000032171 10 1 -0.000015518 -0.000002156 0.000076832 11 1 -0.000015570 0.000002162 0.000076950 12 1 0.000013868 0.000002001 0.000032271 13 1 0.000469172 -0.000079932 -0.000743764 14 1 0.000115651 0.000035382 -0.000091115 15 16 -0.007088071 -0.000000413 0.008363373 16 8 -0.000830433 0.000000168 -0.000019314 17 8 -0.000661125 0.000000202 0.002696159 18 1 0.000115662 -0.000035344 -0.000091126 19 1 0.000469200 0.000079919 -0.000743652 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363373 RMS 0.001844503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005660698 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19828 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697513 -0.742896 -0.683215 2 6 0 0.697524 0.742889 -0.683228 3 6 0 1.854337 1.415858 -0.072364 4 6 0 2.896484 0.728409 0.434599 5 6 0 2.896507 -0.728426 0.434546 6 6 0 1.854365 -1.415871 -0.072432 7 6 0 -0.334900 -1.475744 -1.148061 8 6 0 -0.334845 1.475741 -1.148164 9 1 0 1.834385 2.506115 -0.065285 10 1 0 3.762112 1.229739 0.866224 11 1 0 3.762165 -1.229760 0.866107 12 1 0 1.834444 -2.506129 -0.065423 13 1 0 -0.381294 -2.551886 -1.038487 14 1 0 -1.146510 1.096628 -1.756511 15 16 0 -1.853052 0.000085 0.447042 16 8 0 -3.102344 -0.000036 -0.211657 17 8 0 -1.379020 -0.000102 1.773813 18 1 0 -1.146595 -1.096648 -1.756377 19 1 0 -0.381231 2.551886 -1.038630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524203 1.471141 0.000000 4 C 2.872233 2.466814 1.347467 0.000000 5 C 2.466815 2.872232 2.437423 1.456835 0.000000 6 C 1.471142 2.524203 2.831729 2.437422 1.347467 7 C 1.348712 2.490843 3.783020 4.219590 3.674932 8 C 2.490841 1.348711 2.439969 3.674933 4.219593 9 H 3.497197 2.187069 1.090462 2.130299 3.440957 10 H 3.960280 3.468361 2.134290 1.089470 2.184039 11 H 3.468361 3.960279 3.394087 2.184039 1.089470 12 H 2.187069 3.497198 3.922043 3.440957 2.130300 13 H 2.135997 3.485054 4.655580 4.865608 4.029741 14 H 2.817132 2.162759 3.455913 4.613279 4.947478 15 S 2.887020 2.886989 4.002365 4.805070 4.805122 16 O 3.900400 3.900425 5.156825 6.077353 6.077364 17 O 3.301624 3.301685 3.983454 4.539180 4.539188 18 H 2.162765 2.817148 4.260772 4.947494 4.613286 19 H 3.485054 2.135999 2.687377 4.029751 4.865621 6 7 8 9 10 6 C 0.000000 7 C 2.439968 0.000000 8 C 3.783023 2.951484 0.000000 9 H 3.922043 4.661909 2.634361 0.000000 10 H 3.394087 5.306834 4.572017 2.492584 0.000000 11 H 2.134290 4.572015 5.306837 4.305878 2.459499 12 H 1.090462 2.634360 4.661913 5.012243 4.305877 13 H 2.687371 1.082700 4.029387 5.607113 5.924223 14 H 4.260754 2.765144 1.082872 3.705756 5.566958 15 S 4.002465 2.650889 2.650886 4.487745 5.763491 16 O 5.156834 3.273120 3.273227 5.538367 7.056552 17 O 3.983441 3.435849 3.436039 4.470948 5.363531 18 H 3.455913 1.082871 2.765149 4.972518 6.032041 19 H 4.655591 4.029383 1.082700 2.420424 4.748035 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748026 2.420422 0.000000 14 H 6.032023 4.972497 3.796415 0.000000 15 S 5.763575 4.487912 3.299307 2.560714 0.000000 16 O 7.056577 5.538390 3.820955 2.722965 1.412308 17 O 5.363560 4.470941 3.926333 3.704061 1.408910 18 H 5.566962 3.705746 1.794092 2.193277 2.560657 19 H 5.924239 5.607126 5.103772 1.794096 3.299267 16 17 18 19 16 O 0.000000 17 O 2.629056 0.000000 18 H 2.722806 3.703874 0.000000 19 H 3.821079 3.926584 3.796413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597149 0.6779134 0.6405507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5975855139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396652883018E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460264 -0.000114991 -0.000812992 2 6 0.000460219 0.000114973 -0.000812871 3 6 0.000254423 -0.000018471 0.000024354 4 6 0.000042487 0.000013804 0.000448032 5 6 0.000042276 -0.000013755 0.000448558 6 6 0.000254234 0.000018507 0.000024861 7 6 0.002747371 -0.000799172 -0.004217434 8 6 0.002747451 0.000799073 -0.004216904 9 1 0.000012972 -0.000002304 0.000026970 10 1 -0.000018551 -0.000001617 0.000080875 11 1 -0.000018597 0.000001623 0.000080979 12 1 0.000012940 0.000002306 0.000027061 13 1 0.000410840 -0.000046991 -0.000673760 14 1 0.000124026 0.000013161 -0.000121369 15 16 -0.006432919 -0.000000080 0.007725987 16 8 -0.000778281 0.000000032 0.000140594 17 8 -0.000856050 0.000000054 0.002622101 18 1 0.000124033 -0.000013132 -0.000121381 19 1 0.000410862 0.000046979 -0.000673660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725987 RMS 0.001700798 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005331739 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44253 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699348 -0.743229 -0.686274 2 6 0 0.699359 0.743222 -0.686287 3 6 0 1.855328 1.415792 -0.072301 4 6 0 2.896572 0.728501 0.436255 5 6 0 2.896595 -0.728517 0.436203 6 6 0 1.855356 -1.415805 -0.072367 7 6 0 -0.325326 -1.478090 -1.162904 8 6 0 -0.325271 1.478087 -1.163005 9 1 0 1.834955 2.506042 -0.064235 10 1 0 3.761268 1.229703 0.869834 11 1 0 3.761320 -1.229723 0.869721 12 1 0 1.835013 -2.506056 -0.064370 13 1 0 -0.365005 -2.555565 -1.065869 14 1 0 -1.141896 1.095947 -1.762324 15 16 0 -1.861373 0.000085 0.457171 16 8 0 -3.104456 -0.000036 -0.211091 17 8 0 -1.381615 -0.000102 1.780875 18 1 0 -1.141982 -1.095966 -1.762191 19 1 0 -0.364941 2.555565 -1.066008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524802 1.471596 0.000000 4 C 2.872952 2.467399 1.347289 0.000000 5 C 2.467400 2.872951 2.437391 1.457018 0.000000 6 C 1.471596 2.524802 2.831598 2.437391 1.347288 7 C 1.348019 2.492263 3.784075 4.219832 3.674204 8 C 2.492261 1.348018 2.438961 3.674205 4.219833 9 H 3.497756 2.187249 1.090470 2.130064 3.440914 10 H 3.960970 3.468928 2.134210 1.089447 2.184107 11 H 3.468929 3.960969 3.393959 2.184107 1.089447 12 H 2.187249 3.497757 3.921909 3.440914 2.130064 13 H 2.135767 3.486969 4.657117 4.866143 4.028940 14 H 2.816138 2.161595 3.455696 4.612807 4.946878 15 S 2.901254 2.901223 4.012285 4.813425 4.813477 16 O 3.904749 3.904773 5.159776 6.079651 6.079661 17 O 3.312019 3.312079 3.989589 4.543319 4.543325 18 H 2.161600 2.816153 4.260108 4.946894 4.612814 19 H 3.486969 2.135769 2.686286 4.028948 4.866154 6 7 8 9 10 6 C 0.000000 7 C 2.438960 0.000000 8 C 3.784077 2.956177 0.000000 9 H 3.921909 4.663389 2.632597 0.000000 10 H 3.393959 5.307016 4.570988 2.492430 0.000000 11 H 2.134210 4.570987 5.307018 4.305705 2.459426 12 H 1.090470 2.632595 4.663392 5.012098 4.305704 13 H 2.686280 1.082563 4.035017 5.609185 5.924637 14 H 4.260091 2.766181 1.082631 3.705876 5.566612 15 S 4.012384 2.677514 2.677511 4.496056 5.770298 16 O 5.159785 3.288488 3.288594 5.540737 7.058245 17 O 3.989574 3.459194 3.459383 4.475657 5.365786 18 H 3.455696 1.082631 2.766186 4.971887 6.031430 19 H 4.657126 4.035013 1.082562 2.417756 4.746683 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 4.746675 2.417753 0.000000 14 H 6.031412 4.971867 3.797650 0.000000 15 S 5.770381 4.496223 3.330183 2.577735 0.000000 16 O 7.058269 5.540760 3.842651 2.731143 1.411322 17 O 5.365812 4.475648 3.958262 3.716591 1.407964 18 H 5.566616 3.705866 1.794153 2.191913 2.577676 19 H 5.924650 5.609196 5.111129 1.794157 3.330143 16 17 18 19 16 O 0.000000 17 O 2.633649 0.000000 18 H 2.730985 3.716403 0.000000 19 H 3.842775 3.958510 3.797649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464864 0.6751181 0.6392854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2873477881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468751268625E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534761 -0.000088740 -0.000870287 2 6 0.000534721 0.000088705 -0.000870182 3 6 0.000255440 -0.000014932 -0.000011318 4 6 0.000023573 0.000009744 0.000466781 5 6 0.000023383 -0.000009697 0.000467252 6 6 0.000255271 0.000014957 -0.000010854 7 6 0.002475750 -0.000523068 -0.003886267 8 6 0.002475815 0.000522976 -0.003885780 9 1 0.000012664 -0.000002143 0.000021126 10 1 -0.000021803 -0.000001357 0.000084615 11 1 -0.000021844 0.000001363 0.000084710 12 1 0.000012633 0.000002145 0.000021214 13 1 0.000352752 -0.000020775 -0.000600968 14 1 0.000128245 -0.000007144 -0.000143087 15 16 -0.005759924 0.000000193 0.007057272 16 8 -0.000728847 -0.000000088 0.000287952 17 8 -0.001033611 -0.000000073 0.002531792 18 1 0.000128249 0.000007167 -0.000143097 19 1 0.000352770 0.000020765 -0.000600877 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057272 RMS 0.001554936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004995324 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68677 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701646 -0.743487 -0.689834 2 6 0 0.701656 0.743480 -0.689846 3 6 0 1.856411 1.415744 -0.072386 4 6 0 2.896592 0.728578 0.438143 5 6 0 2.896614 -0.728594 0.438093 6 6 0 1.856438 -1.415757 -0.072450 7 6 0 -0.315937 -1.479675 -1.177835 8 6 0 -0.315882 1.479671 -1.177935 9 1 0 1.835585 2.505978 -0.063376 10 1 0 3.760195 1.229670 0.873967 11 1 0 3.760245 -1.229691 0.873858 12 1 0 1.835641 -2.505993 -0.063507 13 1 0 -0.349800 -2.558195 -1.092519 14 1 0 -1.136503 1.094475 -1.769417 15 16 0 -1.869485 0.000086 0.467263 16 8 0 -3.106625 -0.000036 -0.210053 17 8 0 -1.384960 -0.000102 1.788321 18 1 0 -1.136588 -1.094492 -1.769284 19 1 0 -0.349736 2.558194 -1.092653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486966 0.000000 3 C 2.525273 1.471956 0.000000 4 C 2.873516 2.467858 1.347150 0.000000 5 C 2.467859 2.873515 2.437375 1.457172 0.000000 6 C 1.471957 2.525273 2.831501 2.437375 1.347150 7 C 1.347440 2.493200 3.784781 4.219966 3.673668 8 C 2.493198 1.347440 2.438275 3.673668 4.219966 9 H 3.498184 2.187386 1.090471 2.129885 3.440889 10 H 3.961508 3.469373 2.134151 1.089425 2.184161 11 H 3.469374 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498184 3.921802 3.440889 2.129886 13 H 2.135617 3.488375 4.658351 4.866710 4.028575 14 H 2.814675 2.160440 3.455526 4.612272 4.945980 15 S 2.915903 2.915871 4.022141 4.821519 4.821569 16 O 3.909710 3.909734 5.162859 6.081912 6.081921 17 O 3.323822 3.323882 3.996666 4.548147 4.548153 18 H 2.160445 2.814689 4.258967 4.945995 4.612279 19 H 3.488375 2.135619 2.685744 4.028582 4.866718 6 7 8 9 10 6 C 0.000000 7 C 2.438274 0.000000 8 C 3.784782 2.959346 0.000000 9 H 3.921801 4.664386 2.631417 0.000000 10 H 3.393859 5.307099 4.570252 2.492328 0.000000 11 H 2.134150 4.570251 5.307100 4.305572 2.459361 12 H 1.090471 2.631415 4.664388 5.011971 4.305571 13 H 2.685739 1.082419 4.038912 5.610784 5.925120 14 H 4.258950 2.765781 1.082426 3.706241 5.566274 15 S 4.022239 2.703618 2.703615 4.504289 5.776728 16 O 5.162867 3.303615 3.303721 5.543199 7.059780 17 O 3.996650 3.482819 3.483006 4.481197 5.368520 18 H 3.455527 1.082425 2.765786 4.970646 6.030505 19 H 4.658358 4.038908 1.082419 2.416146 4.745956 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745949 2.416142 0.000000 14 H 6.030488 4.970627 3.797248 0.000000 15 S 5.776810 4.504454 3.359638 2.595706 0.000000 16 O 7.059802 5.543220 3.863031 2.740612 1.410415 17 O 5.368544 4.481186 3.989315 3.730593 1.407110 18 H 5.566278 3.706232 1.794289 2.188967 2.595647 19 H 5.925131 5.610793 5.116389 1.794292 3.359597 16 17 18 19 16 O 0.000000 17 O 2.637731 0.000000 18 H 2.740452 3.730406 0.000000 19 H 3.863155 3.989559 3.797247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334751 0.6722460 0.6380443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9779779528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534549241513E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595265 -0.000068357 -0.000918710 2 6 0.000595241 0.000068319 -0.000918628 3 6 0.000257820 -0.000008903 -0.000049564 4 6 0.000001070 0.000007463 0.000482819 5 6 0.000000905 -0.000007424 0.000483243 6 6 0.000257667 0.000008920 -0.000049133 7 6 0.002215421 -0.000298524 -0.003549320 8 6 0.002215468 0.000298443 -0.003548878 9 1 0.000013034 -0.000001712 0.000014579 10 1 -0.000025238 -0.000001298 0.000087952 11 1 -0.000025275 0.000001304 0.000088034 12 1 0.000013008 0.000001713 0.000014658 13 1 0.000298315 -0.000001498 -0.000529396 14 1 0.000128822 -0.000023833 -0.000156732 15 16 -0.005096739 0.000000413 0.006386644 16 8 -0.000683402 -0.000000190 0.000417807 17 8 -0.001188534 -0.000000180 0.002430688 18 1 0.000128823 0.000023853 -0.000156744 19 1 0.000298330 0.000001490 -0.000529319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386644 RMS 0.001412756 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004632262 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93100 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704410 -0.743683 -0.693933 2 6 0 0.704421 0.743675 -0.693944 3 6 0 1.857605 1.415723 -0.072658 4 6 0 2.896518 0.728644 0.440286 5 6 0 2.896539 -0.728660 0.440238 6 6 0 1.857631 -1.415735 -0.072721 7 6 0 -0.306744 -1.480566 -1.192786 8 6 0 -0.306689 1.480562 -1.192883 9 1 0 1.836316 2.505936 -0.062790 10 1 0 3.758851 1.229638 0.878683 11 1 0 3.758899 -1.229658 0.878578 12 1 0 1.836372 -2.505950 -0.062917 13 1 0 -0.335735 -2.559879 -1.118258 14 1 0 -1.130424 1.092251 -1.777647 15 16 0 -1.877336 0.000087 0.477272 16 8 0 -3.108863 -0.000037 -0.208514 17 8 0 -1.389109 -0.000103 1.796159 18 1 0 -1.130510 -1.092267 -1.777515 19 1 0 -0.335670 2.559877 -1.118389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487358 0.000000 3 C 2.525642 1.472235 0.000000 4 C 2.873940 2.468197 1.347045 0.000000 5 C 2.468197 2.873939 2.437381 1.457304 0.000000 6 C 1.472235 2.525642 2.831458 2.437381 1.347045 7 C 1.346954 2.493701 3.785179 4.220002 3.673303 8 C 2.493699 1.346954 2.437883 3.673303 4.220002 9 H 3.498510 2.187488 1.090466 2.129760 3.440889 10 H 3.961908 3.469705 2.134107 1.089405 2.184203 11 H 3.469706 3.961907 3.393789 2.184203 1.089405 12 H 2.187488 3.498510 3.921742 3.440889 2.129761 13 H 2.135538 3.489332 4.659337 4.867330 4.028632 14 H 2.812776 2.159300 3.455422 4.611692 4.944813 15 S 2.930926 2.930894 4.031902 4.829270 4.829320 16 O 3.915315 3.915339 5.166104 6.084120 6.084129 17 O 3.337108 3.337168 4.004771 4.553687 4.553691 18 H 2.159304 2.812789 4.257391 4.944827 4.611699 19 H 3.489332 2.135540 2.685720 4.028638 4.867337 6 7 8 9 10 6 C 0.000000 7 C 2.437882 0.000000 8 C 3.785179 2.961127 0.000000 9 H 3.921742 4.664954 2.630774 0.000000 10 H 3.393789 5.307094 4.569788 2.492277 0.000000 11 H 2.134107 4.569787 5.307094 4.305479 2.459295 12 H 1.090466 2.630772 4.664955 5.011886 4.305479 13 H 2.685715 1.082272 4.041234 5.611978 5.925693 14 H 4.257375 2.764036 1.082254 3.706857 5.565966 15 S 4.032000 2.729136 2.729131 4.512445 5.782692 16 O 5.166111 3.318527 3.318634 5.545803 7.061132 17 O 4.004753 3.506718 3.506904 4.487682 5.371733 18 H 3.455422 1.082254 2.764041 4.968843 6.029301 19 H 4.659344 4.041231 1.082271 2.415517 4.745833 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745827 2.415513 0.000000 14 H 6.029285 4.968826 3.795310 0.000000 15 S 5.782773 4.512610 3.387577 2.614452 0.000000 16 O 7.061153 5.545822 3.882095 2.751271 1.409596 17 O 5.371754 4.487667 4.019438 3.745964 1.406353 18 H 5.565970 3.706850 1.794483 2.184518 2.614393 19 H 5.925702 5.611986 5.119756 1.794487 3.387535 16 17 18 19 16 O 0.000000 17 O 2.641262 0.000000 18 H 2.751110 3.745777 0.000000 19 H 3.882220 4.019680 3.795309 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206617 0.6693070 0.6368244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6692415564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594381579469E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639561 -0.000052728 -0.000954882 2 6 0.000639545 0.000052686 -0.000954820 3 6 0.000261126 -0.000002595 -0.000089819 4 6 -0.000023640 0.000006393 0.000495664 5 6 -0.000023784 -0.000006362 0.000496041 6 6 0.000260985 0.000002605 -0.000089419 7 6 0.001973531 -0.000127796 -0.003217791 8 6 0.001973571 0.000127737 -0.003217405 9 1 0.000014065 -0.000001180 0.000007374 10 1 -0.000028766 -0.000001368 0.000090682 11 1 -0.000028799 0.000001373 0.000090755 12 1 0.000014040 0.000001181 0.000007447 13 1 0.000249794 0.000011395 -0.000461901 14 1 0.000126360 -0.000035881 -0.000163238 15 16 -0.004464319 0.000000597 0.005736874 16 8 -0.000642134 -0.000000282 0.000526850 17 8 -0.001317304 -0.000000274 0.002322674 18 1 0.000126362 0.000035899 -0.000163250 19 1 0.000249807 -0.000011399 -0.000461835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736874 RMS 0.001278299 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004245559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17523 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707630 -0.743829 -0.698590 2 6 0 0.707640 0.743822 -0.698601 3 6 0 1.858925 1.415732 -0.073162 4 6 0 2.896322 0.728702 0.442705 5 6 0 2.896343 -0.728718 0.442659 6 6 0 1.858950 -1.415745 -0.073222 7 6 0 -0.297753 -1.480861 -1.207679 8 6 0 -0.297697 1.480857 -1.207775 9 1 0 1.837199 2.505920 -0.062571 10 1 0 3.757194 1.229601 0.884028 11 1 0 3.757240 -1.229621 0.883928 12 1 0 1.837253 -2.505934 -0.062694 13 1 0 -0.322791 -2.560756 -1.142952 14 1 0 -1.123771 1.089384 -1.786846 15 16 0 -1.884877 0.000088 0.487149 16 8 0 -3.111179 -0.000038 -0.206461 17 8 0 -1.394100 -0.000104 1.804388 18 1 0 -1.123857 -1.089399 -1.786714 19 1 0 -0.322725 2.560753 -1.143079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472445 0.000000 4 C 2.874244 2.468428 1.346968 0.000000 5 C 2.468429 2.874242 2.437412 1.457420 0.000000 6 C 1.472445 2.525934 2.831477 2.437411 1.346968 7 C 1.346545 2.493831 3.785319 4.219959 3.673089 8 C 2.493829 1.346544 2.437746 3.673089 4.219958 9 H 3.498759 2.187561 1.090455 2.129683 3.440919 10 H 3.962190 3.469939 2.134077 1.089388 2.184236 11 H 3.469939 3.962188 3.393747 2.184236 1.089388 12 H 2.187561 3.498759 3.921740 3.440919 2.129683 13 H 2.135520 3.489910 4.660128 4.868011 4.029063 14 H 2.810517 2.158184 3.455386 4.611089 4.943430 15 S 2.946266 2.946233 4.041540 4.836602 4.836652 16 O 3.921570 3.921595 5.169536 6.086258 6.086267 17 O 3.351909 3.351968 4.013970 4.559941 4.559943 18 H 2.158188 2.810529 4.255459 4.943444 4.611095 19 H 3.489910 2.135522 2.686148 4.029068 4.868017 6 7 8 9 10 6 C 0.000000 7 C 2.437745 0.000000 8 C 3.785319 2.961718 0.000000 9 H 3.921740 4.665159 2.630594 0.000000 10 H 3.393746 5.307018 4.569564 2.492272 0.000000 11 H 2.134077 4.569564 5.307017 4.305425 2.459222 12 H 1.090456 2.630592 4.665161 5.011854 4.305424 13 H 2.686143 1.082122 4.042211 5.612841 5.926359 14 H 4.255444 2.761141 1.082115 3.707700 5.565703 15 S 4.041638 2.754018 2.754012 4.520535 5.788107 16 O 5.169541 3.333262 3.333370 5.548600 7.062274 17 O 4.013950 3.530887 3.531072 4.495218 5.375413 18 H 3.455386 1.082115 2.761146 4.966572 6.027876 19 H 4.660133 4.042208 1.082122 2.415735 4.746248 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746243 2.415730 0.000000 14 H 6.027860 4.966556 3.792056 0.000000 15 S 5.788187 4.520699 3.413980 2.633800 0.000000 16 O 7.062294 5.548617 3.899922 2.763014 1.408869 17 O 5.375432 4.495199 4.048635 3.762582 1.405695 18 H 5.565708 3.707693 1.794722 2.178784 2.633741 19 H 5.926366 5.612847 5.121509 1.794725 3.413937 16 17 18 19 16 O 0.000000 17 O 2.644215 0.000000 18 H 2.762853 3.762394 0.000000 19 H 3.900049 4.048876 3.792057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080234 0.6663140 0.6356218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3608615022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648698275825E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666944 -0.000040840 -0.000976801 2 6 0.000666938 0.000040802 -0.000976757 3 6 0.000264718 0.000002443 -0.000130593 4 6 -0.000049085 0.000006112 0.000504496 5 6 -0.000049213 -0.000006091 0.000504832 6 6 0.000264586 -0.000002437 -0.000130221 7 6 0.001754382 -0.000008151 -0.002900248 8 6 0.001754419 0.000008115 -0.002899921 9 1 0.000015640 -0.000000675 -0.000000252 10 1 -0.000032250 -0.000001505 0.000092573 11 1 -0.000032278 0.000001509 0.000092637 12 1 0.000015616 0.000000676 -0.000000185 13 1 0.000208352 0.000018919 -0.000400266 14 1 0.000121597 -0.000043006 -0.000163852 15 16 -0.003877735 0.000000752 0.005124872 16 8 -0.000604466 -0.000000364 0.000613287 17 8 -0.001418128 -0.000000358 0.002210472 18 1 0.000121599 0.000043020 -0.000163862 19 1 0.000208364 -0.000018921 -0.000400210 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124872 RMS 0.001154100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003854890 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41947 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711273 -0.743938 -0.703801 2 6 0 0.711284 0.743931 -0.703813 3 6 0 1.860384 1.415771 -0.073938 4 6 0 2.895981 0.728754 0.445408 5 6 0 2.896002 -0.728770 0.445364 6 6 0 1.860409 -1.415784 -0.073997 7 6 0 -0.288961 -1.480684 -1.222439 8 6 0 -0.288905 1.480680 -1.222534 9 1 0 1.838282 2.505932 -0.062818 10 1 0 3.755192 1.229560 0.890027 11 1 0 3.755237 -1.229580 0.889930 12 1 0 1.838334 -2.505946 -0.062937 13 1 0 -0.310885 -2.560989 -1.166506 14 1 0 -1.116660 1.086040 -1.796826 15 16 0 -1.892068 0.000090 0.496854 16 8 0 -3.113577 -0.000040 -0.203895 17 8 0 -1.399946 -0.000106 1.812996 18 1 0 -1.116746 -1.086054 -1.796695 19 1 0 -0.310818 2.560986 -1.166631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487869 0.000000 3 C 2.526168 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468572 2.874447 2.437465 1.457525 0.000000 6 C 1.472598 2.526168 2.831555 2.437465 1.346913 7 C 1.346198 2.493667 3.785260 4.219857 3.673000 8 C 2.493665 1.346198 2.437813 3.673000 4.219856 9 H 3.498951 2.187612 1.090442 2.129644 3.440976 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470093 3.962375 3.393728 2.184260 1.089374 12 H 2.187612 3.498952 3.921794 3.440976 2.129644 13 H 2.135551 3.490188 4.660766 4.868745 4.029798 14 H 2.808000 2.157104 3.455410 4.610484 4.941903 15 S 2.961846 2.961813 4.051031 4.843450 4.843500 16 O 3.928457 3.928482 5.173171 6.088311 6.088318 17 O 3.368205 3.368265 4.024299 4.566895 4.566896 18 H 2.157108 2.808012 4.253272 4.941916 4.610490 19 H 3.490187 2.135552 2.686934 4.029802 4.868749 6 7 8 9 10 6 C 0.000000 7 C 2.437812 0.000000 8 C 3.785260 2.961364 0.000000 9 H 3.921794 4.665082 2.630781 0.000000 10 H 3.393728 5.306893 4.569540 2.492305 0.000000 11 H 2.134057 4.569540 5.306892 4.305403 2.459141 12 H 1.090442 2.630778 4.665083 5.011878 4.305403 13 H 2.686930 1.081974 4.042117 5.613442 5.927105 14 H 4.253258 2.757368 1.082003 3.708714 5.565494 15 S 4.051130 2.778239 2.778232 4.528574 5.792903 16 O 5.173175 3.347864 3.347973 5.551639 7.063184 17 O 4.024277 3.555316 3.555500 4.503890 5.379536 18 H 3.455411 1.082002 2.757373 4.963958 6.026303 19 H 4.660770 4.042114 1.081974 2.416622 4.747102 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747097 2.416617 0.000000 14 H 6.026287 4.963943 3.787796 0.000000 15 S 5.792982 4.528739 3.438900 2.653585 0.000000 16 O 7.063202 5.551654 3.916652 2.775730 1.408238 17 O 5.379551 4.503867 4.076961 3.780315 1.405138 18 H 5.565498 3.708707 1.794988 2.172094 2.653526 19 H 5.927111 5.613448 5.121975 1.794991 3.438855 16 17 18 19 16 O 0.000000 17 O 2.646579 0.000000 18 H 2.775568 3.780127 0.000000 19 H 3.916781 4.077201 3.787797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955366 0.6632809 0.6344318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0525546248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698000445522E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678285 -0.000031821 -0.000983937 2 6 0.000678288 0.000031793 -0.000983913 3 6 0.000267871 0.000005428 -0.000169683 4 6 -0.000073790 0.000006333 0.000508356 5 6 -0.000073903 -0.000006323 0.000508655 6 6 0.000267741 -0.000005425 -0.000169339 7 6 0.001559792 0.000067082 -0.002602861 8 6 0.001559831 -0.000067098 -0.002602594 9 1 0.000017563 -0.000000280 -0.000007897 10 1 -0.000035524 -0.000001667 0.000093408 11 1 -0.000035549 0.000001670 0.000093464 12 1 0.000017540 0.000000281 -0.000007836 13 1 0.000174176 0.000022288 -0.000345369 14 1 0.000115237 -0.000045613 -0.000160007 15 16 -0.003346801 0.000000878 0.004562181 16 8 -0.000569406 -0.000000434 0.000676661 17 8 -0.001490776 -0.000000431 0.002096055 18 1 0.000115238 0.000045626 -0.000160016 19 1 0.000174187 -0.000022288 -0.000345325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562181 RMS 0.001041476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003483786 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66371 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715297 -0.744018 -0.709543 2 6 0 0.715308 0.744011 -0.709554 3 6 0 1.861991 1.415833 -0.075020 4 6 0 2.895479 0.728802 0.448396 5 6 0 2.895498 -0.728818 0.448353 6 6 0 1.862016 -1.415845 -0.075076 7 6 0 -0.280358 -1.480165 -1.237002 8 6 0 -0.280302 1.480161 -1.237095 9 1 0 1.839608 2.505969 -0.063612 10 1 0 3.752824 1.229517 0.896674 11 1 0 3.752867 -1.229537 0.896581 12 1 0 1.839659 -2.505983 -0.063727 13 1 0 -0.299885 -2.560748 -1.188876 14 1 0 -1.109204 1.082412 -1.807405 15 16 0 -1.898883 0.000092 0.506354 16 8 0 -3.116057 -0.000042 -0.200836 17 8 0 -1.406641 -0.000108 1.821963 18 1 0 -1.109290 -1.082425 -1.807275 19 1 0 -0.299818 2.560745 -1.188998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526357 1.472706 0.000000 4 C 2.874580 2.468648 1.346875 0.000000 5 C 2.468649 2.874578 2.437536 1.457619 0.000000 6 C 1.472706 2.526357 2.831678 2.437536 1.346875 7 C 1.345903 2.493293 3.785059 4.219720 3.673010 8 C 2.493292 1.345903 2.438027 3.673010 4.219719 9 H 3.499102 2.187645 1.090426 2.129633 3.441054 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499102 3.921896 3.441054 2.129633 13 H 2.135618 3.490243 4.661286 4.869512 4.030752 14 H 2.805344 2.156069 3.455478 4.609898 4.940307 15 S 2.977590 2.977556 4.060356 4.849771 4.849821 16 O 3.935932 3.935958 5.177016 6.090260 6.090267 17 O 3.385934 3.385994 4.035764 4.574519 4.574519 18 H 2.156073 2.805355 4.250942 4.940320 4.609904 19 H 3.490243 2.135619 2.687971 4.030756 4.869515 6 7 8 9 10 6 C 0.000000 7 C 2.438027 0.000000 8 C 3.785058 2.960327 0.000000 9 H 3.921895 4.664801 2.631228 0.000000 10 H 3.393729 5.306741 4.569671 2.492363 0.000000 11 H 2.134045 4.569671 5.306740 4.305407 2.459053 12 H 1.090426 2.631226 4.664801 5.011952 4.305407 13 H 2.687967 1.081830 4.041245 5.613847 5.927907 14 H 4.250929 2.753026 1.081913 3.709827 5.565338 15 S 4.060455 2.801798 2.801789 4.536584 5.797035 16 O 5.177018 3.362379 3.362490 5.554956 7.063842 17 O 4.035739 3.579993 3.580177 4.513751 5.384070 18 H 3.455479 1.081913 2.753030 4.961142 6.024663 19 H 4.661289 4.041243 1.081830 2.417982 4.748273 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748269 2.417976 0.000000 14 H 6.024648 4.961128 3.782882 0.000000 15 S 5.797115 4.536750 3.462442 2.673667 0.000000 16 O 7.063858 5.554967 3.932463 2.789306 1.407704 17 O 5.384083 4.513724 4.104503 3.799031 1.404681 18 H 5.565343 3.709821 1.795269 2.164838 2.673608 19 H 5.927911 5.613852 5.121494 1.795272 3.462394 16 17 18 19 16 O 0.000000 17 O 2.648362 0.000000 18 H 2.789142 3.798842 0.000000 19 H 3.932594 4.104743 3.782883 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831793 0.6602220 0.6332497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7440882746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742795926465E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675691 -0.000024963 -0.000977029 2 6 0.000675702 0.000024944 -0.000977022 3 6 0.000269874 0.000006255 -0.000204644 4 6 -0.000096386 0.000006886 0.000506370 5 6 -0.000096488 -0.000006884 0.000506637 6 6 0.000269748 -0.000006251 -0.000204326 7 6 0.001389565 0.000107009 -0.002329647 8 6 0.001389612 -0.000107006 -0.002329440 9 1 0.000019590 -0.000000039 -0.000015072 10 1 -0.000038416 -0.000001829 0.000093038 11 1 -0.000038438 0.000001832 0.000093087 12 1 0.000019567 0.000000040 -0.000015016 13 1 0.000146726 0.000022710 -0.000297412 14 1 0.000107927 -0.000044605 -0.000153144 15 16 -0.002876770 0.000000986 0.004055570 16 8 -0.000535826 -0.000000498 0.000717645 17 8 -0.001536342 -0.000000495 0.001980932 18 1 0.000107927 0.000044617 -0.000153151 19 1 0.000146737 -0.000022708 -0.000297377 ------------------------------------------------------------------- Cartesian Forces: Max 0.004055570 RMS 0.000940788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003157452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90795 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719650 -0.744077 -0.715772 2 6 0 0.719661 0.744069 -0.715783 3 6 0 1.863747 1.415910 -0.076424 4 6 0 2.894804 0.728844 0.451651 5 6 0 2.894823 -0.728860 0.451609 6 6 0 1.863770 -1.415922 -0.076478 7 6 0 -0.271928 -1.479432 -1.251312 8 6 0 -0.271871 1.479428 -1.251404 9 1 0 1.841208 2.506026 -0.065006 10 1 0 3.750082 1.229472 0.903934 11 1 0 3.750124 -1.229492 0.903845 12 1 0 1.841258 -2.506040 -0.065116 13 1 0 -0.289639 -2.560193 -1.210055 14 1 0 -1.101503 1.078694 -1.818417 15 16 0 -1.905313 0.000094 0.515633 16 8 0 -3.118610 -0.000044 -0.197324 17 8 0 -1.414153 -0.000110 1.831260 18 1 0 -1.101589 -1.078706 -1.818287 19 1 0 -0.289570 2.560190 -1.210175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.526512 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437617 1.457704 0.000000 6 C 1.472781 2.526512 2.831832 2.437617 1.346848 7 C 1.345651 2.492789 3.784769 4.219568 3.673093 8 C 2.492787 1.345651 2.438335 3.673092 4.219567 9 H 3.499222 2.187664 1.090409 2.129641 3.441146 10 H 3.962557 3.470238 2.134039 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187664 3.499222 3.922031 3.441146 2.129641 13 H 2.135710 3.490149 4.661715 4.870288 4.031837 14 H 2.802663 2.155090 3.455570 4.609346 4.938714 15 S 2.993423 2.993388 4.069506 4.855543 4.855592 16 O 3.943934 3.943961 5.181063 6.092093 6.092098 17 O 3.404993 3.405055 4.048333 4.582773 4.582771 18 H 2.155094 2.802673 4.248578 4.938726 4.609353 19 H 3.490148 2.135711 2.689153 4.031839 4.870291 6 7 8 9 10 6 C 0.000000 7 C 2.438334 0.000000 8 C 3.784768 2.958860 0.000000 9 H 3.922030 4.664391 2.631834 0.000000 10 H 3.393743 5.306582 4.569909 2.492435 0.000000 11 H 2.134038 4.569910 5.306580 4.305430 2.458964 12 H 1.090409 2.631832 4.664392 5.012066 4.305429 13 H 2.689149 1.081693 4.039872 5.614109 5.928732 14 H 4.248566 2.748420 1.081842 3.710968 5.565232 15 S 4.069605 2.824720 2.824709 4.544586 5.800486 16 O 5.181064 3.376844 3.376958 5.558569 7.064234 17 O 4.048304 3.604903 3.605088 4.524812 5.388983 18 H 3.455571 1.081841 2.748425 4.958261 6.023030 19 H 4.661717 4.039870 1.081692 2.419621 4.749637 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749634 2.419615 0.000000 14 H 6.023016 4.958248 3.777661 0.000000 15 S 5.800566 4.544752 3.484749 2.693933 0.000000 16 O 7.064249 5.558577 3.947539 2.803630 1.407265 17 O 5.388992 4.524779 4.131363 3.818601 1.404320 18 H 5.565237 3.710962 1.795554 2.157400 2.693875 19 H 5.928735 5.614113 5.120383 1.795557 3.484699 16 17 18 19 16 O 0.000000 17 O 2.649590 0.000000 18 H 2.803463 3.818411 0.000000 19 H 3.947674 4.131604 3.777663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709354 0.6571505 0.6320708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4353379221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783570986960E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661951 -0.000019718 -0.000957692 2 6 0.000661971 0.000019711 -0.000957703 3 6 0.000270131 0.000005285 -0.000233312 4 6 -0.000115725 0.000007660 0.000497996 5 6 -0.000115817 -0.000007666 0.000498234 6 6 0.000270003 -0.000005281 -0.000233018 7 6 0.001242125 0.000121481 -0.002082752 8 6 0.001242184 -0.000121460 -0.002082605 9 1 0.000021473 0.000000035 -0.000021304 10 1 -0.000040768 -0.000001980 0.000091404 11 1 -0.000040789 0.000001981 0.000091446 12 1 0.000021451 -0.000000033 -0.000021254 13 1 0.000125032 0.000021256 -0.000256144 14 1 0.000100234 -0.000041126 -0.000144536 15 16 -0.002469086 0.000001077 0.003607736 16 8 -0.000502703 -0.000000553 0.000737793 17 8 -0.001556946 -0.000000553 0.001866368 18 1 0.000100232 0.000041138 -0.000144541 19 1 0.000125045 -0.000021253 -0.000256119 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607736 RMS 0.000851696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901896 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15220 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724277 -0.744120 -0.722434 2 6 0 0.724288 0.744112 -0.722445 3 6 0 1.865644 1.415994 -0.078149 4 6 0 2.893958 0.728882 0.455144 5 6 0 2.893976 -0.728898 0.455104 6 6 0 1.865667 -1.416006 -0.078201 7 6 0 -0.263650 -1.478593 -1.265337 8 6 0 -0.263593 1.478589 -1.265428 9 1 0 1.843095 2.506097 -0.067011 10 1 0 3.746979 1.229429 0.911742 11 1 0 3.747019 -1.229449 0.911656 12 1 0 1.843143 -2.506111 -0.067118 13 1 0 -0.279993 -2.559458 -1.230078 14 1 0 -1.093640 1.075050 -1.829727 15 16 0 -1.911368 0.000097 0.524686 16 8 0 -3.121222 -0.000047 -0.193413 17 8 0 -1.422433 -0.000113 1.840852 18 1 0 -1.093726 -1.075061 -1.829598 19 1 0 -0.279924 2.559455 -1.230196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526640 1.472833 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468688 2.874705 2.437701 1.457781 0.000000 6 C 1.472833 2.526640 2.832000 2.437701 1.346830 7 C 1.345435 2.492222 3.784434 4.219418 3.673222 8 C 2.492221 1.345435 2.438689 3.673221 4.219416 9 H 3.499320 2.187673 1.090393 2.129660 3.441242 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922185 3.441243 2.129660 13 H 2.135817 3.489964 4.662072 4.871049 4.032973 14 H 2.800054 2.154172 3.455667 4.608840 4.937182 15 S 3.009284 3.009248 4.078479 4.860773 4.860823 16 O 3.952388 3.952416 5.185296 6.093796 6.093800 17 O 3.425251 3.425314 4.061943 4.591607 4.591602 18 H 2.154175 2.800063 4.246269 4.937193 4.608846 19 H 3.489963 2.135818 2.690386 4.032975 4.871051 6 7 8 9 10 6 C 0.000000 7 C 2.438688 0.000000 8 C 3.784433 2.957181 0.000000 9 H 3.922184 4.663916 2.632510 0.000000 10 H 3.393766 5.306430 4.570212 2.492511 0.000000 11 H 2.134036 4.570212 5.306427 4.305464 2.458877 12 H 1.090393 2.632508 4.663916 5.012208 4.305463 13 H 2.690383 1.081564 4.038235 5.614274 5.929550 14 H 4.246257 2.743813 1.081783 3.712071 5.565166 15 S 4.078580 2.847047 2.847035 4.552596 5.803271 16 O 5.185294 3.391288 3.391404 5.562479 7.064358 17 O 4.061911 3.630026 3.630213 4.537037 5.394241 18 H 3.455668 1.081783 2.743817 4.955433 6.021465 19 H 4.662075 4.038233 1.081563 2.421374 4.751085 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751082 2.421369 0.000000 14 H 6.021451 4.955421 3.772432 0.000000 15 S 5.803350 4.552764 3.505981 2.714307 0.000000 16 O 7.064371 5.562483 3.962049 2.818590 1.406916 17 O 5.394248 4.536999 4.157647 3.838911 1.404048 18 H 5.565171 3.712067 1.795834 2.150110 2.714250 19 H 5.929552 5.614278 5.118912 1.795837 3.505928 16 17 18 19 16 O 0.000000 17 O 2.650305 0.000000 18 H 2.818420 3.838719 0.000000 19 H 3.962189 4.157890 3.772434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587961 0.6540778 0.6308909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1263194696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820773577465E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639999 -0.000015693 -0.000928027 2 6 0.000640027 0.000015698 -0.000928052 3 6 0.000268209 0.000003106 -0.000254227 4 6 -0.000130974 0.000008568 0.000483173 5 6 -0.000131060 -0.000008581 0.000483385 6 6 0.000268080 -0.000003100 -0.000253956 7 6 0.001115137 0.000119611 -0.001862753 8 6 0.001115211 -0.000119575 -0.001862660 9 1 0.000023006 -0.000000047 -0.000026244 10 1 -0.000042455 -0.000002111 0.000088552 11 1 -0.000042474 0.000002112 0.000088588 12 1 0.000022985 0.000000048 -0.000026198 13 1 0.000107983 0.000018799 -0.000221055 14 1 0.000092611 -0.000036287 -0.000135198 15 16 -0.002122181 0.000001151 0.003218071 16 8 -0.000469271 -0.000000601 0.000739318 17 8 -0.001555436 -0.000000602 0.001753524 18 1 0.000092608 0.000036299 -0.000135200 19 1 0.000107997 -0.000018795 -0.000221040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218071 RMS 0.000773378 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002746507 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39646 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729127 -0.744152 -0.729463 2 6 0 0.729138 0.744144 -0.729474 3 6 0 1.867673 1.416078 -0.080177 4 6 0 2.892950 0.728916 0.458834 5 6 0 2.892967 -0.728932 0.458796 6 6 0 1.867694 -1.416091 -0.080228 7 6 0 -0.255504 -1.477729 -1.279061 8 6 0 -0.255446 1.477726 -1.279151 9 1 0 1.845261 2.506175 -0.069598 10 1 0 3.743542 1.229388 0.920007 11 1 0 3.743581 -1.229408 0.919925 12 1 0 1.845307 -2.506189 -0.069701 13 1 0 -0.270811 -2.558647 -1.249010 14 1 0 -1.085670 1.071601 -1.841236 15 16 0 -1.917071 0.000101 0.533526 16 8 0 -3.123871 -0.000051 -0.189171 17 8 0 -1.431415 -0.000117 1.850702 18 1 0 -1.085757 -1.071611 -1.841107 19 1 0 -0.270740 2.558644 -1.249126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437784 1.457848 0.000000 6 C 1.472869 2.526746 2.832169 2.437784 1.346818 7 C 1.345248 2.491643 3.784088 4.219280 3.673379 8 C 2.491642 1.345248 2.439051 3.673378 4.219278 9 H 3.499400 2.187674 1.090378 2.129681 3.441338 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470286 3.962612 3.393793 2.184310 1.089339 12 H 2.187674 3.499400 3.922345 3.441338 2.129681 13 H 2.135931 3.489734 4.662373 4.871774 4.034098 14 H 2.797586 2.153316 3.455753 4.608380 4.935749 15 S 3.025131 3.025094 4.087286 4.865496 4.865546 16 O 3.961212 3.961242 5.189683 6.095362 6.095365 17 O 3.446561 3.446625 4.076504 4.600969 4.600963 18 H 2.153320 2.797595 4.244080 4.935760 4.608386 19 H 3.489734 2.135932 2.691599 4.034100 4.871776 6 7 8 9 10 6 C 0.000000 7 C 2.439051 0.000000 8 C 3.784087 2.955455 0.000000 9 H 3.922345 4.663422 2.633191 0.000000 10 H 3.393793 5.306293 4.570544 2.492584 0.000000 11 H 2.134035 4.570545 5.306291 4.305503 2.458796 12 H 1.090379 2.633189 4.663422 5.012364 4.305503 13 H 2.691597 1.081444 4.036514 5.614374 5.930335 14 H 4.244069 2.739398 1.081734 3.713093 5.565128 15 S 4.087388 2.868843 2.868828 4.560626 5.805433 16 O 5.189679 3.405720 3.405840 5.566663 7.064217 17 O 4.076468 3.655342 3.655531 4.550347 5.399820 18 H 3.455754 1.081734 2.739402 4.952742 6.020006 19 H 4.662375 4.036513 1.081443 2.423118 4.752528 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752526 2.423113 0.000000 14 H 6.019993 4.952731 3.767417 0.000000 15 S 5.805513 4.560796 3.526301 2.734747 0.000000 16 O 7.064228 5.566662 3.976132 2.834083 1.406648 17 O 5.399823 4.550302 4.183454 3.859861 1.403857 18 H 5.565132 3.713089 1.796105 2.143212 2.734690 19 H 5.930337 5.614377 5.117291 1.796107 3.526244 16 17 18 19 16 O 0.000000 17 O 2.650564 0.000000 18 H 2.833909 3.859667 0.000000 19 H 3.976278 4.183702 3.767418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467594 0.6510121 0.6297065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8171751807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854804645593E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612491 -0.000012607 -0.000890287 2 6 0.000612529 0.000012625 -0.000890321 3 6 0.000263871 0.000000328 -0.000266858 4 6 -0.000141657 0.000009504 0.000462370 5 6 -0.000141736 -0.000009521 0.000462557 6 6 0.000263741 -0.000000320 -0.000266607 7 6 0.001006016 0.000108775 -0.001668953 8 6 0.001006110 -0.000108726 -0.001668916 9 1 0.000024048 -0.000000248 -0.000029714 10 1 -0.000043403 -0.000002221 0.000084621 11 1 -0.000043421 0.000002221 0.000084653 12 1 0.000024026 0.000000249 -0.000029671 13 1 0.000094530 0.000015984 -0.000191506 14 1 0.000085387 -0.000031001 -0.000125854 15 16 -0.001832216 0.000001216 0.002883463 16 8 -0.000435136 -0.000000641 0.000724850 17 8 -0.001535106 -0.000000647 0.001643524 18 1 0.000085381 0.000031012 -0.000125853 19 1 0.000094546 -0.000015980 -0.000191498 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883463 RMS 0.000704733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64073 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734153 -0.744175 -0.736791 2 6 0 0.734164 0.744168 -0.736803 3 6 0 1.869815 1.416158 -0.082473 4 6 0 2.891798 0.728946 0.462669 5 6 0 2.891815 -0.728962 0.462632 6 6 0 1.869835 -1.416171 -0.082522 7 6 0 -0.247466 -1.476898 -1.292487 8 6 0 -0.247407 1.476894 -1.292577 9 1 0 1.847682 2.506256 -0.072701 10 1 0 3.739814 1.229351 0.928624 11 1 0 3.739851 -1.229371 0.928545 12 1 0 1.847726 -2.506269 -0.072799 13 1 0 -0.261978 -2.557832 -1.266944 14 1 0 -1.077627 1.068421 -1.852881 15 16 0 -1.922464 0.000105 0.542179 16 8 0 -3.126534 -0.000055 -0.184676 17 8 0 -1.441023 -0.000121 1.860773 18 1 0 -1.077715 -1.068429 -1.852751 19 1 0 -0.261905 2.557829 -1.267060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488343 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874756 2.468673 1.346808 0.000000 5 C 2.468674 2.874754 2.437861 1.457908 0.000000 6 C 1.472895 2.526835 2.832329 2.437861 1.346808 7 C 1.345086 2.491087 3.783752 4.219158 3.673545 8 C 2.491086 1.345086 2.439399 3.673544 4.219156 9 H 3.499466 2.187671 1.090366 2.129702 3.441428 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187671 3.499466 3.922502 3.441429 2.129702 13 H 2.136045 3.489492 4.662629 4.872450 4.035171 14 H 2.795302 2.152524 3.455818 4.607966 4.934436 15 S 3.040942 3.040904 4.095946 4.869769 4.869820 16 O 3.970321 3.970353 5.194190 6.096788 6.096789 17 O 3.468767 3.468833 4.091907 4.610811 4.610802 18 H 2.152527 2.795310 4.242050 4.934446 4.607972 19 H 3.489491 2.136046 2.692747 4.035173 4.872451 6 7 8 9 10 6 C 0.000000 7 C 2.439399 0.000000 8 C 3.783752 2.953792 0.000000 9 H 3.922501 4.662942 2.633834 0.000000 10 H 3.393821 5.306176 4.570880 2.492649 0.000000 11 H 2.134036 4.570880 5.306174 4.305544 2.458722 12 H 1.090366 2.633832 4.662942 5.012525 4.305543 13 H 2.692744 1.081334 4.034834 5.614433 5.931071 14 H 4.242040 2.735298 1.081691 3.714006 5.565106 15 S 4.096049 2.890182 2.890165 4.568683 5.807045 16 O 5.194182 3.420138 3.420263 5.571082 7.063824 17 O 4.091867 3.680828 3.681020 4.564628 5.405698 18 H 3.455820 1.081691 2.735302 4.950242 6.018673 19 H 4.662631 4.034832 1.081333 2.424770 4.753907 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753905 2.424765 0.000000 14 H 6.018661 4.950231 3.762754 0.000000 15 S 5.807125 4.568855 3.545868 2.755243 0.000000 16 O 7.063832 5.571076 3.989888 2.850012 1.406451 17 O 5.405697 4.564575 4.208877 3.881374 1.403736 18 H 5.565110 3.714002 1.796362 2.136851 2.755187 19 H 5.931072 5.614436 5.115661 1.796364 3.545808 16 17 18 19 16 O 0.000000 17 O 2.650436 0.000000 18 H 2.849834 3.881177 0.000000 19 H 3.990041 4.209129 3.762756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348285 0.6479588 0.6285145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5081225753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886015664832E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581587 -0.000010269 -0.000846695 2 6 0.000581633 0.000010297 -0.000846745 3 6 0.000257121 -0.000002547 -0.000271540 4 6 -0.000147691 0.000010381 0.000436503 5 6 -0.000147765 -0.000010401 0.000436670 6 6 0.000256988 0.000002555 -0.000271307 7 6 0.000912272 0.000094242 -0.001499710 8 6 0.000912386 -0.000094182 -0.001499720 9 1 0.000024537 -0.000000520 -0.000031713 10 1 -0.000043591 -0.000002305 0.000079816 11 1 -0.000043607 0.000002304 0.000079843 12 1 0.000024515 0.000000520 -0.000031675 13 1 0.000083799 0.000013233 -0.000166800 14 1 0.000078771 -0.000025890 -0.000116959 15 16 -0.001593807 0.000001271 0.002599069 16 8 -0.000400234 -0.000000677 0.000697296 17 8 -0.001499494 -0.000000687 0.001537423 18 1 0.000078763 0.000025902 -0.000116955 19 1 0.000083817 -0.000013229 -0.000166800 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599069 RMS 0.000644556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805146 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88501 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739315 -0.744193 -0.744350 2 6 0 0.739326 0.744186 -0.744362 3 6 0 1.872051 1.416231 -0.084993 4 6 0 2.890529 0.728972 0.466593 5 6 0 2.890545 -0.728988 0.466558 6 6 0 1.872071 -1.416244 -0.085040 7 6 0 -0.239513 -1.476129 -1.305634 8 6 0 -0.239453 1.476127 -1.305725 9 1 0 1.850321 2.506334 -0.076229 10 1 0 3.735847 1.229318 0.937477 11 1 0 3.735883 -1.229339 0.937400 12 1 0 1.850362 -2.506348 -0.076323 13 1 0 -0.253400 -2.557056 -1.283992 14 1 0 -1.069524 1.065540 -1.864629 15 16 0 -1.927596 0.000109 0.550681 16 8 0 -3.129182 -0.000060 -0.180011 17 8 0 -1.451179 -0.000126 1.871030 18 1 0 -1.069613 -1.065547 -1.864498 19 1 0 -0.253325 2.557053 -1.284108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874773 2.468667 1.346800 0.000000 5 C 2.468668 2.874772 2.437930 1.457960 0.000000 6 C 1.472915 2.526910 2.832475 2.437930 1.346800 7 C 1.344943 2.490573 3.783440 4.219054 3.673710 8 C 2.490572 1.344943 2.439718 3.673709 4.219052 9 H 3.499521 2.187664 1.090355 2.129720 3.441510 10 H 3.962637 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962635 3.393847 2.184322 1.089330 12 H 2.187664 3.499521 3.922649 3.441511 2.129720 13 H 2.136157 3.489256 4.662848 4.873070 4.036167 14 H 2.793217 2.151791 3.455858 4.607591 4.933245 15 S 3.056715 3.056676 4.104486 4.873668 4.873719 16 O 3.979633 3.979667 5.198773 6.098073 6.098073 17 O 3.491720 3.491789 4.108036 4.621088 4.621076 18 H 2.151795 2.793224 4.240195 4.933255 4.607596 19 H 3.489255 2.136158 2.693804 4.036168 4.873071 6 7 8 9 10 6 C 0.000000 7 C 2.439718 0.000000 8 C 3.783439 2.952256 0.000000 9 H 3.922648 4.662494 2.634415 0.000000 10 H 3.393847 5.306079 4.571200 2.492705 0.000000 11 H 2.134037 4.571201 5.306077 4.305583 2.458656 12 H 1.090355 2.634413 4.662495 5.012682 4.305582 13 H 2.693801 1.081232 4.033265 5.614468 5.931748 14 H 4.240185 2.731571 1.081653 3.714802 5.565088 15 S 4.104591 2.911153 2.911134 4.576771 5.808197 16 O 5.198761 3.434530 3.434660 5.575682 7.063198 17 O 4.107991 3.706470 3.706666 4.579745 5.411866 18 H 3.455860 1.081653 2.731575 4.947955 6.017467 19 H 4.662849 4.033264 1.081232 2.426287 4.755188 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755186 2.426283 0.000000 14 H 6.017456 4.947945 3.758510 0.000000 15 S 5.808278 4.576945 3.564835 2.775816 0.000000 16 O 7.063204 5.575669 4.003388 2.866292 1.406314 17 O 5.411861 4.579684 4.233996 3.903390 1.403672 18 H 5.565093 3.714799 1.796605 2.131088 2.775761 19 H 5.931749 5.614470 5.114109 1.796607 3.564772 16 17 18 19 16 O 0.000000 17 O 2.649993 0.000000 18 H 2.866109 3.903189 0.000000 19 H 4.003549 4.234255 3.758512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230090 0.6449201 0.6273122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1993911611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914711190620E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548965 -0.000008525 -0.000799324 2 6 0.000549019 0.000008563 -0.000799384 3 6 0.000248150 -0.000005173 -0.000269300 4 6 -0.000149326 0.000011101 0.000406797 5 6 -0.000149395 -0.000011123 0.000406947 6 6 0.000248016 0.000005184 -0.000269084 7 6 0.000831645 0.000079278 -0.001352756 8 6 0.000831780 -0.000079209 -0.001352811 9 1 0.000024484 -0.000000809 -0.000032388 10 1 -0.000043055 -0.000002360 0.000074380 11 1 -0.000043070 0.000002359 0.000074403 12 1 0.000024462 0.000000810 -0.000032354 13 1 0.000075119 0.000010778 -0.000146242 14 1 0.000072860 -0.000021308 -0.000108758 15 16 -0.001400625 0.000001321 0.002359029 16 8 -0.000364825 -0.000000709 0.000659655 17 8 -0.001452192 -0.000000723 0.001436189 18 1 0.000072850 0.000021319 -0.000108750 19 1 0.000075139 -0.000010773 -0.000146248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359029 RMS 0.000591683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997362 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12929 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744578 -0.744207 -0.752077 2 6 0 0.744590 0.744201 -0.752090 3 6 0 1.874361 1.416296 -0.087688 4 6 0 2.889169 0.728994 0.470551 5 6 0 2.889185 -0.729011 0.470517 6 6 0 1.874380 -1.416308 -0.087732 7 6 0 -0.231621 -1.475438 -1.318532 8 6 0 -0.231560 1.475436 -1.318624 9 1 0 1.853132 2.506408 -0.080079 10 1 0 3.731699 1.229289 0.946451 11 1 0 3.731735 -1.229310 0.946377 12 1 0 1.853171 -2.506421 -0.080169 13 1 0 -0.245006 -2.556341 -1.300272 14 1 0 -1.061358 1.062959 -1.876472 15 16 0 -1.932525 0.000114 0.559075 16 8 0 -3.131785 -0.000065 -0.175256 17 8 0 -1.461806 -0.000132 1.881445 18 1 0 -1.061448 -1.062964 -1.876341 19 1 0 -0.244928 2.556339 -1.300390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488407 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468665 2.874788 2.437991 1.458005 0.000000 6 C 1.472931 2.526973 2.832604 2.437991 1.346792 7 C 1.344818 2.490109 3.783156 4.218966 3.673864 8 C 2.490108 1.344818 2.440001 3.673863 4.218964 9 H 3.499567 2.187656 1.090345 2.129733 3.441583 10 H 3.962648 3.470327 2.134038 1.089326 2.184326 11 H 3.470328 3.962646 3.393870 2.184327 1.089326 12 H 2.187656 3.499567 3.922781 3.441583 2.129733 13 H 2.136264 3.489037 4.663038 4.873633 4.037076 14 H 2.791329 2.151114 3.455872 4.607246 4.932170 15 S 3.072460 3.072420 4.112938 4.877278 4.877330 16 O 3.989068 3.989105 5.203389 6.099220 6.099218 17 O 3.515283 3.515355 4.124774 4.631763 4.631749 18 H 2.151117 2.791337 4.238513 4.932180 4.607252 19 H 3.489036 2.136264 2.694761 4.037077 4.873633 6 7 8 9 10 6 C 0.000000 7 C 2.440001 0.000000 8 C 3.783155 2.950874 0.000000 9 H 3.922781 4.662087 2.634926 0.000000 10 H 3.393870 5.305997 4.571496 2.492751 0.000000 11 H 2.134038 4.571497 5.305995 4.305618 2.458599 12 H 1.090345 2.634925 4.662088 5.012828 4.305617 13 H 2.694759 1.081140 4.031841 5.614488 5.932364 14 H 4.238504 2.728227 1.081618 3.715485 5.565066 15 S 4.113044 2.931849 2.931827 4.584891 5.808991 16 O 5.203373 3.448878 3.449015 5.580401 7.062362 17 O 4.124724 3.732257 3.732459 4.595556 5.418320 18 H 3.455873 1.081618 2.728230 4.945883 6.016381 19 H 4.663039 4.031840 1.081139 2.427656 4.756356 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756355 2.427652 0.000000 14 H 6.016371 4.945873 3.754699 0.000000 15 S 5.809073 4.585068 3.583344 2.796509 0.000000 16 O 7.062366 5.580381 4.016678 2.882851 1.406224 17 O 5.418311 4.595486 4.258889 3.925871 1.403653 18 H 5.565071 3.715482 1.796832 2.125923 2.796455 19 H 5.932365 5.614490 5.112680 1.796834 3.583278 16 17 18 19 16 O 0.000000 17 O 2.649311 0.000000 18 H 2.882662 3.925666 0.000000 19 H 4.016849 4.259156 3.754701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113061 0.6418960 0.6260968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8911732589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941154975737E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515868 -0.000007259 -0.000750032 2 6 0.000515929 0.000007303 -0.000750102 3 6 0.000237333 -0.000007361 -0.000261562 4 6 -0.000147073 0.000011594 0.000374611 5 6 -0.000147140 -0.000011616 0.000374746 6 6 0.000237196 0.000007374 -0.000261361 7 6 0.000762160 0.000065602 -0.001225517 8 6 0.000762317 -0.000065525 -0.001225613 9 1 0.000023947 -0.000001074 -0.000031976 10 1 -0.000041878 -0.000002384 0.000068567 11 1 -0.000041892 0.000002382 0.000068588 12 1 0.000023926 0.000001075 -0.000031943 13 1 0.000067996 0.000008707 -0.000129166 14 1 0.000067668 -0.000017391 -0.000101344 15 16 -0.001245932 0.000001367 0.002157060 16 8 -0.000329390 -0.000000738 0.000614920 17 8 -0.001396711 -0.000000756 0.001340635 18 1 0.000067657 0.000017402 -0.000101334 19 1 0.000068019 -0.000008702 -0.000129177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157060 RMS 0.000545076 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003248737 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37358 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749915 -0.744217 -0.759914 2 6 0 0.749928 0.744211 -0.759928 3 6 0 1.876725 1.416351 -0.090507 4 6 0 2.887751 0.729014 0.474490 5 6 0 2.887766 -0.729031 0.474457 6 6 0 1.876742 -1.416364 -0.090549 7 6 0 -0.223768 -1.474827 -1.331216 8 6 0 -0.223705 1.474826 -1.331309 9 1 0 1.856069 2.506474 -0.084146 10 1 0 3.727432 1.229263 0.955438 11 1 0 3.727466 -1.229285 0.955367 12 1 0 1.856106 -2.506487 -0.084232 13 1 0 -0.236736 -2.555695 -1.315904 14 1 0 -1.053115 1.060659 -1.888419 15 16 0 -1.937309 0.000120 0.567404 16 8 0 -3.134318 -0.000072 -0.170488 17 8 0 -1.472834 -0.000138 1.891995 18 1 0 -1.053207 -1.060663 -1.888286 19 1 0 -0.236655 2.555694 -1.316023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874806 2.468665 1.346785 0.000000 5 C 2.468666 2.874805 2.438043 1.458045 0.000000 6 C 1.472945 2.527026 2.832715 2.438043 1.346785 7 C 1.344706 2.489696 3.782901 4.218891 3.674005 8 C 2.489695 1.344706 2.440249 3.674004 4.218889 9 H 3.499605 2.187647 1.090337 2.129743 3.441646 10 H 3.962659 3.470344 2.134039 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499605 3.922898 3.441646 2.129743 13 H 2.136365 3.488839 4.663203 4.874140 4.037896 14 H 2.789627 2.150487 3.455860 4.606925 4.931198 15 S 3.088200 3.088158 4.121336 4.880689 4.880742 16 O 3.998554 3.998595 5.207994 6.100236 6.100232 17 O 3.539334 3.539409 4.142017 4.642810 4.642793 18 H 2.150491 2.789634 4.236993 4.931207 4.606930 19 H 3.488838 2.136365 2.695620 4.037897 4.874141 6 7 8 9 10 6 C 0.000000 7 C 2.440248 0.000000 8 C 3.782900 2.949652 0.000000 9 H 3.922897 4.661723 2.635370 0.000000 10 H 3.393889 5.305928 4.571761 2.492789 0.000000 11 H 2.134038 4.571761 5.305926 4.305648 2.458548 12 H 1.090337 2.635369 4.661724 5.012961 4.305648 13 H 2.695618 1.081055 4.030571 5.614501 5.932919 14 H 4.236984 2.725248 1.081586 3.716065 5.565032 15 S 4.121445 2.952363 2.952339 4.593044 5.809531 16 O 5.207974 3.463162 3.463307 5.585176 7.061344 17 O 4.141960 3.758186 3.758394 4.611923 5.425065 18 H 3.455862 1.081586 2.725252 4.944014 6.015400 19 H 4.663204 4.030570 1.081054 2.428877 4.757409 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757408 2.428873 0.000000 14 H 6.015390 4.944005 3.751302 0.000000 15 S 5.809615 4.593224 3.601526 2.817376 0.000000 16 O 7.061345 5.585149 4.029786 2.899628 1.406170 17 O 5.425052 4.611843 4.283623 3.948795 1.403666 18 H 5.565036 3.716063 1.797044 2.121321 2.817322 19 H 5.932920 5.614502 5.111389 1.797046 3.601455 16 17 18 19 16 O 0.000000 17 O 2.648464 0.000000 18 H 2.899432 3.948585 0.000000 19 H 4.029968 4.283900 3.751304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997245 0.6388844 0.6248656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5836022193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965577709803E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483216 -0.000006371 -0.000700435 2 6 0.000483286 0.000006423 -0.000700520 3 6 0.000225172 -0.000009039 -0.000249907 4 6 -0.000141635 0.000011829 0.000341300 5 6 -0.000141699 -0.000011851 0.000341421 6 6 0.000225033 0.000009056 -0.000249722 7 6 0.000702119 0.000053893 -0.001115371 8 6 0.000702295 -0.000053811 -0.001115500 9 1 0.000023023 -0.000001285 -0.000030742 10 1 -0.000040176 -0.000002376 0.000062618 11 1 -0.000040186 0.000002374 0.000062630 12 1 0.000023006 0.000001286 -0.000030720 13 1 0.000062079 0.000007023 -0.000114962 14 1 0.000063154 -0.000014142 -0.000094711 15 16 -0.001123059 0.000001408 0.001986969 16 8 -0.000294523 -0.000000759 0.000565953 17 8 -0.001336344 -0.000000790 0.001251374 18 1 0.000063141 0.000014149 -0.000094699 19 1 0.000062099 -0.000007017 -0.000114977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986969 RMS 0.000503869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517678 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61788 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755302 -0.744225 -0.767811 2 6 0 0.755316 0.744220 -0.767825 3 6 0 1.879123 1.416399 -0.093408 4 6 0 2.886305 0.729031 0.478361 5 6 0 2.886318 -0.729049 0.478330 6 6 0 1.879139 -1.416411 -0.093448 7 6 0 -0.215933 -1.474291 -1.343720 8 6 0 -0.215867 1.474291 -1.343814 9 1 0 1.859086 2.506532 -0.088333 10 1 0 3.723102 1.229240 0.964342 11 1 0 3.723134 -1.229263 0.964274 12 1 0 1.859120 -2.506545 -0.088415 13 1 0 -0.228543 -2.555118 -1.330994 14 1 0 -1.044778 1.058613 -1.900484 15 16 0 -1.942003 0.000126 0.575710 16 8 0 -3.136755 -0.000078 -0.165775 17 8 0 -1.484203 -0.000145 1.902661 18 1 0 -1.044872 -1.058616 -1.900348 19 1 0 -0.228459 2.555118 -1.331116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832810 2.438088 1.346777 7 C 1.344606 2.489331 3.782674 4.218825 3.674128 8 C 2.489330 1.344606 2.440462 3.674127 4.218824 9 H 3.499636 2.187639 1.090330 2.129749 3.441700 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393905 2.184333 1.089319 12 H 2.187639 3.499636 3.922998 3.441700 2.129749 13 H 2.136460 3.488663 4.663349 4.874596 4.038632 14 H 2.788093 2.149907 3.455826 4.606619 4.930316 15 S 3.103958 3.103915 4.129716 4.883987 4.884042 16 O 4.008030 4.008074 5.212550 6.101127 6.101121 17 O 3.563770 3.563849 4.159669 4.654209 4.654189 18 H 2.149910 2.788100 4.235620 4.930324 4.606624 19 H 3.488663 2.136460 2.696388 4.038633 4.874596 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948582 0.000000 9 H 3.922998 4.661400 2.635752 0.000000 10 H 3.393905 5.305867 4.571993 2.492821 0.000000 11 H 2.134039 4.571993 5.305865 4.305673 2.458503 12 H 1.090330 2.635751 4.661401 5.013078 4.305673 13 H 2.696386 1.080976 4.029450 5.614509 5.933417 14 H 4.235612 2.722604 1.081555 3.716556 5.564982 15 S 4.129827 2.972782 2.972756 4.601228 5.809920 16 O 5.212525 3.477364 3.477517 5.589948 7.060171 17 O 4.159606 3.784257 3.784473 4.628722 5.432113 18 H 3.455828 1.081555 2.722608 4.942333 6.014509 19 H 4.663350 4.029448 1.080976 2.429962 4.758352 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758351 2.429958 0.000000 14 H 6.014499 4.942324 3.748281 0.000000 15 S 5.810005 4.601412 3.619494 2.838475 0.000000 16 O 7.060169 5.589913 4.042729 2.916574 1.406141 17 O 5.432095 4.628632 4.308259 3.972149 1.403702 18 H 5.564986 3.716554 1.797242 2.117228 2.838422 19 H 5.933418 5.614511 5.110237 1.797244 3.619420 16 17 18 19 16 O 0.000000 17 O 2.647519 0.000000 18 H 2.916371 3.971933 0.000000 19 H 4.042924 4.308547 3.748283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882681 0.6358825 0.6236159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2767572936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000313 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988184515251E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451723 -0.000005758 -0.000651912 2 6 0.000451797 0.000005814 -0.000652000 3 6 0.000212169 -0.000010219 -0.000235786 4 6 -0.000133751 0.000011789 0.000308052 5 6 -0.000133811 -0.000011808 0.000308159 6 6 0.000212039 0.000010235 -0.000235620 7 6 0.000650053 0.000044233 -0.001019836 8 6 0.000650244 -0.000044149 -0.001019995 9 1 0.000021831 -0.000001428 -0.000028973 10 1 -0.000038085 -0.000002338 0.000056741 11 1 -0.000038096 0.000002336 0.000056757 12 1 0.000021811 0.000001429 -0.000028945 13 1 0.000057102 0.000005678 -0.000103102 14 1 0.000059255 -0.000011484 -0.000088806 15 16 -0.001025719 0.000001453 0.001843003 16 8 -0.000260896 -0.000000785 0.000515336 17 8 -0.001274032 -0.000000821 0.001168841 18 1 0.000059239 0.000011495 -0.000088792 19 1 0.000057129 -0.000005673 -0.000103122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843003 RMS 0.000467354 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003771944 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86217 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760722 -0.744231 -0.775726 2 6 0 0.760737 0.744226 -0.775742 3 6 0 1.881541 1.416438 -0.096352 4 6 0 2.884858 0.729047 0.482125 5 6 0 2.884871 -0.729064 0.482095 6 6 0 1.881555 -1.416450 -0.096390 7 6 0 -0.208097 -1.473824 -1.356075 8 6 0 -0.208029 1.473825 -1.356171 9 1 0 1.862141 2.506582 -0.092558 10 1 0 3.718762 1.229220 0.973082 11 1 0 3.718793 -1.229243 0.973016 12 1 0 1.862172 -2.506595 -0.092636 13 1 0 -0.220392 -2.554607 -1.345635 14 1 0 -1.036328 1.056794 -1.912683 15 16 0 -1.946654 0.000133 0.584029 16 8 0 -3.139075 -0.000086 -0.161174 17 8 0 -1.495862 -0.000153 1.913428 18 1 0 -1.036425 -1.056795 -1.912545 19 1 0 -0.220304 2.554608 -1.345760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874838 2.468674 1.346770 0.000000 5 C 2.468675 2.874837 2.438125 1.458111 0.000000 6 C 1.472971 2.527108 2.832889 2.438125 1.346769 7 C 1.344515 2.489010 3.782474 4.218766 3.674233 8 C 2.489010 1.344515 2.440644 3.674232 4.218765 9 H 3.499661 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470378 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499661 3.923083 3.441746 2.129752 13 H 2.136549 3.488509 4.663479 4.875004 4.039290 14 H 2.786710 2.149367 3.455773 4.606325 4.929509 15 S 3.119759 3.119715 4.138106 4.887250 4.887306 16 O 4.017442 4.017490 5.217023 6.101905 6.101896 17 O 3.588506 3.588590 4.177655 4.665949 4.665925 18 H 2.149370 2.786717 4.234379 4.929517 4.606330 19 H 3.488508 2.136549 2.697073 4.039291 4.875005 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782473 2.947649 0.000000 9 H 3.923082 4.661115 2.636079 0.000000 10 H 3.393917 5.305812 4.572192 2.492847 0.000000 11 H 2.134038 4.572193 5.305811 4.305694 2.458463 12 H 1.090323 2.636077 4.661115 5.013177 4.305694 13 H 2.697071 1.080903 4.028465 5.614515 5.933863 14 H 4.234371 2.720259 1.081527 3.716970 5.564913 15 S 4.138220 2.993181 2.993152 4.609445 5.810246 16 O 5.216992 3.491464 3.491627 5.594663 7.058871 17 O 4.177585 3.810472 3.810696 4.645846 5.439478 18 H 3.455775 1.081527 2.720263 4.940819 6.013694 19 H 4.663479 4.028464 1.080903 2.430925 4.759194 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759192 2.430922 0.000000 14 H 6.013685 4.940811 3.745599 0.000000 15 S 5.810333 4.609633 3.637345 2.859859 0.000000 16 O 7.058865 5.594618 4.055519 2.933653 1.406128 17 O 5.439455 4.645744 4.332846 3.995928 1.403751 18 H 5.564917 3.716968 1.797426 2.113589 2.859807 19 H 5.933864 5.614517 5.109215 1.797427 3.637267 16 17 18 19 16 O 0.000000 17 O 2.646531 0.000000 18 H 2.933440 3.995704 0.000000 19 H 4.055728 4.333147 3.745601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769411 0.6328872 0.6223449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9706820844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100916093370E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421880 -0.000005379 -0.000605540 2 6 0.000421948 0.000005438 -0.000605618 3 6 0.000198916 -0.000010956 -0.000220514 4 6 -0.000124211 0.000011517 0.000275883 5 6 -0.000124265 -0.000011535 0.000275977 6 6 0.000198781 0.000010971 -0.000220349 7 6 0.000604732 0.000036440 -0.000936701 8 6 0.000604952 -0.000036350 -0.000936903 9 1 0.000020469 -0.000001502 -0.000026899 10 1 -0.000035738 -0.000002275 0.000051108 11 1 -0.000035753 0.000002272 0.000051128 12 1 0.000020443 0.000001503 -0.000026868 13 1 0.000052875 0.000004616 -0.000093133 14 1 0.000055887 -0.000009327 -0.000083538 15 16 -0.000948389 0.000001502 0.001720172 16 8 -0.000229014 -0.000000813 0.000465342 17 8 -0.001212292 -0.000000853 0.001093135 18 1 0.000055869 0.000009341 -0.000083519 19 1 0.000052910 -0.000004610 -0.000093160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720172 RMS 0.000434972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003993469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10647 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766160 -0.744235 -0.783627 2 6 0 0.766176 0.744231 -0.783644 3 6 0 1.883966 1.416471 -0.099307 4 6 0 2.883438 0.729060 0.485749 5 6 0 2.883450 -0.729078 0.485720 6 6 0 1.883978 -1.416482 -0.099343 7 6 0 -0.200247 -1.473419 -1.368304 8 6 0 -0.200176 1.473421 -1.368404 9 1 0 1.865201 2.506624 -0.096754 10 1 0 3.714459 1.229202 0.981593 11 1 0 3.714488 -1.229226 0.981529 12 1 0 1.865228 -2.506636 -0.096828 13 1 0 -0.212255 -2.554155 -1.359901 14 1 0 -1.027751 1.055175 -1.925030 15 16 0 -1.951304 0.000141 0.592388 16 8 0 -3.141263 -0.000094 -0.156730 17 8 0 -1.507775 -0.000162 1.924286 18 1 0 -1.027850 -1.055174 -1.924889 19 1 0 -0.212162 2.554157 -1.360030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472983 0.000000 4 C 2.874853 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472983 2.527139 2.832954 2.438156 1.346762 7 C 1.344433 2.488729 3.782296 4.218713 3.674321 8 C 2.488728 1.344433 2.440799 3.674320 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499681 3.923152 3.441784 2.129753 13 H 2.136632 3.488373 4.663594 4.875370 4.039877 14 H 2.785461 2.148866 3.455705 4.606040 4.928769 15 S 3.135622 3.135576 4.146533 4.890544 4.890602 16 O 4.026748 4.026801 5.221387 6.102579 6.102568 17 O 3.613477 3.613566 4.195914 4.678024 4.677997 18 H 2.148868 2.785468 4.233256 4.928777 4.606044 19 H 3.488373 2.136633 2.697685 4.039878 4.875371 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946840 0.000000 9 H 3.923152 4.660864 2.636358 0.000000 10 H 3.393925 5.305761 4.572362 2.492869 0.000000 11 H 2.134038 4.572363 5.305759 4.305709 2.458427 12 H 1.090318 2.636357 4.660864 5.013260 4.305709 13 H 2.697683 1.080835 4.027603 5.614520 5.934261 14 H 4.233248 2.718179 1.081500 3.717319 5.564827 15 S 4.146650 3.013618 3.013588 4.617692 5.810589 16 O 5.221350 3.505449 3.505623 5.599278 7.057469 17 O 4.195835 3.836830 3.837065 4.663212 5.447177 18 H 3.455706 1.081500 2.718182 4.939456 6.012945 19 H 4.663594 4.027602 1.080835 2.431781 4.759943 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759941 2.431778 0.000000 14 H 6.012937 4.939448 3.743216 0.000000 15 S 5.810678 4.617885 3.655154 2.881570 0.000000 16 O 7.057459 5.599223 4.068161 2.950833 1.406123 17 O 5.447149 4.663096 4.357423 4.020124 1.403805 18 H 5.564830 3.717318 1.797596 2.110350 2.881517 19 H 5.934262 5.614522 5.108312 1.797598 3.655073 16 17 18 19 16 O 0.000000 17 O 2.645545 0.000000 18 H 2.950609 4.019891 0.000000 19 H 4.068387 4.357740 3.743219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657482 0.6298957 0.6210499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6654103936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102867690856E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394022 -0.000005153 -0.000562040 2 6 0.000394107 0.000005221 -0.000562143 3 6 0.000185919 -0.000011324 -0.000205168 4 6 -0.000113744 0.000011064 0.000245591 5 6 -0.000113803 -0.000011084 0.000245686 6 6 0.000185776 0.000011341 -0.000205004 7 6 0.000565141 0.000030223 -0.000864118 8 6 0.000565385 -0.000030129 -0.000864346 9 1 0.000019033 -0.000001518 -0.000024710 10 1 -0.000033262 -0.000002191 0.000045840 11 1 -0.000033274 0.000002189 0.000045852 12 1 0.000019011 0.000001518 -0.000024685 13 1 0.000049251 0.000003777 -0.000084685 14 1 0.000052969 -0.000007585 -0.000078809 15 16 -0.000886280 0.000001556 0.001614232 16 8 -0.000199406 -0.000000839 0.000417737 17 8 -0.001153076 -0.000000889 0.001024273 18 1 0.000052948 0.000007596 -0.000078788 19 1 0.000049283 -0.000003772 -0.000084715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614232 RMS 0.000406254 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004167576 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35077 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771605 -0.744237 -0.791487 2 6 0 0.771622 0.744234 -0.791506 3 6 0 1.886390 1.416497 -0.102253 4 6 0 2.882064 0.729072 0.489209 5 6 0 2.882075 -0.729090 0.489181 6 6 0 1.886399 -1.416508 -0.102287 7 6 0 -0.192374 -1.473068 -1.380426 8 6 0 -0.192299 1.473072 -1.380529 9 1 0 1.868239 2.506657 -0.100873 10 1 0 3.710230 1.229185 0.989826 11 1 0 3.710258 -1.229210 0.989764 12 1 0 1.868263 -2.506669 -0.100943 13 1 0 -0.204113 -2.553756 -1.373847 14 1 0 -1.019036 1.053734 -1.937530 15 16 0 -1.955981 0.000149 0.600808 16 8 0 -3.143310 -0.000103 -0.152471 17 8 0 -1.519914 -0.000172 1.935224 18 1 0 -1.019139 -1.053731 -1.937385 19 1 0 -0.204015 2.553760 -1.373983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874867 2.468688 1.346755 0.000000 5 C 2.468689 2.874866 2.438182 1.458162 0.000000 6 C 1.472995 2.527164 2.833006 2.438182 1.346754 7 C 1.344358 2.488482 3.782138 4.218663 3.674393 8 C 2.488482 1.344358 2.440930 3.674393 4.218662 9 H 3.499695 2.187619 1.090312 2.129752 3.441815 10 H 3.962700 3.470408 2.134037 1.089307 2.184337 11 H 3.470409 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923208 3.441815 2.129753 13 H 2.136710 3.488255 4.663697 4.875698 4.040401 14 H 2.784333 2.148399 3.455624 4.605762 4.928088 15 S 3.151559 3.151511 4.155015 4.893921 4.893980 16 O 4.035918 4.035975 5.225625 6.103161 6.103147 17 O 3.638633 3.638727 4.214401 4.690434 4.690402 18 H 2.148402 2.784339 4.232237 4.928096 4.605766 19 H 3.488254 2.136710 2.698231 4.040402 4.875698 6 7 8 9 10 6 C 0.000000 7 C 2.440929 0.000000 8 C 3.782138 2.946140 0.000000 9 H 3.923208 4.660643 2.636596 0.000000 10 H 3.393930 5.305712 4.572504 2.492888 0.000000 11 H 2.134037 4.572505 5.305711 4.305720 2.458394 12 H 1.090312 2.636595 4.660643 5.013326 4.305720 13 H 2.698230 1.080772 4.026851 5.614525 5.934617 14 H 4.232230 2.716333 1.081475 3.717614 5.564723 15 S 4.155135 3.034134 3.034101 4.625970 5.811008 16 O 5.225581 3.519307 3.519494 5.603761 7.055990 17 O 4.214313 3.863331 3.863577 4.680755 5.455227 18 H 3.455625 1.081475 2.716337 4.938228 6.012254 19 H 4.663697 4.026850 1.080771 2.432542 4.760609 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760608 2.432539 0.000000 14 H 6.012246 4.938220 3.741099 0.000000 15 S 5.811099 4.626169 3.672974 2.903630 0.000000 16 O 7.055975 5.603694 4.080659 2.968089 1.406122 17 O 5.455193 4.680625 4.382018 4.044728 1.403860 18 H 5.564727 3.717612 1.797753 2.107465 2.903577 19 H 5.934618 5.614526 5.107516 1.797755 3.672889 16 17 18 19 16 O 0.000000 17 O 2.644595 0.000000 18 H 2.967853 4.044486 0.000000 19 H 4.080902 4.382352 3.741102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546956 0.6269058 0.6197285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3609824528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104688891259E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368419 -0.000005046 -0.000521988 2 6 0.000368509 0.000005116 -0.000522098 3 6 0.000173540 -0.000011411 -0.000190432 4 6 -0.000102948 0.000010485 0.000217667 5 6 -0.000103007 -0.000010503 0.000217756 6 6 0.000173394 0.000011429 -0.000190275 7 6 0.000530402 0.000025296 -0.000800483 8 6 0.000530665 -0.000025200 -0.000800740 9 1 0.000017612 -0.000001489 -0.000022560 10 1 -0.000030772 -0.000002094 0.000041019 11 1 -0.000030783 0.000002091 0.000041031 12 1 0.000017590 0.000001490 -0.000022536 13 1 0.000046112 0.000003112 -0.000077473 14 1 0.000050433 -0.000006171 -0.000074539 15 16 -0.000835599 0.000001618 0.001521876 16 8 -0.000172362 -0.000000868 0.000373798 17 8 -0.001097762 -0.000000928 0.000961997 18 1 0.000050411 0.000006182 -0.000074515 19 1 0.000046147 -0.000003107 -0.000077505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521876 RMS 0.000380805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004296223 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59507 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.777049 -0.744238 -0.799289 2 6 0 0.777068 0.744236 -0.799309 3 6 0 1.888806 1.416518 -0.105175 4 6 0 2.880753 0.729083 0.492489 5 6 0 2.880763 -0.729101 0.492463 6 6 0 1.888814 -1.416529 -0.105206 7 6 0 -0.184471 -1.472765 -1.392450 8 6 0 -0.184393 1.472771 -1.392558 9 1 0 1.871240 2.506683 -0.104885 10 1 0 3.706104 1.229169 0.997751 11 1 0 3.706130 -1.229195 0.997691 12 1 0 1.871260 -2.506694 -0.104950 13 1 0 -0.195956 -2.553406 -1.387516 14 1 0 -1.010178 1.052450 -1.950183 15 16 0 -1.960706 0.000159 0.609297 16 8 0 -3.145209 -0.000114 -0.148414 17 8 0 -1.532260 -0.000183 1.946234 18 1 0 -1.010285 -1.052445 -1.950033 19 1 0 -0.195851 2.553411 -1.387657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833047 2.438202 1.346747 7 C 1.344289 2.488266 3.781999 4.218617 3.674452 8 C 2.488265 1.344289 2.441039 3.674451 4.218616 9 H 3.499705 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129750 13 H 2.136782 3.488152 4.663789 4.875991 4.040867 14 H 2.783312 2.147965 3.455533 4.605492 4.927461 15 S 3.167577 3.167528 4.163567 4.897418 4.897479 16 O 4.044931 4.044994 5.229725 6.103663 6.103645 17 O 3.663936 3.664037 4.233086 4.703179 4.703143 18 H 2.147968 2.783318 4.231313 4.927468 4.605496 19 H 3.488151 2.136782 2.698719 4.040868 4.875991 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781998 2.945536 0.000000 9 H 3.923251 4.660449 2.636798 0.000000 10 H 3.393932 5.305665 4.572623 2.492904 0.000000 11 H 2.134037 4.572623 5.305664 4.305726 2.458364 12 H 1.090307 2.636797 4.660449 5.013377 4.305726 13 H 2.698717 1.080713 4.026196 5.614529 5.934934 14 H 4.231306 2.714695 1.081451 3.717860 5.564607 15 S 4.163691 3.054752 3.054717 4.634278 5.811548 16 O 5.229673 3.533029 3.533230 5.608091 7.054453 17 O 4.232989 3.889968 3.890228 4.698434 5.463642 18 H 3.455535 1.081451 2.714699 4.937120 6.011615 19 H 4.663789 4.026195 1.080712 2.433219 4.761201 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761200 2.433216 0.000000 14 H 6.011608 4.937112 3.739218 0.000000 15 S 5.811643 4.634483 3.690840 2.926048 0.000000 16 O 7.054434 5.608012 4.093014 2.985400 1.406120 17 O 5.463601 4.698288 4.406648 4.069726 1.403911 18 H 5.564611 3.717859 1.797899 2.104896 2.925995 19 H 5.934935 5.614530 5.106816 1.797900 3.690750 16 17 18 19 16 O 0.000000 17 O 2.643701 0.000000 18 H 2.985151 4.069473 0.000000 19 H 4.093278 4.407002 3.739220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437903 0.6239159 0.6183786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0574552769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106394074180E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345172 -0.000005012 -0.000485618 2 6 0.000345265 0.000005083 -0.000485736 3 6 0.000162073 -0.000011291 -0.000176808 4 6 -0.000092316 0.000009822 0.000192405 5 6 -0.000092374 -0.000009838 0.000192488 6 6 0.000161926 0.000011309 -0.000176656 7 6 0.000499810 0.000021399 -0.000744511 8 6 0.000500095 -0.000021303 -0.000744795 9 1 0.000016260 -0.000001432 -0.000020540 10 1 -0.000028359 -0.000001989 0.000036688 11 1 -0.000028369 0.000001986 0.000036698 12 1 0.000016238 0.000001433 -0.000020518 13 1 0.000043372 0.000002586 -0.000071271 14 1 0.000048212 -0.000005026 -0.000070653 15 16 -0.000793399 0.000001688 0.001440520 16 8 -0.000148041 -0.000000900 0.000334290 17 8 -0.001047161 -0.000000971 0.000905949 18 1 0.000048188 0.000005036 -0.000070627 19 1 0.000043409 -0.000002580 -0.000071307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440520 RMS 0.000358270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004382860 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83936 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782488 -0.744237 -0.807021 2 6 0 0.782509 0.744236 -0.807043 3 6 0 1.891214 1.416534 -0.108064 4 6 0 2.879517 0.729092 0.495583 5 6 0 2.879527 -0.729111 0.495558 6 6 0 1.891219 -1.416544 -0.108092 7 6 0 -0.176538 -1.472504 -1.404383 8 6 0 -0.176455 1.472511 -1.404495 9 1 0 1.874192 2.506702 -0.108772 10 1 0 3.702100 1.229155 1.005351 11 1 0 3.702125 -1.229182 1.005294 12 1 0 1.874209 -2.506713 -0.108833 13 1 0 -0.187778 -2.553097 -1.400935 14 1 0 -1.001179 1.051306 -1.962979 15 16 0 -1.965490 0.000170 0.617860 16 8 0 -3.146960 -0.000125 -0.144566 17 8 0 -1.544803 -0.000195 1.957307 18 1 0 -1.001291 -1.051299 -1.962823 19 1 0 -0.187665 2.553104 -1.401084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468707 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488076 3.781875 4.218574 3.674498 8 C 2.488076 1.344226 2.441131 3.674498 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.136849 3.488061 4.663871 4.876253 4.041283 14 H 2.782388 2.147562 3.455436 4.605231 4.926882 15 S 3.183679 3.183627 4.172196 4.901059 4.901122 16 O 4.053778 4.053847 5.233684 6.104095 6.104074 17 O 3.689362 3.689470 4.251951 4.716260 4.716219 18 H 2.147565 2.782394 4.230475 4.926889 4.605235 19 H 3.488061 2.136849 2.699154 4.041284 4.876254 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945016 0.000000 9 H 3.923283 4.660278 2.636969 0.000000 10 H 3.393931 5.305621 4.572720 2.492918 0.000000 11 H 2.134036 4.572720 5.305620 4.305729 2.458337 12 H 1.090302 2.636968 4.660278 5.013416 4.305729 13 H 2.699152 1.080657 4.025626 5.614533 5.935216 14 H 4.230468 2.713242 1.081429 3.718067 5.564481 15 S 4.172324 3.075481 3.075444 4.642614 5.812240 16 O 5.233624 3.546611 3.546827 5.612258 7.052876 17 O 4.251843 3.916734 3.917009 4.716222 5.472432 18 H 3.455438 1.081429 2.713246 4.936121 6.011025 19 H 4.663871 4.025625 1.080656 2.433820 4.761727 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761725 2.433817 0.000000 14 H 6.011018 4.936113 3.737545 0.000000 15 S 5.812338 4.642826 3.708769 2.948815 0.000000 16 O 7.052852 5.612165 4.105227 3.002751 1.406117 17 O 5.472384 4.716058 4.431322 4.095098 1.403958 18 H 5.564484 3.718066 1.798033 2.102606 2.948761 19 H 5.935217 5.614534 5.106202 1.798034 3.708675 16 17 18 19 16 O 0.000000 17 O 2.642873 0.000000 18 H 3.002486 4.094832 0.000000 19 H 4.105514 4.431699 3.737548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330404 0.6209252 0.6169987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7549056276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107996354807E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324281 -0.000005021 -0.000452965 2 6 0.000324379 0.000005096 -0.000453090 3 6 0.000151691 -0.000011033 -0.000164548 4 6 -0.000082216 0.000009142 0.000169908 5 6 -0.000082272 -0.000009158 0.000169985 6 6 0.000151542 0.000011053 -0.000164398 7 6 0.000472765 0.000018331 -0.000695161 8 6 0.000473071 -0.000018236 -0.000695471 9 1 0.000015020 -0.000001359 -0.000018715 10 1 -0.000026082 -0.000001881 0.000032846 11 1 -0.000026091 0.000001878 0.000032855 12 1 0.000014998 0.000001359 -0.000018693 13 1 0.000040962 0.000002162 -0.000065894 14 1 0.000046261 -0.000004093 -0.000067092 15 16 -0.000757489 0.000001769 0.001368298 16 8 -0.000126455 -0.000000937 0.000299520 17 8 -0.001001600 -0.000001020 0.000855612 18 1 0.000046235 0.000004104 -0.000067064 19 1 0.000041001 -0.000002156 -0.000065934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368298 RMS 0.000338330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004439124 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08366 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787919 -0.744235 -0.814677 2 6 0 0.787942 0.744235 -0.814701 3 6 0 1.893612 1.416545 -0.110918 4 6 0 2.878364 0.729100 0.498488 5 6 0 2.878372 -0.729119 0.498465 6 6 0 1.893615 -1.416555 -0.110944 7 6 0 -0.168575 -1.472280 -1.416225 8 6 0 -0.168486 1.472289 -1.416344 9 1 0 1.877093 2.506716 -0.112530 10 1 0 3.698230 1.229142 1.012624 11 1 0 3.698253 -1.229169 1.012568 12 1 0 1.877105 -2.506726 -0.112586 13 1 0 -0.179578 -2.552827 -1.414124 14 1 0 -0.992044 1.050287 -1.975905 15 16 0 -1.970339 0.000182 0.626493 16 8 0 -3.148568 -0.000138 -0.140920 17 8 0 -1.557534 -0.000209 1.968435 18 1 0 -0.992162 -1.050277 -1.975743 19 1 0 -0.179457 2.552835 -1.414281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468717 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527212 2.833100 2.438232 1.346734 7 C 1.344169 2.487910 3.781765 4.218535 3.674535 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499713 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923306 3.441875 2.129743 13 H 2.136911 3.487982 4.663944 4.876488 4.041653 14 H 2.781552 2.147187 3.455334 4.604980 4.926349 15 S 3.199862 3.199808 4.180907 4.904858 4.904923 16 O 4.062457 4.062534 5.237506 6.104468 6.104443 17 O 3.714894 3.715011 4.270985 4.729675 4.729629 18 H 2.147190 2.781558 4.229714 4.926355 4.604984 19 H 3.487981 2.136912 2.699542 4.041654 4.876488 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944568 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090298 2.637112 4.660127 5.013442 4.305729 13 H 2.699541 1.080605 4.025131 5.614536 5.935468 14 H 4.229707 2.711953 1.081408 3.718239 5.564348 15 S 4.181040 3.096320 3.096281 4.650979 5.813099 16 O 5.237437 3.560051 3.560285 5.616261 7.051272 17 O 4.270864 3.943618 3.943910 4.734105 5.481600 18 H 3.455336 1.081408 2.711957 4.935219 6.010480 19 H 4.663944 4.025130 1.080604 2.434354 4.762194 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762192 2.434352 0.000000 14 H 6.010473 4.935212 3.736058 0.000000 15 S 5.813200 4.651199 3.726767 2.971912 0.000000 16 O 7.051242 5.616153 4.117301 3.020125 1.406110 17 O 5.481544 4.733923 4.456044 4.120818 1.404000 18 H 5.564351 3.718238 1.798156 2.100565 2.971856 19 H 5.935469 5.614536 5.105662 1.798158 3.726669 16 17 18 19 16 O 0.000000 17 O 2.642114 0.000000 18 H 3.019843 4.120538 0.000000 19 H 4.117613 4.456445 3.736061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224533 0.6179333 0.6155875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4534252385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109507564793E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305666 -0.000005056 -0.000423900 2 6 0.000305768 0.000005135 -0.000424033 3 6 0.000142454 -0.000010697 -0.000153736 4 6 -0.000072881 0.000008479 0.000150108 5 6 -0.000072937 -0.000008493 0.000150184 6 6 0.000142304 0.000010716 -0.000153589 7 6 0.000448776 0.000015917 -0.000651534 8 6 0.000449101 -0.000015823 -0.000651868 9 1 0.000013909 -0.000001280 -0.000017106 10 1 -0.000023984 -0.000001774 0.000029477 11 1 -0.000023993 0.000001772 0.000029486 12 1 0.000013887 0.000001280 -0.000017085 13 1 0.000038826 0.000001821 -0.000061212 14 1 0.000044532 -0.000003334 -0.000063812 15 16 -0.000726305 0.000001860 0.001303766 16 8 -0.000107489 -0.000000977 0.000269437 17 8 -0.000961005 -0.000001073 0.000810451 18 1 0.000044502 0.000003346 -0.000063781 19 1 0.000038868 -0.000001817 -0.000061254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303766 RMS 0.000320682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004477668 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32796 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793343 -0.744232 -0.822255 2 6 0 0.793368 0.744233 -0.822282 3 6 0 1.896003 1.416552 -0.113738 4 6 0 2.877296 0.729107 0.501210 5 6 0 2.877303 -0.729127 0.501187 6 6 0 1.896003 -1.416562 -0.113761 7 6 0 -0.160584 -1.472087 -1.427977 8 6 0 -0.160489 1.472097 -1.428102 9 1 0 1.879944 2.506724 -0.116164 10 1 0 3.694499 1.229130 1.019575 11 1 0 3.694520 -1.229158 1.019522 12 1 0 1.879951 -2.506734 -0.116216 13 1 0 -0.171358 -2.552589 -1.427097 14 1 0 -0.982782 1.049378 -1.988943 15 16 0 -1.975253 0.000195 0.635193 16 8 0 -3.150037 -0.000151 -0.137467 17 8 0 -1.570451 -0.000224 1.979608 18 1 0 -0.982906 -1.049366 -1.988774 19 1 0 -0.171228 2.552599 -1.427264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874917 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527220 2.833114 2.438241 1.346728 7 C 1.344116 2.487763 3.781668 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674563 4.218498 9 H 3.499711 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470465 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.136969 3.487912 4.664008 4.876698 4.041983 14 H 2.780794 2.146840 3.455230 4.604741 4.925859 15 S 3.216123 3.216067 4.189700 4.908818 4.908886 16 O 4.070975 4.071059 5.241196 6.104790 6.104761 17 O 3.740522 3.740648 4.290182 4.743421 4.743368 18 H 2.146843 2.780801 4.229023 4.925865 4.604745 19 H 3.487912 2.136969 2.699889 4.041984 4.876699 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944184 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637233 4.659994 5.013458 4.305727 13 H 2.699887 1.080556 4.024701 5.614537 5.935693 14 H 4.229016 2.710807 1.081388 3.718381 5.564212 15 S 4.189840 3.117259 3.117218 4.659374 5.814131 16 O 5.241117 3.573351 3.573605 5.620105 7.049649 17 O 4.290048 3.970610 3.970921 4.752081 5.491145 18 H 3.455232 1.081388 2.710812 4.934405 6.009977 19 H 4.664009 4.024700 1.080555 2.434829 4.762609 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 4.762607 2.434827 0.000000 14 H 6.009970 4.934398 3.734735 0.000000 15 S 5.814236 4.659603 3.744833 2.995308 0.000000 16 O 7.049613 5.619981 4.129238 3.037510 1.406101 17 O 5.491081 4.751878 4.480810 4.146857 1.404036 18 H 5.564215 3.718380 1.798269 2.098744 2.995252 19 H 5.935694 5.614538 5.105188 1.798271 3.744730 16 17 18 19 16 O 0.000000 17 O 2.641420 0.000000 18 H 3.037210 4.146561 0.000000 19 H 4.129578 4.481240 3.734738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120362 0.6149405 0.6141444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1531166264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110938236542E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289163 -0.000005092 -0.000398156 2 6 0.000289271 0.000005173 -0.000398304 3 6 0.000134356 -0.000010320 -0.000144340 4 6 -0.000064444 0.000007862 0.000132837 5 6 -0.000064501 -0.000007876 0.000132911 6 6 0.000134201 0.000010343 -0.000144193 7 6 0.000427427 0.000014017 -0.000612886 8 6 0.000427765 -0.000013928 -0.000613235 9 1 0.000012933 -0.000001202 -0.000015710 10 1 -0.000022094 -0.000001674 0.000026545 11 1 -0.000022101 0.000001673 0.000026550 12 1 0.000012913 0.000001203 -0.000015692 13 1 0.000036923 0.000001547 -0.000057110 14 1 0.000042984 -0.000002718 -0.000060777 15 16 -0.000698737 0.000001961 0.001245828 16 8 -0.000090934 -0.000001021 0.000243744 17 8 -0.000925038 -0.000001132 0.000769885 18 1 0.000042952 0.000002727 -0.000060745 19 1 0.000036961 -0.000001543 -0.000057151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245828 RMS 0.000305043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004510647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57225 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798759 -0.744227 -0.829757 2 6 0 0.798787 0.744230 -0.829786 3 6 0 1.898390 1.416556 -0.116528 4 6 0 2.876312 0.729113 0.503755 5 6 0 2.876318 -0.729133 0.503734 6 6 0 1.898387 -1.416566 -0.116548 7 6 0 -0.152569 -1.471920 -1.439638 8 6 0 -0.152468 1.471933 -1.439770 9 1 0 1.882749 2.506728 -0.119684 10 1 0 3.690904 1.229118 1.026221 11 1 0 3.690924 -1.229147 1.026169 12 1 0 1.882751 -2.506738 -0.119731 13 1 0 -0.163124 -2.552379 -1.439864 14 1 0 -0.973404 1.048566 -2.002074 15 16 0 -1.980228 0.000210 0.643951 16 8 0 -3.151375 -0.000167 -0.134191 17 8 0 -1.583550 -0.000241 1.990819 18 1 0 -0.973535 -1.048552 -2.001897 19 1 0 -0.162984 2.552391 -1.440042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458246 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129732 3.441893 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470479 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137022 3.487850 4.664065 4.876886 4.042277 14 H 2.780107 2.146518 3.455126 4.604513 4.925408 15 S 3.232456 3.232397 4.198576 4.912936 4.913008 16 O 4.079339 4.079431 5.244763 6.105067 6.105033 17 O 3.766240 3.766374 4.309540 4.757487 4.757429 18 H 2.146521 2.780114 4.228395 4.925414 4.604517 19 H 3.487849 2.137022 2.700198 4.042278 4.876887 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943853 0.000000 9 H 3.923326 4.659876 2.637335 0.000000 10 H 3.393918 5.305502 4.572918 2.492953 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637334 4.659876 5.013466 4.305722 13 H 2.700197 1.080510 4.024326 5.614538 5.935893 14 H 4.228388 2.709789 1.081370 3.718499 5.564075 15 S 4.198722 3.138287 3.138243 4.667801 5.815332 16 O 5.244673 3.586515 3.586789 5.623801 7.048013 17 O 4.309392 3.997697 3.998029 4.770152 5.501058 18 H 3.455128 1.081370 2.709793 4.933669 6.009514 19 H 4.664066 4.024325 1.080510 2.435252 4.762978 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762976 2.435249 0.000000 14 H 6.009507 4.933662 3.733556 0.000000 15 S 5.815443 4.668041 3.762959 3.018972 0.000000 16 O 7.047970 5.623659 4.141041 3.054896 1.406090 17 O 5.500984 4.769926 4.505620 4.173184 1.404069 18 H 5.564078 3.718498 1.798373 2.097118 3.018914 19 H 5.935894 5.614539 5.104771 1.798374 3.762849 16 17 18 19 16 O 0.000000 17 O 2.640785 0.000000 18 H 3.054575 4.172871 0.000000 19 H 4.141411 4.506080 3.733559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017951 0.6126692 0.6119473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8540888857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112297615426E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274601 -0.000005125 -0.000375454 2 6 0.000274705 0.000005206 -0.000375596 3 6 0.000127276 -0.000009934 -0.000136220 4 6 -0.000056939 0.000007295 0.000117852 5 6 -0.000056993 -0.000007304 0.000117923 6 6 0.000127129 0.000009955 -0.000136081 7 6 0.000408312 0.000012523 -0.000578507 8 6 0.000408671 -0.000012435 -0.000578882 9 1 0.000012090 -0.000001131 -0.000014520 10 1 -0.000020406 -0.000001582 0.000024008 11 1 -0.000020414 0.000001580 0.000024016 12 1 0.000012067 0.000001132 -0.000014500 13 1 0.000035217 0.000001325 -0.000053510 14 1 0.000041587 -0.000002218 -0.000057962 15 16 -0.000674016 0.000002075 0.001193601 16 8 -0.000076536 -0.000001071 0.000221960 17 8 -0.000893168 -0.000001198 0.000733358 18 1 0.000041554 0.000002229 -0.000057928 19 1 0.000035262 -0.000001321 -0.000053556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193601 RMS 0.000291144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004543576 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81655 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804171 -0.744221 -0.837185 2 6 0 0.804201 0.744225 -0.837217 3 6 0 1.900775 1.416558 -0.119294 4 6 0 2.875411 0.729119 0.506134 5 6 0 2.875416 -0.729139 0.506114 6 6 0 1.900769 -1.416566 -0.119311 7 6 0 -0.144534 -1.471777 -1.451206 8 6 0 -0.144426 1.471791 -1.451346 9 1 0 1.885515 2.506729 -0.123105 10 1 0 3.687440 1.229108 1.032579 11 1 0 3.687458 -1.229138 1.032529 12 1 0 1.885512 -2.506738 -0.123147 13 1 0 -0.154879 -2.552194 -1.452436 14 1 0 -0.963921 1.047839 -2.015275 15 16 0 -1.985261 0.000226 0.652759 16 8 0 -3.152591 -0.000183 -0.131073 17 8 0 -1.596826 -0.000260 2.002060 18 1 0 -0.964060 -1.047822 -2.015089 19 1 0 -0.154728 2.552208 -1.452627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458257 0.000000 6 C 1.473065 2.527226 2.833124 2.438252 1.346718 7 C 1.344024 2.487518 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.137072 3.487794 4.664115 4.877055 4.042541 14 H 2.779483 2.146219 3.455022 4.604298 4.924994 15 S 3.248856 3.248794 4.207533 4.917206 4.917281 16 O 4.087561 4.087663 5.248219 6.105303 6.105264 17 O 3.792041 3.792187 4.329056 4.771865 4.771799 18 H 2.146222 2.779489 4.227823 4.925000 4.604302 19 H 3.487793 2.137072 2.700476 4.042542 4.877056 6 7 8 9 10 6 C 0.000000 7 C 2.441364 0.000000 8 C 3.781502 2.943568 0.000000 9 H 3.923327 4.659770 2.637419 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637418 4.659771 5.013467 4.305716 13 H 2.700475 1.080468 4.023999 5.614537 5.936072 14 H 4.227816 2.708880 1.081352 3.718595 5.563940 15 S 4.207686 3.159389 3.159341 4.676262 5.816696 16 O 5.248117 3.599548 3.599845 5.627360 7.046366 17 O 4.328893 4.024868 4.025222 4.788321 5.511325 18 H 3.455024 1.081353 2.708885 4.933002 6.009088 19 H 4.664115 4.023998 1.080467 2.435629 4.763308 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763306 2.435626 0.000000 14 H 6.009081 4.932995 3.732502 0.000000 15 S 5.816812 4.676514 3.781137 3.042867 0.000000 16 O 7.046316 5.627199 4.152715 3.072270 1.406078 17 O 5.511242 4.788070 4.530466 4.199769 1.404099 18 H 5.563944 3.718594 1.798468 2.095661 3.042807 19 H 5.936073 5.614538 5.104402 1.798469 3.781020 16 17 18 19 16 O 0.000000 17 O 2.640201 0.000000 18 H 3.071927 4.199436 0.000000 19 H 4.153118 4.530960 3.732506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917343 0.6111619 0.6089547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5564508595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113593695825E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261694 -0.000005149 -0.000355376 2 6 0.000261807 0.000005229 -0.000355530 3 6 0.000121152 -0.000009562 -0.000129230 4 6 -0.000050364 0.000006805 0.000104882 5 6 -0.000050416 -0.000006811 0.000104946 6 6 0.000121001 0.000009582 -0.000129086 7 6 0.000391134 0.000011348 -0.000547835 8 6 0.000391516 -0.000011259 -0.000548233 9 1 0.000011362 -0.000001067 -0.000013510 10 1 -0.000018916 -0.000001499 0.000021812 11 1 -0.000018924 0.000001496 0.000021819 12 1 0.000011340 0.000001068 -0.000013492 13 1 0.000033676 0.000001148 -0.000050324 14 1 0.000040310 -0.000001815 -0.000055345 15 16 -0.000651535 0.000002201 0.001146301 16 8 -0.000063991 -0.000001125 0.000203596 17 8 -0.000864848 -0.000001270 0.000700289 18 1 0.000040277 0.000001823 -0.000055309 19 1 0.000033726 -0.000001143 -0.000050377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146301 RMS 0.000278734 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004591025 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06085 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809579 -0.744214 -0.844546 2 6 0 0.809611 0.744220 -0.844581 3 6 0 1.903162 1.416557 -0.122041 4 6 0 2.874588 0.729123 0.508360 5 6 0 2.874591 -0.729144 0.508341 6 6 0 1.903153 -1.416565 -0.122054 7 6 0 -0.136484 -1.471652 -1.462681 8 6 0 -0.136368 1.471669 -1.462830 9 1 0 1.888248 2.506727 -0.126440 10 1 0 3.684098 1.229098 1.038671 11 1 0 3.684115 -1.229128 1.038622 12 1 0 1.888241 -2.506735 -0.126477 13 1 0 -0.146629 -2.552029 -1.464822 14 1 0 -0.954346 1.047186 -2.028528 15 16 0 -1.990345 0.000244 0.661612 16 8 0 -3.153692 -0.000202 -0.128097 17 8 0 -1.610278 -0.000281 2.013322 18 1 0 -0.954493 -1.047167 -2.028332 19 1 0 -0.146466 2.552046 -1.465026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527225 2.833121 2.438254 1.346714 7 C 1.343983 2.487414 3.781431 4.218407 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218408 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487743 4.664159 4.877208 4.042778 14 H 2.778914 2.145942 3.454921 4.604096 4.924613 15 S 3.265318 3.265252 4.216568 4.921617 4.921696 16 O 4.095652 4.095764 5.251572 6.105501 6.105457 17 O 3.817925 3.818082 4.348731 4.786539 4.786466 18 H 2.145945 2.778921 4.227301 4.924619 4.604100 19 H 3.487742 2.137117 2.700725 4.042779 4.877209 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781431 2.943320 0.000000 9 H 3.923322 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090282 2.637489 4.659676 5.013462 4.305708 13 H 2.700724 1.080427 4.023711 5.614535 5.936233 14 H 4.227294 2.708067 1.081336 3.718674 5.563809 15 S 4.216729 3.180550 3.180499 4.684759 5.818209 16 O 5.251457 3.612454 3.612777 5.630795 7.044707 17 O 4.348550 4.052110 4.052490 4.806595 5.521932 18 H 3.454923 1.081336 2.708072 4.932396 6.008696 19 H 4.664159 4.023710 1.080427 2.435965 4.763603 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763601 2.435962 0.000000 14 H 6.008689 4.932389 3.731558 0.000000 15 S 5.818331 4.685024 3.799357 3.066959 0.000000 16 O 7.044650 5.630613 4.164263 3.089625 1.406065 17 O 5.521838 4.806317 4.555345 4.226581 1.404126 18 H 5.563812 3.718673 1.798555 2.094353 3.066897 19 H 5.936234 5.614536 5.104075 1.798557 3.799233 16 17 18 19 16 O 0.000000 17 O 2.639660 0.000000 18 H 3.089256 4.226227 0.000000 19 H 4.164703 4.555878 3.731562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818571 0.6096231 0.6059635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2603087205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114833283227E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250254 -0.000005145 -0.000337565 2 6 0.000250371 0.000005231 -0.000337730 3 6 0.000115816 -0.000009210 -0.000123226 4 6 -0.000044654 0.000006366 0.000093666 5 6 -0.000044704 -0.000006373 0.000093731 6 6 0.000115661 0.000009230 -0.000123080 7 6 0.000375561 0.000010417 -0.000520302 8 6 0.000375962 -0.000010334 -0.000520722 9 1 0.000010738 -0.000001013 -0.000012654 10 1 -0.000017610 -0.000001422 0.000019906 11 1 -0.000017618 0.000001420 0.000019914 12 1 0.000010715 0.000001014 -0.000012634 13 1 0.000032281 0.000001003 -0.000047494 14 1 0.000039133 -0.000001484 -0.000052903 15 16 -0.000630830 0.000002341 0.001103232 16 8 -0.000053017 -0.000001188 0.000188115 17 8 -0.000839486 -0.000001347 0.000670156 18 1 0.000039094 0.000001493 -0.000052861 19 1 0.000032333 -0.000000999 -0.000047550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103232 RMS 0.000267580 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004654507 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30514 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814986 -0.744207 -0.851844 2 6 0 0.815022 0.744214 -0.851882 3 6 0 1.905553 1.416554 -0.124774 4 6 0 2.873836 0.729127 0.510443 5 6 0 2.873838 -0.729148 0.510425 6 6 0 1.905541 -1.416561 -0.124785 7 6 0 -0.128421 -1.471542 -1.474063 8 6 0 -0.128297 1.471561 -1.474222 9 1 0 1.890957 2.506722 -0.129706 10 1 0 3.680869 1.229088 1.044519 11 1 0 3.680883 -1.229120 1.044472 12 1 0 1.890944 -2.506730 -0.129737 13 1 0 -0.138378 -2.551882 -1.477030 14 1 0 -0.944691 1.046598 -2.041814 15 16 0 -1.995473 0.000264 0.670502 16 8 0 -3.154684 -0.000222 -0.125245 17 8 0 -1.623900 -0.000304 2.024598 18 1 0 -0.944848 -1.046576 -2.041607 19 1 0 -0.138202 2.551901 -1.477249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487320 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187604 1.090278 2.129715 3.441900 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.137159 3.487696 4.664196 4.877345 4.042991 14 H 2.778394 2.145685 3.454823 4.603906 4.924262 15 S 3.281837 3.281767 4.225677 4.926158 4.926242 16 O 4.103625 4.103748 5.254832 6.105662 6.105611 17 O 3.843888 3.844058 4.368561 4.801496 4.801414 18 H 2.145688 2.778401 4.226824 4.924269 4.603910 19 H 3.487695 2.137159 2.700950 4.042993 4.877346 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393894 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637548 4.659590 5.013453 4.305699 13 H 2.700949 1.080390 4.023457 5.614531 5.936378 14 H 4.226816 2.707336 1.081321 3.718739 5.563682 15 S 4.225848 3.201758 3.201703 4.693294 5.819859 16 O 5.254702 3.625239 3.625591 5.634118 7.043035 17 O 4.368362 4.079415 4.079824 4.824980 5.532859 18 H 3.454825 1.081321 2.707341 4.931844 6.008334 19 H 4.664197 4.023456 1.080389 2.436267 4.763868 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763867 2.436264 0.000000 14 H 6.008327 4.931836 3.730708 0.000000 15 S 5.819988 4.693575 3.817610 3.091216 0.000000 16 O 7.042969 5.633912 4.175691 3.106950 1.406052 17 O 5.532753 4.824672 4.580254 4.253591 1.404153 18 H 5.563685 3.718738 1.798635 2.093174 3.091152 19 H 5.936379 5.614532 5.103783 1.798637 3.817478 16 17 18 19 16 O 0.000000 17 O 2.639153 0.000000 18 H 3.106553 4.253213 0.000000 19 H 4.176172 4.580828 3.730712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721653 0.6080536 0.6029750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9657640177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116022079739E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240010 -0.000005136 -0.000321667 2 6 0.000240128 0.000005223 -0.000321836 3 6 0.000111149 -0.000008885 -0.000118002 4 6 -0.000039723 0.000006006 0.000083918 5 6 -0.000039777 -0.000006012 0.000083987 6 6 0.000110995 0.000008905 -0.000117858 7 6 0.000361330 0.000009678 -0.000495406 8 6 0.000361759 -0.000009598 -0.000495858 9 1 0.000010201 -0.000000965 -0.000011930 10 1 -0.000016466 -0.000001358 0.000018247 11 1 -0.000016475 0.000001356 0.000018255 12 1 0.000010177 0.000000966 -0.000011909 13 1 0.000031001 0.000000888 -0.000044963 14 1 0.000038028 -0.000001220 -0.000050614 15 16 -0.000611521 0.000002492 0.001063751 16 8 -0.000043329 -0.000001257 0.000175011 17 8 -0.000816528 -0.000001428 0.000642462 18 1 0.000037986 0.000001229 -0.000050569 19 1 0.000031054 -0.000000884 -0.000045019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063751 RMS 0.000257466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739014 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54944 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820393 -0.744198 -0.859084 2 6 0 0.820433 0.744206 -0.859126 3 6 0 1.907951 1.416549 -0.127500 4 6 0 2.873150 0.729131 0.512395 5 6 0 2.873150 -0.729152 0.512379 6 6 0 1.907935 -1.416556 -0.127507 7 6 0 -0.120350 -1.471445 -1.485352 8 6 0 -0.120216 1.471466 -1.485522 9 1 0 1.893648 2.506716 -0.132915 10 1 0 3.677740 1.229079 1.050144 11 1 0 3.677752 -1.229112 1.050099 12 1 0 1.893629 -2.506723 -0.132941 13 1 0 -0.130130 -2.551749 -1.489069 14 1 0 -0.934968 1.046064 -2.055115 15 16 0 -2.000641 0.000287 0.679423 16 8 0 -3.155574 -0.000245 -0.122501 17 8 0 -1.637689 -0.000330 2.035883 18 1 0 -0.935135 -1.046039 -2.054895 19 1 0 -0.129939 2.551770 -1.489305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 C 1.343911 2.487236 3.781306 4.218360 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499662 2.187605 1.090274 2.129709 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137199 3.487653 4.664229 4.877471 4.043186 14 H 2.777917 2.145446 3.454728 4.603728 4.923939 15 S 3.298408 3.298334 4.234857 4.930816 4.930905 16 O 4.111488 4.111624 5.258004 6.105783 6.105726 17 O 3.869928 3.870113 4.388546 4.816720 4.816629 18 H 2.145450 2.777924 4.226385 4.923946 4.603733 19 H 3.487651 2.137199 2.701154 4.043187 4.877472 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923301 4.659510 2.637600 0.000000 10 H 3.393885 5.305380 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637599 4.659511 5.013439 4.305690 13 H 2.701153 1.080355 4.023229 5.614526 5.936510 14 H 4.226377 2.706674 1.081307 3.718793 5.563560 15 S 4.235039 3.223002 3.222942 4.701869 5.821631 16 O 5.257860 3.637908 3.638290 5.637340 7.041343 17 O 4.388326 4.106774 4.107214 4.843481 5.544088 18 H 3.454730 1.081307 2.706680 4.931338 6.007999 19 H 4.664229 4.023228 1.080354 2.436540 4.764109 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764107 2.436537 0.000000 14 H 6.007992 4.931329 3.729937 0.000000 15 S 5.821768 4.702167 3.835891 3.115607 0.000000 16 O 7.041268 5.637108 4.187003 3.124236 1.406041 17 O 5.543969 4.843140 4.605189 4.280774 1.404180 18 H 5.563564 3.718792 1.798709 2.092103 3.115541 19 H 5.936511 5.614526 5.103519 1.798711 3.835749 16 17 18 19 16 O 0.000000 17 O 2.638674 0.000000 18 H 3.123809 4.280369 0.000000 19 H 4.187528 4.605809 3.729941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626599 0.6064542 0.5999904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6729151262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164764823E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230770 -0.000005107 -0.000307338 2 6 0.000230894 0.000005193 -0.000307523 3 6 0.000107013 -0.000008589 -0.000113449 4 6 -0.000035476 0.000005680 0.000075425 5 6 -0.000035527 -0.000005684 0.000075492 6 6 0.000106853 0.000008611 -0.000113300 7 6 0.000348168 0.000009092 -0.000472692 8 6 0.000348621 -0.000009015 -0.000473169 9 1 0.000009732 -0.000000924 -0.000011311 10 1 -0.000015467 -0.000001298 0.000016790 11 1 -0.000015474 0.000001296 0.000016798 12 1 0.000009709 0.000000925 -0.000011291 13 1 0.000029812 0.000000794 -0.000042670 14 1 0.000036979 -0.000001003 -0.000048461 15 16 -0.000593270 0.000002657 0.001027243 16 8 -0.000034674 -0.000001326 0.000163833 17 8 -0.000795472 -0.000001522 0.000616768 18 1 0.000036936 0.000001013 -0.000048416 19 1 0.000029870 -0.000000790 -0.000042731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027243 RMS 0.000248200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843920 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79374 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825803 -0.744188 -0.866273 2 6 0 0.825846 0.744198 -0.866319 3 6 0 1.910357 1.416543 -0.130224 4 6 0 2.872523 0.729133 0.514227 5 6 0 2.872522 -0.729155 0.514213 6 6 0 1.910338 -1.416549 -0.130227 7 6 0 -0.112274 -1.471358 -1.496549 8 6 0 -0.112129 1.471381 -1.496732 9 1 0 1.896326 2.506708 -0.136082 10 1 0 3.674702 1.229071 1.055566 11 1 0 3.674713 -1.229105 1.055523 12 1 0 1.896301 -2.506715 -0.136101 13 1 0 -0.121890 -2.551628 -1.500948 14 1 0 -0.925187 1.045577 -2.068417 15 16 0 -2.005842 0.000311 0.688370 16 8 0 -3.156364 -0.000269 -0.119852 17 8 0 -1.651641 -0.000358 2.047171 18 1 0 -0.925366 -1.045549 -2.068183 19 1 0 -0.121683 2.551651 -1.501202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187605 1.090271 2.129702 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487611 4.664257 4.877585 4.043363 14 H 2.777476 2.145224 3.454637 4.603562 4.923640 15 S 3.315028 3.314949 4.244105 4.935581 4.935675 16 O 4.119250 4.119398 5.261096 6.105863 6.105799 17 O 3.896045 3.896246 4.408683 4.832198 4.832096 18 H 2.145228 2.777484 4.225980 4.923647 4.603566 19 H 3.487610 2.137235 2.701340 4.043364 4.877586 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573076 5.305356 4.305680 2.458176 12 H 1.090272 2.637642 4.659438 5.013423 4.305680 13 H 2.701339 1.080322 4.023023 5.614519 5.936629 14 H 4.225973 2.706071 1.081293 3.718838 5.563445 15 S 4.244298 3.244270 3.244205 4.710485 5.823510 16 O 5.260934 3.650463 3.650879 5.640468 7.039627 17 O 4.408442 4.134180 4.134654 4.862103 5.555601 18 H 3.454639 1.081294 2.706077 4.930872 6.007690 19 H 4.664257 4.023022 1.080321 2.436788 4.764328 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764326 2.436785 0.000000 14 H 6.007683 4.930863 3.729234 0.000000 15 S 5.823656 4.710802 3.854191 3.140107 0.000000 16 O 7.039542 5.640209 4.198201 3.141473 1.406031 17 O 5.555468 4.861727 4.630147 4.308106 1.404207 18 H 5.563448 3.718837 1.798778 2.091126 3.140038 19 H 5.936630 5.614519 5.103279 1.798780 3.854039 16 17 18 19 16 O 0.000000 17 O 2.638215 0.000000 18 H 3.141012 4.307671 0.000000 19 H 4.198775 4.630817 3.729239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533408 0.6048260 0.5970108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3818534516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265113414E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222289 -0.000005078 -0.000294269 2 6 0.000222420 0.000005171 -0.000294465 3 6 0.000103314 -0.000008320 -0.000109402 4 6 -0.000031825 0.000005420 0.000067941 5 6 -0.000031879 -0.000005424 0.000068012 6 6 0.000103150 0.000008341 -0.000109246 7 6 0.000335871 0.000008620 -0.000451757 8 6 0.000336345 -0.000008549 -0.000452260 9 1 0.000009327 -0.000000889 -0.000010781 10 1 -0.000014586 -0.000001247 0.000015500 11 1 -0.000014594 0.000001246 0.000015507 12 1 0.000009303 0.000000890 -0.000010760 13 1 0.000028705 0.000000720 -0.000040589 14 1 0.000035965 -0.000000829 -0.000046414 15 16 -0.000575783 0.000002826 0.000993147 16 8 -0.000026822 -0.000001399 0.000154188 17 8 -0.000775882 -0.000001617 0.000592664 18 1 0.000035916 0.000000837 -0.000046365 19 1 0.000028765 -0.000000718 -0.000040652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993147 RMS 0.000239605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971974 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03804 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831217 -0.744178 -0.873413 2 6 0 0.831264 0.744189 -0.873464 3 6 0 1.912774 1.416536 -0.132950 4 6 0 2.871950 0.729136 0.515948 5 6 0 2.871947 -0.729157 0.515935 6 6 0 1.912751 -1.416542 -0.132949 7 6 0 -0.104196 -1.471278 -1.507656 8 6 0 -0.104040 1.471304 -1.507852 9 1 0 1.898998 2.506699 -0.139217 10 1 0 3.671745 1.229063 1.060803 11 1 0 3.671754 -1.229098 1.060762 12 1 0 1.898966 -2.506705 -0.139229 13 1 0 -0.113660 -2.551516 -1.512676 14 1 0 -0.915359 1.045129 -2.081703 15 16 0 -2.011071 0.000339 0.697341 16 8 0 -3.157057 -0.000296 -0.117287 17 8 0 -1.665754 -0.000390 2.058456 18 1 0 -0.915551 -1.045099 -2.081454 19 1 0 -0.113436 2.551541 -1.512949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874991 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527199 2.833077 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441494 3.674656 4.218323 9 H 3.499629 2.187605 1.090268 2.129696 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877690 4.043526 14 H 2.777069 2.145016 3.454550 4.603406 4.923363 15 S 3.331693 3.331608 4.253417 4.940439 4.940540 16 O 4.126913 4.127077 5.264109 6.105897 6.105825 17 O 3.922237 3.922455 4.428973 4.847916 4.847804 18 H 2.145021 2.777077 4.225605 4.923370 4.603411 19 H 3.487569 2.137269 2.701512 4.043528 4.877691 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942583 0.000000 9 H 3.923270 4.659368 2.637682 0.000000 10 H 3.393866 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090269 2.637680 4.659369 5.013404 4.305669 13 H 2.701510 1.080291 4.022835 5.614510 5.936738 14 H 4.225597 2.705517 1.081281 3.718877 5.563335 15 S 4.253624 3.265554 3.265484 4.719143 5.825484 16 O 5.263929 3.662905 3.663358 5.643509 7.037880 17 O 4.428707 4.161626 4.162137 4.880852 5.567384 18 H 3.454553 1.081282 2.705523 4.930440 6.007402 19 H 4.664281 4.022833 1.080290 2.437015 4.764530 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764528 2.437012 0.000000 14 H 6.007395 4.930431 3.728588 0.000000 15 S 5.825640 4.719482 3.872507 3.164690 0.000000 16 O 7.037784 5.643220 4.209287 3.158648 1.406024 17 O 5.567235 4.880437 4.655129 4.335565 1.404236 18 H 5.563339 3.718875 1.798841 2.090229 3.164618 19 H 5.936740 5.614510 5.103057 1.798843 3.872342 16 17 18 19 16 O 0.000000 17 O 2.637772 0.000000 18 H 3.158150 4.335098 0.000000 19 H 4.209914 4.655854 3.728593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442077 0.6031701 0.5940375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0926656983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326097584E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214424 -0.000005024 -0.000282208 2 6 0.000214556 0.000005117 -0.000282408 3 6 0.000099938 -0.000008074 -0.000105768 4 6 -0.000028660 0.000005182 0.000061302 5 6 -0.000028713 -0.000005184 0.000061367 6 6 0.000099766 0.000008095 -0.000105602 7 6 0.000324197 0.000008231 -0.000432223 8 6 0.000324703 -0.000008164 -0.000432760 9 1 0.000008961 -0.000000859 -0.000010314 10 1 -0.000013807 -0.000001204 0.000014346 11 1 -0.000013814 0.000001202 0.000014351 12 1 0.000008939 0.000000859 -0.000010294 13 1 0.000027657 0.000000660 -0.000038667 14 1 0.000034972 -0.000000686 -0.000044461 15 16 -0.000558837 0.000003013 0.000960969 16 8 -0.000019566 -0.000001477 0.000145726 17 8 -0.000757358 -0.000001724 0.000569793 18 1 0.000034922 0.000000695 -0.000044413 19 1 0.000027720 -0.000000658 -0.000038735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960969 RMS 0.000231532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120943 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28234 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836634 -0.744167 -0.880510 2 6 0 0.836685 0.744180 -0.880566 3 6 0 1.915203 1.416528 -0.135681 4 6 0 2.871425 0.729138 0.517567 5 6 0 2.871421 -0.729160 0.517555 6 6 0 1.915175 -1.416533 -0.135676 7 6 0 -0.096119 -1.471205 -1.518672 8 6 0 -0.095951 1.471233 -1.518883 9 1 0 1.901667 2.506689 -0.142330 10 1 0 3.668861 1.229055 1.065868 11 1 0 3.668867 -1.229091 1.065829 12 1 0 1.901628 -2.506695 -0.142335 13 1 0 -0.105444 -2.551412 -1.524258 14 1 0 -0.905494 1.044715 -2.094961 15 16 0 -2.016322 0.000369 0.706333 16 8 0 -3.157652 -0.000326 -0.114797 17 8 0 -1.680025 -0.000424 2.069737 18 1 0 -0.905700 -1.044683 -2.094695 19 1 0 -0.105201 2.551439 -1.524554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487012 1.343825 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487531 4.664301 4.877787 4.043678 14 H 2.776689 2.144823 3.454468 4.603261 4.923105 15 S 3.348397 3.348306 4.262790 4.945383 4.945491 16 O 4.134482 4.134661 5.267045 6.105881 6.105800 17 O 3.948504 3.948740 4.449414 4.863866 4.863742 18 H 2.144827 2.776697 4.225256 4.923112 4.603266 19 H 3.487530 2.137301 2.701670 4.043679 4.877788 6 7 8 9 10 6 C 0.000000 7 C 2.441510 0.000000 8 C 3.781148 2.942438 0.000000 9 H 3.923251 4.659303 2.637716 0.000000 10 H 3.393856 5.305311 4.573116 2.493003 0.000000 11 H 2.134053 4.573115 5.305312 4.305658 2.458146 12 H 1.090266 2.637714 4.659304 5.013383 4.305658 13 H 2.701668 1.080262 4.022660 5.614499 5.936839 14 H 4.225247 2.705005 1.081270 3.718910 5.563231 15 S 4.263011 3.286846 3.286770 4.727844 5.827541 16 O 5.266845 3.675233 3.675726 5.646467 7.036094 17 O 4.449121 4.189109 4.189661 4.899731 5.579422 18 H 3.454471 1.081270 2.705011 4.930039 6.007134 19 H 4.664301 4.022658 1.080260 2.437225 4.764717 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764714 2.437221 0.000000 14 H 6.007126 4.930030 3.727990 0.000000 15 S 5.827708 4.728206 3.890833 3.189334 0.000000 16 O 7.035986 5.646145 4.220261 3.175749 1.406019 17 O 5.579256 4.899274 4.680133 4.363132 1.404267 18 H 5.563235 3.718909 1.798900 2.089398 3.189259 19 H 5.936841 5.614500 5.102851 1.798902 3.890655 16 17 18 19 16 O 0.000000 17 O 2.637341 0.000000 18 H 3.175211 4.362631 0.000000 19 H 4.220945 4.680919 3.727996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352597 0.6014876 0.5910715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8054333160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349993246E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206992 -0.000004971 -0.000270902 2 6 0.000207132 0.000005066 -0.000271121 3 6 0.000096809 -0.000007852 -0.000102431 4 6 -0.000025903 0.000004992 0.000055333 5 6 -0.000025956 -0.000004992 0.000055404 6 6 0.000096636 0.000007871 -0.000102266 7 6 0.000312990 0.000007913 -0.000413795 8 6 0.000313524 -0.000007850 -0.000414358 9 1 0.000008634 -0.000000832 -0.000009906 10 1 -0.000013108 -0.000001163 0.000013296 11 1 -0.000013114 0.000001162 0.000013303 12 1 0.000008608 0.000000833 -0.000009884 13 1 0.000026652 0.000000613 -0.000036878 14 1 0.000033985 -0.000000568 -0.000042583 15 16 -0.000542214 0.000003218 0.000930255 16 8 -0.000012744 -0.000001565 0.000138157 17 8 -0.000739575 -0.000001839 0.000547852 18 1 0.000033932 0.000000576 -0.000042529 19 1 0.000026719 -0.000000610 -0.000036949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930255 RMS 0.000223849 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292958 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52664 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842055 -0.744155 -0.887566 2 6 0 0.842111 0.744170 -0.887627 3 6 0 1.917643 1.416520 -0.138423 4 6 0 2.870945 0.729139 0.519088 5 6 0 2.870939 -0.729161 0.519079 6 6 0 1.917612 -1.416524 -0.138413 7 6 0 -0.088047 -1.471136 -1.529599 8 6 0 -0.087865 1.471166 -1.529826 9 1 0 1.904337 2.506678 -0.145429 10 1 0 3.666041 1.229048 1.070775 11 1 0 3.666045 -1.229085 1.070737 12 1 0 1.904291 -2.506683 -0.145428 13 1 0 -0.097244 -2.551314 -1.535703 14 1 0 -0.895601 1.044329 -2.108179 15 16 0 -2.021591 0.000402 0.715344 16 8 0 -3.158149 -0.000358 -0.112376 17 8 0 -1.694454 -0.000462 2.081008 18 1 0 -0.895824 -1.044294 -2.107895 19 1 0 -0.096980 2.551343 -1.536022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346699 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486946 3.781100 4.218290 3.674671 8 C 2.486946 1.343800 2.441527 3.674672 4.218291 9 H 3.499590 2.187605 1.090262 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184294 11 H 3.470595 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877877 4.043820 14 H 2.776333 2.144642 3.454391 4.603125 4.922863 15 S 3.365138 3.365040 4.272221 4.950403 4.950519 16 O 4.141954 4.142151 5.269904 6.105808 6.105718 17 O 3.974845 3.975102 4.470007 4.880039 4.879902 18 H 2.144646 2.776342 4.224929 4.922871 4.603130 19 H 3.487491 2.137331 2.701818 4.043821 4.877878 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942302 0.000000 9 H 3.923231 4.659241 2.637747 0.000000 10 H 3.393846 5.305291 4.573134 2.493009 0.000000 11 H 2.134056 4.573133 5.305292 4.305647 2.458133 12 H 1.090263 2.637745 4.659241 5.013362 4.305647 13 H 2.701816 1.080234 4.022495 5.614488 5.936933 14 H 4.224920 2.704526 1.081259 3.718939 5.563133 15 S 4.272458 3.308139 3.308055 4.736588 5.829671 16 O 5.269682 3.687442 3.687979 5.649344 7.034263 17 O 4.469685 4.216622 4.217219 4.918748 5.591706 18 H 3.454393 1.081260 2.704533 4.929663 6.006882 19 H 4.664318 4.022494 1.080233 2.437420 4.764891 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764888 2.437416 0.000000 14 H 6.006874 4.929653 3.727432 0.000000 15 S 5.829850 4.736977 3.909166 3.214019 0.000000 16 O 7.034142 5.648987 4.231119 3.192761 1.406017 17 O 5.591522 4.918244 4.705159 4.390791 1.404300 18 H 5.563137 3.718938 1.798956 2.088623 3.213941 19 H 5.936934 5.614488 5.102657 1.798958 3.908973 16 17 18 19 16 O 0.000000 17 O 2.636917 0.000000 18 H 3.192180 4.390251 0.000000 19 H 4.231867 4.706011 3.727438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264960 0.5997795 0.5881141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5202338565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338484524E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199876 -0.000004911 -0.000260192 2 6 0.000200023 0.000005009 -0.000260415 3 6 0.000093843 -0.000007648 -0.000099302 4 6 -0.000023467 0.000004834 0.000049905 5 6 -0.000023519 -0.000004833 0.000049976 6 6 0.000093668 0.000007664 -0.000099128 7 6 0.000302080 0.000007635 -0.000396175 8 6 0.000302651 -0.000007576 -0.000396782 9 1 0.000008337 -0.000000809 -0.000009543 10 1 -0.000012470 -0.000001128 0.000012330 11 1 -0.000012475 0.000001126 0.000012334 12 1 0.000008309 0.000000809 -0.000009517 13 1 0.000025674 0.000000575 -0.000035185 14 1 0.000032996 -0.000000470 -0.000040766 15 16 -0.000525758 0.000003425 0.000900619 16 8 -0.000006205 -0.000001650 0.000131244 17 8 -0.000722256 -0.000001958 0.000526574 18 1 0.000032942 0.000000479 -0.000040712 19 1 0.000025751 -0.000000572 -0.000035265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900619 RMS 0.000216446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492448 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77094 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847480 -0.744143 -0.894584 2 6 0 0.847541 0.744160 -0.894650 3 6 0 1.920097 1.416511 -0.141176 4 6 0 2.870506 0.729141 0.520519 5 6 0 2.870498 -0.729163 0.520511 6 6 0 1.920061 -1.416515 -0.141161 7 6 0 -0.079984 -1.471070 -1.540435 8 6 0 -0.079786 1.471103 -1.540680 9 1 0 1.907013 2.506667 -0.148523 10 1 0 3.663282 1.229041 1.075531 11 1 0 3.663284 -1.229079 1.075495 12 1 0 1.906958 -2.506672 -0.148513 13 1 0 -0.089064 -2.551220 -1.547013 14 1 0 -0.885691 1.043967 -2.121345 15 16 0 -2.026874 0.000439 0.724372 16 8 0 -3.158542 -0.000393 -0.110021 17 8 0 -1.709043 -0.000505 2.092269 18 1 0 -0.885930 -1.043929 -2.121040 19 1 0 -0.088777 2.551252 -1.547360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781054 4.218275 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499570 3.923211 3.441876 2.129681 13 H 2.137360 3.487454 4.664332 4.877962 4.043953 14 H 2.775998 2.144472 3.454317 4.602997 4.922637 15 S 3.381912 3.381806 4.281707 4.955491 4.955616 16 O 4.149328 4.149543 5.272681 6.105671 6.105572 17 O 4.001262 4.001541 4.490754 4.896432 4.896280 18 H 2.144477 2.776007 4.224621 4.922644 4.603002 19 H 3.487452 2.137359 2.701956 4.043955 4.877963 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393836 5.305272 4.573151 2.493014 0.000000 11 H 2.134060 4.573150 5.305273 4.305637 2.458119 12 H 1.090260 2.637774 4.659181 5.013339 4.305637 13 H 2.701954 1.080209 4.022339 5.614474 5.937020 14 H 4.224611 2.704077 1.081249 3.718966 5.563041 15 S 4.281962 3.329424 3.329333 4.745375 5.831865 16 O 5.272436 3.699526 3.700111 5.652140 7.032377 17 O 4.490399 4.244164 4.244811 4.937906 5.604231 18 H 3.454320 1.081250 2.704084 4.929309 6.006646 19 H 4.664332 4.022337 1.080207 2.437603 4.765055 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765052 2.437599 0.000000 14 H 6.006638 4.929299 3.726908 0.000000 15 S 5.832057 4.745794 3.927501 3.238727 0.000000 16 O 7.032242 5.651743 4.241858 3.209668 1.406018 17 O 5.604027 4.937351 4.730206 4.418526 1.404336 18 H 5.563045 3.718965 1.799008 2.087896 3.238646 19 H 5.937022 5.614474 5.102472 1.799010 3.927293 16 17 18 19 16 O 0.000000 17 O 2.636499 0.000000 18 H 3.209039 4.417943 0.000000 19 H 4.242675 4.731133 3.726914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179159 0.5980469 0.5851662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2371406000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122292763033E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192934 -0.000004850 -0.000249840 2 6 0.000193088 0.000004949 -0.000250091 3 6 0.000091035 -0.000007453 -0.000096373 4 6 -0.000021288 0.000004688 0.000044912 5 6 -0.000021346 -0.000004687 0.000044989 6 6 0.000090844 0.000007474 -0.000096191 7 6 0.000291367 0.000007396 -0.000379203 8 6 0.000291964 -0.000007343 -0.000379832 9 1 0.000008050 -0.000000787 -0.000009195 10 1 -0.000011880 -0.000001095 0.000011430 11 1 -0.000011885 0.000001094 0.000011436 12 1 0.000008025 0.000000788 -0.000009173 13 1 0.000024723 0.000000543 -0.000033573 14 1 0.000031995 -0.000000390 -0.000038989 15 16 -0.000509338 0.000003650 0.000871746 16 8 0.000000182 -0.000001745 0.000124828 17 8 -0.000705196 -0.000002087 0.000505698 18 1 0.000031932 0.000000396 -0.000038928 19 1 0.000024793 -0.000000542 -0.000033650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871746 RMS 0.000209235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718613 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01524 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852908 -0.744130 -0.901564 2 6 0 0.852975 0.744149 -0.901637 3 6 0 1.922566 1.416502 -0.143945 4 6 0 2.870106 0.729142 0.521860 5 6 0 2.870096 -0.729164 0.521855 6 6 0 1.922524 -1.416505 -0.143925 7 6 0 -0.071932 -1.471006 -1.551180 8 6 0 -0.071718 1.471042 -1.551444 9 1 0 1.909695 2.506656 -0.151618 10 1 0 3.660579 1.229034 1.080144 11 1 0 3.660579 -1.229072 1.080110 12 1 0 1.909632 -2.506660 -0.151599 13 1 0 -0.080906 -2.551130 -1.558195 14 1 0 -0.875772 1.043625 -2.134448 15 16 0 -2.032166 0.000480 0.733417 16 8 0 -3.158828 -0.000432 -0.107730 17 8 0 -1.723793 -0.000551 2.103516 18 1 0 -0.876030 -1.043584 -2.134121 19 1 0 -0.080595 2.551164 -1.558570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499547 2.187606 1.090257 2.129675 3.441869 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137387 3.487415 4.664344 4.878041 4.044079 14 H 2.775681 2.144312 3.454248 4.602876 4.922423 15 S 3.398715 3.398600 4.291245 4.960643 4.960778 16 O 4.156596 4.156832 5.275374 6.105465 6.105354 17 O 4.027755 4.028059 4.511657 4.913043 4.912876 18 H 2.144317 2.775691 4.224329 4.922431 4.602882 19 H 3.487414 2.137386 2.702087 4.044081 4.878042 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942048 0.000000 9 H 3.923189 4.659122 2.637804 0.000000 10 H 3.393826 5.305254 4.573168 2.493020 0.000000 11 H 2.134064 4.573167 5.305255 4.305626 2.458106 12 H 1.090258 2.637802 4.659122 5.013315 4.305626 13 H 2.702085 1.080184 4.022188 5.614459 5.937102 14 H 4.224320 2.703651 1.081240 3.718992 5.562954 15 S 4.291521 3.350697 3.350597 4.754206 5.834116 16 O 5.275103 3.711477 3.712114 5.654851 7.030430 17 O 4.511268 4.271731 4.272432 4.957212 5.616995 18 H 3.454251 1.081241 2.703659 4.928974 6.006423 19 H 4.664344 4.022186 1.080183 2.437776 4.765210 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.765207 2.437772 0.000000 14 H 6.006414 4.928963 3.726412 0.000000 15 S 5.834324 4.754658 3.945836 3.263441 0.000000 16 O 7.030279 5.654413 4.252472 3.226451 1.406021 17 O 5.616768 4.956602 4.755278 4.446323 1.404374 18 H 5.562958 3.718991 1.799057 2.087209 3.263356 19 H 5.937104 5.614459 5.102295 1.799060 3.945609 16 17 18 19 16 O 0.000000 17 O 2.636084 0.000000 18 H 3.225770 4.445693 0.000000 19 H 4.253363 4.756284 3.726418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095186 0.5962905 0.5822289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9562277978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213621099E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.75D-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 0.000186126 -0.000004757 -0.000239803 2 6 0.000186286 0.000004857 -0.000240062 3 6 0.000088269 -0.000007263 -0.000093508 4 6 -0.000019287 0.000004536 0.000040259 5 6 -0.000019343 -0.000004532 0.000040338 6 6 0.000088078 0.000007281 -0.000093321 7 6 0.000280703 0.000007170 -0.000362638 8 6 0.000281331 -0.000007121 -0.000363301 9 1 0.000007784 -0.000000767 -0.000008884 10 1 -0.000011324 -0.000001066 0.000010580 11 1 -0.000011330 0.000001065 0.000010587 12 1 0.000007755 0.000000768 -0.000008858 13 1 0.000023782 0.000000516 -0.000032024 14 1 0.000030969 -0.000000319 -0.000037244 15 16 -0.000492848 0.000003884 0.000843333 16 8 0.000006459 -0.000001844 0.000118707 17 8 -0.000688177 -0.000002220 0.000485127 18 1 0.000030905 0.000000326 -0.000037182 19 1 0.000023860 -0.000000515 -0.000032108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843333 RMS 0.000202140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005962416 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25954 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858338 -0.744117 -0.908507 2 6 0 0.858411 0.744137 -0.908587 3 6 0 1.925049 1.416493 -0.146731 4 6 0 2.869743 0.729143 0.523116 5 6 0 2.869731 -0.729165 0.523112 6 6 0 1.925001 -1.416495 -0.146705 7 6 0 -0.063896 -1.470944 -1.561832 8 6 0 -0.063664 1.470982 -1.562117 9 1 0 1.912388 2.506644 -0.154717 10 1 0 3.657931 1.229027 1.084618 11 1 0 3.657928 -1.229067 1.084587 12 1 0 1.912315 -2.506647 -0.154689 13 1 0 -0.072773 -2.551043 -1.569250 14 1 0 -0.865853 1.043300 -2.147476 15 16 0 -2.037466 0.000525 0.742480 16 8 0 -3.158998 -0.000474 -0.105505 17 8 0 -1.738709 -0.000603 2.114750 18 1 0 -0.866131 -1.043256 -2.147124 19 1 0 -0.072435 2.551080 -1.569657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218249 3.674697 8 C 2.486757 1.343736 2.441571 3.674697 4.218251 9 H 3.499524 2.187606 1.090254 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393818 2.184278 1.089224 12 H 2.187606 3.499525 3.923169 3.441863 2.129672 13 H 2.137412 3.487377 4.664354 4.878116 4.044200 14 H 2.775381 2.144161 3.454183 4.602763 4.922221 15 S 3.415543 3.415418 4.300835 4.965853 4.965999 16 O 4.163750 4.164008 5.277976 6.105180 6.105057 17 O 4.054325 4.054656 4.532723 4.929873 4.929688 18 H 2.144167 2.775391 4.224053 4.922229 4.602769 19 H 3.487375 2.137412 2.702212 4.044202 4.878118 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393816 5.305237 4.573185 2.493026 0.000000 11 H 2.134067 4.573184 5.305238 4.305615 2.458094 12 H 1.090255 2.637829 4.659065 5.013292 4.305615 13 H 2.702210 1.080161 4.022042 5.614443 5.937180 14 H 4.224043 2.703245 1.081232 3.719016 5.562872 15 S 4.301132 3.371951 3.371840 4.763081 5.836422 16 O 5.277676 3.723282 3.723976 5.657475 7.028413 17 O 4.532295 4.299321 4.300080 4.976673 5.629998 18 H 3.454186 1.081233 2.703254 4.928656 6.006211 19 H 4.664354 4.022040 1.080160 2.437940 4.765358 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 4.765355 2.437936 0.000000 14 H 6.006202 4.928645 3.725939 0.000000 15 S 5.836647 4.763569 3.964166 3.288145 0.000000 16 O 7.028246 5.656990 4.262950 3.243089 1.406028 17 O 5.629747 4.976001 4.780371 4.474168 1.404415 18 H 5.562876 3.719015 1.799104 2.086556 3.288057 19 H 5.937182 5.614443 5.102123 1.799107 3.963919 16 17 18 19 16 O 0.000000 17 O 2.635670 0.000000 18 H 3.242352 4.473488 0.000000 19 H 4.263923 4.781465 3.725946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013037 0.5945112 0.5793031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6775655132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101536866E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179342 -0.000004692 -0.000229943 2 6 0.000179510 0.000004793 -0.000230218 3 6 0.000085563 -0.000007086 -0.000090703 4 6 -0.000017427 0.000004435 0.000035866 5 6 -0.000017483 -0.000004427 0.000035947 6 6 0.000085362 0.000007105 -0.000090505 7 6 0.000270044 0.000006963 -0.000346365 8 6 0.000270710 -0.000006918 -0.000347067 9 1 0.000007527 -0.000000748 -0.000008580 10 1 -0.000010793 -0.000001037 0.000009772 11 1 -0.000010798 0.000001036 0.000009779 12 1 0.000007499 0.000000749 -0.000008555 13 1 0.000022840 0.000000494 -0.000030511 14 1 0.000029919 -0.000000258 -0.000035519 15 16 -0.000476244 0.000004129 0.000815203 16 8 0.000012728 -0.000001947 0.000112787 17 8 -0.000671076 -0.000002361 0.000464670 18 1 0.000029853 0.000000265 -0.000035455 19 1 0.000022923 -0.000000494 -0.000030602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815203 RMS 0.000195108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006243709 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50383 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863768 -0.744104 -0.915413 2 6 0 0.863847 0.744126 -0.915501 3 6 0 1.927547 1.416483 -0.149536 4 6 0 2.869417 0.729143 0.524286 5 6 0 2.869403 -0.729166 0.524284 6 6 0 1.927494 -1.416485 -0.149504 7 6 0 -0.055880 -1.470883 -1.572389 8 6 0 -0.055628 1.470924 -1.572698 9 1 0 1.915093 2.506633 -0.157826 10 1 0 3.655338 1.229020 1.088955 11 1 0 3.655332 -1.229061 1.088925 12 1 0 1.915010 -2.506635 -0.157788 13 1 0 -0.064670 -2.550959 -1.580180 14 1 0 -0.855943 1.042989 -2.160418 15 16 0 -2.042769 0.000575 0.751561 16 8 0 -3.159045 -0.000521 -0.103347 17 8 0 -1.753795 -0.000659 2.125969 18 1 0 -0.856244 -1.042943 -2.160039 19 1 0 -0.064303 2.550998 -1.580621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346697 0.000000 5 C 2.468911 2.875035 2.438224 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218237 3.674706 8 C 2.486697 1.343718 2.441585 3.674707 4.218239 9 H 3.499501 2.187605 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962774 3.393808 2.184272 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129668 13 H 2.137437 3.487338 4.664362 4.878188 4.044315 14 H 2.775094 2.144019 3.454122 4.602656 4.922028 15 S 3.432391 3.432256 4.310474 4.971121 4.971279 16 O 4.170779 4.171062 5.280479 6.104809 6.104673 17 O 4.080974 4.081335 4.553954 4.946928 4.946724 18 H 2.144025 2.775105 4.223789 4.922037 4.602662 19 H 3.487336 2.137436 2.702331 4.044317 4.878189 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923146 4.659007 2.637858 0.000000 10 H 3.393806 5.305220 4.573202 2.493032 0.000000 11 H 2.134071 4.573201 5.305222 4.305604 2.458081 12 H 1.090253 2.637856 4.659008 5.013267 4.305604 13 H 2.702329 1.080140 4.021900 5.614426 5.937254 14 H 4.223779 2.702857 1.081224 3.719040 5.562794 15 S 4.310796 3.393178 3.393056 4.772000 5.838778 16 O 5.280148 3.734927 3.735684 5.660005 7.026320 17 O 4.553485 4.326930 4.327755 4.996296 5.643246 18 H 3.454125 1.081225 2.702866 4.928352 6.006010 19 H 4.664361 4.021898 1.080138 2.438098 4.765500 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 4.765496 2.438092 0.000000 14 H 6.006001 4.928340 3.725487 0.000000 15 S 5.839022 4.772528 3.982488 3.312824 0.000000 16 O 7.026134 5.659470 4.273280 3.259560 1.406038 17 O 5.642968 4.995557 4.805487 4.502050 1.404459 18 H 5.562799 3.719039 1.799149 2.085933 3.312731 19 H 5.937256 5.614426 5.101956 1.799152 3.982218 16 17 18 19 16 O 0.000000 17 O 2.635257 0.000000 18 H 3.258760 4.501313 0.000000 19 H 4.274344 4.806678 3.725494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932713 0.5927097 0.5763896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4012256693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956752852E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172562 -0.000004587 -0.000220179 2 6 0.000172733 0.000004696 -0.000220455 3 6 0.000082862 -0.000006911 -0.000087924 4 6 -0.000015647 0.000004316 0.000031690 5 6 -0.000015704 -0.000004307 0.000031777 6 6 0.000082655 0.000006927 -0.000087714 7 6 0.000259302 0.000006746 -0.000330275 8 6 0.000260015 -0.000006708 -0.000331026 9 1 0.000007278 -0.000000730 -0.000008295 10 1 -0.000010273 -0.000001010 0.000008991 11 1 -0.000010279 0.000001009 0.000008999 12 1 0.000007247 0.000000729 -0.000008266 13 1 0.000021902 0.000000474 -0.000029040 14 1 0.000028837 -0.000000207 -0.000033810 15 16 -0.000459499 0.000004384 0.000787194 16 8 0.000019032 -0.000002055 0.000106981 17 8 -0.000653783 -0.000002508 0.000444229 18 1 0.000028766 0.000000214 -0.000033742 19 1 0.000021995 -0.000000473 -0.000029138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787194 RMS 0.000188099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006553990 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74813 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869196 -0.744090 -0.922281 2 6 0 0.869283 0.744114 -0.922377 3 6 0 1.930063 1.416474 -0.152363 4 6 0 2.869131 0.729144 0.525369 5 6 0 2.869114 -0.729167 0.525370 6 6 0 1.930003 -1.416475 -0.152324 7 6 0 -0.047889 -1.470823 -1.582846 8 6 0 -0.047615 1.470866 -1.583181 9 1 0 1.917811 2.506621 -0.160949 10 1 0 3.652801 1.229014 1.093152 11 1 0 3.652793 -1.229055 1.093125 12 1 0 1.917717 -2.506622 -0.160899 13 1 0 -0.056601 -2.550876 -1.590983 14 1 0 -0.846053 1.042692 -2.173262 15 16 0 -2.048074 0.000629 0.760660 16 8 0 -3.158958 -0.000572 -0.101263 17 8 0 -1.769059 -0.000722 2.137172 18 1 0 -0.846379 -1.042643 -2.172854 19 1 0 -0.056200 2.550917 -1.591464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438218 1.346697 7 C 1.343701 2.486638 3.780881 4.218225 3.674715 8 C 2.486637 1.343701 2.441600 3.674716 4.218227 9 H 3.499478 2.187605 1.090249 2.129663 3.441850 10 H 3.962773 3.470657 2.134076 1.089214 2.184265 11 H 3.470658 3.962774 3.393798 2.184266 1.089214 12 H 2.187605 3.499479 3.923125 3.441850 2.129664 13 H 2.137461 3.487299 4.664368 4.878256 4.044426 14 H 2.774819 2.143884 3.454065 4.602554 4.921845 15 S 3.449256 3.449109 4.320162 4.976444 4.976615 16 O 4.177669 4.177979 5.282874 6.104343 6.104193 17 O 4.107705 4.108098 4.575360 4.964213 4.963989 18 H 2.143890 2.774831 4.223537 4.921854 4.602561 19 H 3.487297 2.137460 2.702445 4.044428 4.878258 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780881 2.941690 0.000000 9 H 3.923124 4.658951 2.637884 0.000000 10 H 3.393797 5.305204 4.573219 2.493038 0.000000 11 H 2.134075 4.573218 5.305206 4.305594 2.458069 12 H 1.090251 2.637882 4.658952 5.013243 4.305594 13 H 2.702443 1.080119 4.021760 5.614408 5.937324 14 H 4.223526 2.702483 1.081218 3.719064 5.562721 15 S 4.320511 3.414372 3.414238 4.780963 5.841186 16 O 5.282509 3.746395 3.747221 5.662435 7.024142 17 O 4.574844 4.354556 4.355452 5.016088 5.656747 18 H 3.454068 1.081219 2.702493 4.928061 6.005817 19 H 4.664368 4.021758 1.080117 2.438248 4.765636 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765632 2.438243 0.000000 14 H 6.005808 4.928048 3.725052 0.000000 15 S 5.841450 4.781536 4.000796 3.337462 0.000000 16 O 7.023936 5.661844 4.283449 3.275838 1.406050 17 O 5.656440 5.015275 4.830625 4.529956 1.404506 18 H 5.562726 3.719062 1.799192 2.085335 3.337364 19 H 5.937326 5.614408 5.101794 1.799195 4.000502 16 17 18 19 16 O 0.000000 17 O 2.634846 0.000000 18 H 3.274970 4.529157 0.000000 19 H 4.284612 4.831922 3.725060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854218 0.5908865 0.5734892 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1272817228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779344374E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165711 -0.000004494 -0.000210436 2 6 0.000165895 0.000004607 -0.000210746 3 6 0.000080184 -0.000006730 -0.000085160 4 6 -0.000013919 0.000004208 0.000027688 5 6 -0.000013981 -0.000004197 0.000027781 6 6 0.000079965 0.000006747 -0.000084940 7 6 0.000248473 0.000006533 -0.000314322 8 6 0.000249227 -0.000006500 -0.000315113 9 1 0.000007027 -0.000000711 -0.000008004 10 1 -0.000009761 -0.000000982 0.000008240 11 1 -0.000009766 0.000000981 0.000008247 12 1 0.000006996 0.000000711 -0.000007976 13 1 0.000020957 0.000000455 -0.000027582 14 1 0.000027726 -0.000000160 -0.000032111 15 16 -0.000442589 0.000004654 0.000759171 16 8 0.000025394 -0.000002169 0.000101263 17 8 -0.000636239 -0.000002664 0.000423722 18 1 0.000027649 0.000000166 -0.000032039 19 1 0.000021051 -0.000000456 -0.000027684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759171 RMS 0.000181086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905086 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99243 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874620 -0.744076 -0.929109 2 6 0 0.874715 0.744102 -0.929215 3 6 0 1.932596 1.416465 -0.155213 4 6 0 2.868885 0.729144 0.526363 5 6 0 2.868865 -0.729167 0.526367 6 6 0 1.932528 -1.416464 -0.155166 7 6 0 -0.039927 -1.470764 -1.593200 8 6 0 -0.039630 1.470810 -1.593563 9 1 0 1.920546 2.506609 -0.164088 10 1 0 3.650325 1.229007 1.097209 11 1 0 3.650313 -1.229049 1.097185 12 1 0 1.920440 -2.506610 -0.164026 13 1 0 -0.048569 -2.550796 -1.601659 14 1 0 -0.836191 1.042405 -2.185998 15 16 0 -2.053378 0.000690 0.769779 16 8 0 -3.158725 -0.000628 -0.099257 17 8 0 -1.784508 -0.000791 2.148358 18 1 0 -0.836545 -1.042354 -2.185558 19 1 0 -0.048132 2.550839 -1.602182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468936 2.875044 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832929 2.438213 1.346697 7 C 1.343685 2.486579 3.780839 4.218214 3.674725 8 C 2.486579 1.343685 2.441614 3.674727 4.218216 9 H 3.499453 2.187605 1.090247 2.129660 3.441843 10 H 3.962772 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923104 3.441844 2.129661 13 H 2.137484 3.487260 4.664373 4.878321 4.044533 14 H 2.774556 2.143756 3.454011 4.602458 4.921670 15 S 3.466132 3.465973 4.329898 4.981823 4.982010 16 O 4.184405 4.184745 5.285152 6.103773 6.103607 17 O 4.134519 4.134947 4.596947 4.981740 4.981493 18 H 2.143763 2.774569 4.223296 4.921679 4.602465 19 H 3.487258 2.137482 2.702556 4.044535 4.878323 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923102 4.658896 2.637910 0.000000 10 H 3.393787 5.305189 4.573237 2.493045 0.000000 11 H 2.134079 4.573235 5.305191 4.305583 2.458056 12 H 1.090248 2.637908 4.658897 5.013219 4.305583 13 H 2.702553 1.080100 4.021624 5.614389 5.937391 14 H 4.223284 2.702122 1.081212 3.719088 5.562652 15 S 4.330277 3.435525 3.435378 4.789970 5.843646 16 O 5.284750 3.757667 3.758568 5.664754 7.021872 17 O 4.596380 4.382196 4.383171 5.036059 5.670514 18 H 3.454014 1.081213 2.702133 4.927781 6.005634 19 H 4.664372 4.021621 1.080097 2.438394 4.765767 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 4.765763 2.438388 0.000000 14 H 6.005624 4.927768 3.724634 0.000000 15 S 5.843933 4.790592 4.019086 3.362043 0.000000 16 O 7.021645 5.664103 4.293441 3.291895 1.406065 17 O 5.670174 5.035165 4.855783 4.557874 1.404555 18 H 5.562657 3.719086 1.799233 2.084759 3.361940 19 H 5.937393 5.614389 5.101635 1.799236 4.018765 16 17 18 19 16 O 0.000000 17 O 2.634435 0.000000 18 H 3.290952 4.557007 0.000000 19 H 4.294712 4.857198 3.724642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777560 0.5890420 0.5706027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8558087136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569281060E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158800 -0.000004387 -0.000200715 2 6 0.000158992 0.000004500 -0.000201042 3 6 0.000077485 -0.000006546 -0.000082368 4 6 -0.000012208 0.000004098 0.000023831 5 6 -0.000012271 -0.000004084 0.000023927 6 6 0.000077255 0.000006565 -0.000082137 7 6 0.000237512 0.000006312 -0.000298437 8 6 0.000238310 -0.000006283 -0.000299270 9 1 0.000006781 -0.000000692 -0.000007721 10 1 -0.000009247 -0.000000954 0.000007506 11 1 -0.000009253 0.000000954 0.000007514 12 1 0.000006748 0.000000693 -0.000007692 13 1 0.000020006 0.000000438 -0.000026146 14 1 0.000026584 -0.000000119 -0.000030423 15 16 -0.000425549 0.000004933 0.000731089 16 8 0.000031834 -0.000002285 0.000095588 17 8 -0.000618386 -0.000002828 0.000403094 18 1 0.000026502 0.000000123 -0.000030346 19 1 0.000020105 -0.000000439 -0.000026252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731089 RMS 0.000174054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007302546 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23673 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880038 -0.744062 -0.935895 2 6 0 0.880141 0.744090 -0.936011 3 6 0 1.935147 1.416456 -0.158087 4 6 0 2.868682 0.729144 0.527267 5 6 0 2.868660 -0.729167 0.527273 6 6 0 1.935072 -1.416454 -0.158032 7 6 0 -0.032002 -1.470705 -1.603445 8 6 0 -0.031678 1.470754 -1.603840 9 1 0 1.923298 2.506598 -0.167246 10 1 0 3.647914 1.229000 1.101120 11 1 0 3.647899 -1.229043 1.101098 12 1 0 1.923179 -2.506597 -0.167170 13 1 0 -0.040580 -2.550716 -1.612203 14 1 0 -0.826369 1.042129 -2.198613 15 16 0 -2.058680 0.000757 0.778919 16 8 0 -3.158334 -0.000690 -0.097337 17 8 0 -1.800153 -0.000868 2.159527 18 1 0 -0.826753 -1.042075 -2.198136 19 1 0 -0.040104 2.550763 -1.612773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875046 2.468947 1.346698 0.000000 5 C 2.468948 2.875047 2.438209 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486522 3.780798 4.218203 3.674736 8 C 2.486521 1.343671 2.441629 3.674737 4.218206 9 H 3.499429 2.187604 1.090245 2.129657 3.441837 10 H 3.962770 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393779 2.184253 1.089204 12 H 2.187604 3.499430 3.923082 3.441837 2.129658 13 H 2.137506 3.487221 4.664377 4.878384 4.044636 14 H 2.774303 2.143634 3.453960 4.602367 4.921503 15 S 3.483016 3.482843 4.339682 4.987261 4.987464 16 O 4.190969 4.191342 5.287300 6.103090 6.102907 17 O 4.161417 4.161885 4.618724 4.999521 4.999249 18 H 2.143641 2.774317 4.223064 4.921512 4.602374 19 H 3.487219 2.137504 2.702662 4.044639 4.878386 6 7 8 9 10 6 C 0.000000 7 C 2.441627 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923080 4.658841 2.637936 0.000000 10 H 3.393777 5.305173 4.573254 2.493051 0.000000 11 H 2.134083 4.573252 5.305176 4.305573 2.458044 12 H 1.090246 2.637933 4.658842 5.013195 4.305573 13 H 2.702659 1.080081 4.021489 5.614370 5.937455 14 H 4.223051 2.701774 1.081206 3.719111 5.562586 15 S 4.340094 3.456628 3.456467 4.799022 5.846162 16 O 5.286857 3.768721 3.769704 5.666953 7.019504 17 O 4.618102 4.409845 4.410907 5.056218 5.684561 18 H 3.453963 1.081208 2.701785 4.927512 6.005457 19 H 4.664376 4.021487 1.080078 2.438534 4.765894 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765890 2.438528 0.000000 14 H 6.005447 4.927498 3.724229 0.000000 15 S 5.846474 4.799699 4.037351 3.386553 0.000000 16 O 7.019253 5.666235 4.303236 3.307702 1.406082 17 O 5.684185 5.055234 4.880960 4.585791 1.404605 18 H 5.562591 3.719109 1.799273 2.084205 3.386443 19 H 5.937458 5.614369 5.101479 1.799276 4.037000 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 3.306676 4.584849 0.000000 19 H 4.304627 4.882503 3.724238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702751 0.5871767 0.5677310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5868866660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326479230E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151810 -0.000004272 -0.000190981 2 6 0.000152011 0.000004393 -0.000191329 3 6 0.000074770 -0.000006355 -0.000079550 4 6 -0.000010489 0.000003983 0.000020096 5 6 -0.000010554 -0.000003966 0.000020198 6 6 0.000074529 0.000006373 -0.000079305 7 6 0.000226421 0.000006081 -0.000282605 8 6 0.000227266 -0.000006058 -0.000283484 9 1 0.000006534 -0.000000673 -0.000007438 10 1 -0.000008729 -0.000000925 0.000006791 11 1 -0.000008735 0.000000925 0.000006799 12 1 0.000006499 0.000000673 -0.000007407 13 1 0.000019049 0.000000421 -0.000024724 14 1 0.000025412 -0.000000080 -0.000028742 15 16 -0.000408414 0.000005223 0.000702897 16 8 0.000038354 -0.000002407 0.000089962 17 8 -0.000600212 -0.000002999 0.000382319 18 1 0.000025325 0.000000085 -0.000028661 19 1 0.000019154 -0.000000422 -0.000024836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702897 RMS 0.000166998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007754609 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48103 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885445 -0.744048 -0.942635 2 6 0 0.885558 0.744077 -0.942762 3 6 0 1.937719 1.416447 -0.160988 4 6 0 2.868529 0.729144 0.528074 5 6 0 2.868503 -0.729167 0.528084 6 6 0 1.937635 -1.416444 -0.160923 7 6 0 -0.024119 -1.470647 -1.613574 8 6 0 -0.023766 1.470699 -1.614003 9 1 0 1.926069 2.506586 -0.170424 10 1 0 3.645576 1.228994 1.104878 11 1 0 3.645558 -1.229038 1.104860 12 1 0 1.925936 -2.506585 -0.170333 13 1 0 -0.032640 -2.550639 -1.622613 14 1 0 -0.816597 1.041863 -2.211093 15 16 0 -2.063978 0.000831 0.788080 16 8 0 -3.157769 -0.000758 -0.095512 17 8 0 -1.816004 -0.000954 2.170676 18 1 0 -0.817015 -1.041806 -2.210576 19 1 0 -0.032120 2.550688 -1.623234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473192 0.000000 4 C 2.875048 2.468959 1.346699 0.000000 5 C 2.468959 2.875050 2.438204 1.458311 0.000000 6 C 1.473193 2.527052 2.832891 2.438202 1.346698 7 C 1.343656 2.486464 3.780758 4.218193 3.674746 8 C 2.486464 1.343657 2.441643 3.674747 4.218196 9 H 3.499404 2.187603 1.090242 2.129654 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184245 11 H 3.470688 3.962769 3.393769 2.184246 1.089199 12 H 2.187604 3.499405 3.923060 3.441830 2.129656 13 H 2.137527 3.487182 4.664379 4.878444 4.044736 14 H 2.774060 2.143518 3.453911 4.602280 4.921342 15 S 3.499902 3.499713 4.349514 4.992761 4.992982 16 O 4.197341 4.197750 5.289306 6.102285 6.102083 17 O 4.188403 4.188914 4.640702 5.017572 5.017271 18 H 2.143526 2.774074 4.222840 4.921352 4.602288 19 H 3.487180 2.137526 2.702765 4.044739 4.878446 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780759 2.941347 0.000000 9 H 3.923059 4.658787 2.637961 0.000000 10 H 3.393767 5.305158 4.573271 2.493058 0.000000 11 H 2.134087 4.573268 5.305161 4.305563 2.458031 12 H 1.090244 2.637958 4.658788 5.013171 4.305563 13 H 2.702762 1.080063 4.021357 5.614349 5.937517 14 H 4.222827 2.701437 1.081202 3.719135 5.562524 15 S 4.349963 3.477674 3.477497 4.808119 5.848738 16 O 5.288818 3.779530 3.780605 5.669021 7.017031 17 O 4.640018 4.437499 4.438657 5.076575 5.698907 18 H 3.453915 1.081203 2.701449 4.927253 6.005288 19 H 4.664379 4.021355 1.080060 2.438670 4.766017 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 4.766013 2.438663 0.000000 14 H 6.005278 4.927238 3.723838 0.000000 15 S 5.849078 4.808856 4.055585 3.410975 0.000000 16 O 7.016753 5.668229 4.312813 3.323225 1.406101 17 O 5.698492 5.075492 4.906151 4.613695 1.404658 18 H 5.562529 3.719133 1.799311 2.083669 3.410858 19 H 5.937519 5.614349 5.101327 1.799315 4.055201 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 3.322109 4.612670 0.000000 19 H 4.314335 4.907837 3.723848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629813 0.5852909 0.5648746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3206022350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050843566E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.48D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144741 -0.000004148 -0.000181237 2 6 0.000144954 0.000004276 -0.000181605 3 6 0.000072040 -0.000006155 -0.000076698 4 6 -0.000008747 0.000003865 0.000016476 5 6 -0.000008814 -0.000003845 0.000016585 6 6 0.000071788 0.000006174 -0.000076438 7 6 0.000215206 0.000005839 -0.000266823 8 6 0.000216101 -0.000005822 -0.000267752 9 1 0.000006288 -0.000000652 -0.000007155 10 1 -0.000008203 -0.000000894 0.000006093 11 1 -0.000008209 0.000000896 0.000006102 12 1 0.000006252 0.000000652 -0.000007122 13 1 0.000018084 0.000000404 -0.000023314 14 1 0.000024213 -0.000000045 -0.000027071 15 16 -0.000391235 0.000005522 0.000674596 16 8 0.000044941 -0.000002530 0.000084398 17 8 -0.000581715 -0.000003178 0.000361383 18 1 0.000024120 0.000000049 -0.000026986 19 1 0.000018195 -0.000000406 -0.000023432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674596 RMS 0.000159921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008272005 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72533 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890838 -0.744033 -0.949326 2 6 0 0.890962 0.744065 -0.949465 3 6 0 1.940313 1.416438 -0.163915 4 6 0 2.868428 0.729144 0.528782 5 6 0 2.868400 -0.729167 0.528795 6 6 0 1.940219 -1.416434 -0.163840 7 6 0 -0.016285 -1.470590 -1.623579 8 6 0 -0.015900 1.470645 -1.624047 9 1 0 1.928861 2.506574 -0.173624 10 1 0 3.643319 1.228987 1.108475 11 1 0 3.643297 -1.229032 1.108460 12 1 0 1.928712 -2.506572 -0.173517 13 1 0 -0.024756 -2.550563 -1.632880 14 1 0 -0.806888 1.041606 -2.223425 15 16 0 -2.069270 0.000913 0.797265 16 8 0 -3.157016 -0.000833 -0.093792 17 8 0 -1.832072 -0.001048 2.181805 18 1 0 -0.807343 -1.041546 -2.222864 19 1 0 -0.024188 2.550614 -1.633559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468969 1.346700 0.000000 5 C 2.468970 2.875053 2.438199 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438197 1.346699 7 C 1.343643 2.486408 3.780718 4.218183 3.674756 8 C 2.486408 1.343644 2.441658 3.674758 4.218186 9 H 3.499379 2.187602 1.090240 2.129652 3.441823 10 H 3.962765 3.470697 2.134091 1.089194 2.184238 11 H 3.470697 3.962766 3.393759 2.184240 1.089193 12 H 2.187603 3.499380 3.923039 3.441824 2.129654 13 H 2.137548 3.487144 4.664381 4.878502 4.044833 14 H 2.773825 2.143408 3.453866 4.602197 4.921188 15 S 3.516784 3.516577 4.359396 4.998327 4.998568 16 O 4.203500 4.203948 5.291156 6.101348 6.101125 17 O 4.215477 4.216036 4.662892 5.035908 5.035577 18 H 2.143416 2.773840 4.222626 4.921198 4.602205 19 H 3.487141 2.137546 2.702864 4.044836 4.878504 6 7 8 9 10 6 C 0.000000 7 C 2.441656 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923037 4.658734 2.637986 0.000000 10 H 3.393757 5.305143 4.573288 2.493065 0.000000 11 H 2.134090 4.573285 5.305146 4.305553 2.458019 12 H 1.090242 2.637983 4.658735 5.013146 4.305553 13 H 2.702861 1.080046 4.021228 5.614329 5.937576 14 H 4.222611 2.701110 1.081198 3.719158 5.562464 15 S 4.359885 3.498651 3.498456 4.817262 5.851384 16 O 5.290618 3.790070 3.791245 5.670944 7.014446 17 O 4.662140 4.465153 4.466417 5.097140 5.713574 18 H 3.453870 1.081200 2.701123 4.927002 6.005125 19 H 4.664380 4.021225 1.080043 2.438801 4.766136 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 4.766131 2.438794 0.000000 14 H 6.005114 4.926986 3.723459 0.000000 15 S 5.851755 4.818066 4.073779 3.435290 0.000000 16 O 7.014139 5.670072 4.322149 3.338430 1.406122 17 O 5.713115 5.095949 4.931353 4.641571 1.404713 18 H 5.562470 3.719156 1.799349 2.083152 3.435165 19 H 5.937579 5.614328 5.101178 1.799352 4.073358 16 17 18 19 16 O 0.000000 17 O 2.633215 0.000000 18 H 3.337214 4.640454 0.000000 19 H 4.323816 4.933197 3.723470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558770 0.5833847 0.5620345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0570468694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742313154E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137605 -0.000004019 -0.000171474 2 6 0.000137822 0.000004148 -0.000171868 3 6 0.000069305 -0.000005942 -0.000073824 4 6 -0.000006969 0.000003740 0.000012972 5 6 -0.000007043 -0.000003715 0.000013090 6 6 0.000069036 0.000005964 -0.000073553 7 6 0.000203894 0.000005584 -0.000251121 8 6 0.000204842 -0.000005571 -0.000252097 9 1 0.000006040 -0.000000630 -0.000006868 10 1 -0.000007666 -0.000000863 0.000005413 11 1 -0.000007672 0.000000864 0.000005425 12 1 0.000006002 0.000000631 -0.000006834 13 1 0.000017114 0.000000386 -0.000021913 14 1 0.000022989 -0.000000013 -0.000025413 15 16 -0.000374072 0.000005835 0.000646198 16 8 0.000051575 -0.000002661 0.000078933 17 8 -0.000562916 -0.000003365 0.000340290 18 1 0.000022888 0.000000015 -0.000025320 19 1 0.000017228 -0.000000388 -0.000022035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646198 RMS 0.000152835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008865865 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96962 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896214 -0.744018 -0.955962 2 6 0 0.896350 0.744053 -0.956115 3 6 0 1.942930 1.416429 -0.166871 4 6 0 2.868388 0.729144 0.529382 5 6 0 2.868356 -0.729166 0.529400 6 6 0 1.942826 -1.416424 -0.166784 7 6 0 -0.008509 -1.470534 -1.633452 8 6 0 -0.008088 1.470592 -1.633963 9 1 0 1.931675 2.506563 -0.176849 10 1 0 3.641154 1.228981 1.111901 11 1 0 3.641128 -1.229026 1.111890 12 1 0 1.931510 -2.506559 -0.176723 13 1 0 -0.016935 -2.550489 -1.642998 14 1 0 -0.797253 1.041357 -2.235593 15 16 0 -2.074557 0.001004 0.806474 16 8 0 -3.156058 -0.000915 -0.092187 17 8 0 -1.848372 -0.001154 2.192912 18 1 0 -0.797750 -1.041295 -2.234983 19 1 0 -0.016313 2.550543 -1.643741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473202 0.000000 4 C 2.875052 2.468980 1.346701 0.000000 5 C 2.468980 2.875055 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438191 1.346700 7 C 1.343631 2.486353 3.780679 4.218173 3.674767 8 C 2.486352 1.343631 2.441672 3.674769 4.218176 9 H 3.499354 2.187601 1.090238 2.129650 3.441817 10 H 3.962761 3.470705 2.134094 1.089188 2.184231 11 H 3.470705 3.962763 3.393750 2.184233 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129652 13 H 2.137568 3.487105 4.664382 4.878558 4.044927 14 H 2.773599 2.143302 3.453823 4.602118 4.921040 15 S 3.533655 3.533430 4.369327 5.003966 5.004229 16 O 4.209420 4.209912 5.292836 6.100269 6.100023 17 O 4.242642 4.243254 4.685305 5.054552 5.054186 18 H 2.143311 2.773616 4.222419 4.921051 4.602127 19 H 3.487102 2.137566 2.702960 4.044930 4.878560 6 7 8 9 10 6 C 0.000000 7 C 2.441670 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923016 4.658681 2.638010 0.000000 10 H 3.393747 5.305128 4.573304 2.493072 0.000000 11 H 2.134094 4.573301 5.305132 4.305543 2.458007 12 H 1.090240 2.638007 4.658682 5.013122 4.305543 13 H 2.702957 1.080030 4.021101 5.614308 5.937632 14 H 4.222403 2.700794 1.081195 3.719181 5.562407 15 S 4.369862 3.519548 3.519334 4.826452 5.854106 16 O 5.292243 3.800308 3.801595 5.672710 7.011744 17 O 4.684478 4.492798 4.494180 5.117926 5.728587 18 H 3.453827 1.081197 2.700809 4.926761 6.004969 19 H 4.664381 4.021098 1.080026 2.438927 4.766251 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 4.766246 2.438919 0.000000 14 H 6.004957 4.926744 3.723094 0.000000 15 S 5.854511 4.827330 4.091924 3.459481 0.000000 16 O 7.011404 5.671749 4.331216 3.353279 1.406144 17 O 5.728079 5.116613 4.956559 4.669404 1.404768 18 H 5.562413 3.719179 1.799385 2.082652 3.459347 19 H 5.937636 5.614307 5.101032 1.799388 4.091463 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 3.351951 4.668185 0.000000 19 H 4.333043 4.958579 3.723105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489653 0.5814583 0.5592112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7963217070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400882257E-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 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130423 -0.000003869 -0.000161735 2 6 0.000130656 0.000004009 -0.000162153 3 6 0.000066545 -0.000005717 -0.000070892 4 6 -0.000005143 0.000003612 0.000009566 5 6 -0.000005214 -0.000003583 0.000009687 6 6 0.000066262 0.000005737 -0.000070602 7 6 0.000192492 0.000005315 -0.000235493 8 6 0.000193496 -0.000005309 -0.000236523 9 1 0.000005793 -0.000000608 -0.000006583 10 1 -0.000007116 -0.000000828 0.000004751 11 1 -0.000007124 0.000000830 0.000004762 12 1 0.000005754 0.000000608 -0.000006546 13 1 0.000016142 0.000000368 -0.000020533 14 1 0.000021746 0.000000016 -0.000023770 15 16 -0.000356994 0.000006159 0.000617750 16 8 0.000058232 -0.000002792 0.000073601 17 8 -0.000543856 -0.000003566 0.000319055 18 1 0.000021639 -0.000000013 -0.000023675 19 1 0.000016267 -0.000000371 -0.000020666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617750 RMS 0.000145754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009552547 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21392 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901569 -0.744003 -0.962538 2 6 0 0.901718 0.744040 -0.962707 3 6 0 1.945572 1.416420 -0.169856 4 6 0 2.868417 0.729144 0.529869 5 6 0 2.868380 -0.729166 0.529891 6 6 0 1.945457 -1.416414 -0.169757 7 6 0 -0.000799 -1.470480 -1.643182 8 6 0 -0.000338 1.470541 -1.643740 9 1 0 1.934515 2.506552 -0.180098 10 1 0 3.639093 1.228974 1.115144 11 1 0 3.639063 -1.229020 1.115138 12 1 0 1.934330 -2.506547 -0.179952 13 1 0 -0.009185 -2.550417 -1.652957 14 1 0 -0.787708 1.041117 -2.247580 15 16 0 -2.079835 0.001106 0.815707 16 8 0 -3.154875 -0.001007 -0.090709 17 8 0 -1.864918 -0.001272 2.203993 18 1 0 -0.788251 -1.041052 -2.246915 19 1 0 -0.008503 2.550474 -1.653771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875054 2.468989 1.346702 0.000000 5 C 2.468990 2.875056 2.438188 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438186 1.346701 7 C 1.343619 2.486299 3.780640 4.218163 3.674777 8 C 2.486298 1.343620 2.441686 3.674779 4.218167 9 H 3.499328 2.187599 1.090235 2.129649 3.441810 10 H 3.962757 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962759 3.393740 2.184225 1.089182 12 H 2.187600 3.499330 3.922996 3.441811 2.129650 13 H 2.137588 3.487068 4.664383 4.878611 4.045018 14 H 2.773382 2.143202 3.453782 4.602043 4.920897 15 S 3.550510 3.550264 4.379310 5.009685 5.009973 16 O 4.215076 4.215616 5.294330 6.099039 6.098767 17 O 4.269897 4.270568 4.707956 5.073525 5.073121 18 H 2.143211 2.773399 4.222219 4.920909 4.602052 19 H 3.487064 2.137586 2.703053 4.045021 4.878614 6 7 8 9 10 6 C 0.000000 7 C 2.441683 0.000000 8 C 3.780642 2.941021 0.000000 9 H 3.922994 4.658630 2.638034 0.000000 10 H 3.393737 5.305114 4.573320 2.493079 0.000000 11 H 2.134097 4.573317 5.305118 4.305533 2.457994 12 H 1.090238 2.638030 4.658631 5.013098 4.305533 13 H 2.703049 1.080014 4.020978 5.614287 5.937687 14 H 4.222203 2.700489 1.081193 3.719203 5.562353 15 S 4.379895 3.540352 3.540118 4.835690 5.856916 16 O 5.293676 3.810212 3.811622 5.674304 7.008918 17 O 4.707045 4.520428 4.521940 5.138945 5.743974 18 H 3.453787 1.081195 2.700505 4.926528 6.004818 19 H 4.664382 4.020975 1.080010 2.439049 4.766362 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 4.766357 2.439041 0.000000 14 H 6.004806 4.926509 3.722740 0.000000 15 S 5.857360 4.836650 4.110008 3.483525 0.000000 16 O 7.008543 5.673244 4.339986 3.367729 1.406167 17 O 5.743412 5.137498 4.981762 4.697176 1.404824 18 H 5.562359 3.719201 1.799420 2.082170 3.483381 19 H 5.937690 5.614285 5.100891 1.799424 4.109504 16 17 18 19 16 O 0.000000 17 O 2.632422 0.000000 18 H 3.366278 4.695843 0.000000 19 H 4.341990 4.983977 3.722752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422505 0.5795117 0.5564056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5385396454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026627079E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.24D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123216 -0.000003718 -0.000152027 2 6 0.000123459 0.000003866 -0.000152470 3 6 0.000063793 -0.000005473 -0.000067955 4 6 -0.000003265 0.000003459 0.000006285 5 6 -0.000003341 -0.000003428 0.000006416 6 6 0.000063495 0.000005495 -0.000067647 7 6 0.000181048 0.000005038 -0.000219999 8 6 0.000182118 -0.000005037 -0.000221093 9 1 0.000005548 -0.000000582 -0.000006295 10 1 -0.000006556 -0.000000791 0.000004111 11 1 -0.000006562 0.000000794 0.000004122 12 1 0.000005505 0.000000583 -0.000006257 13 1 0.000015167 0.000000349 -0.000019165 14 1 0.000020484 0.000000043 -0.000022144 15 16 -0.000340074 0.000006503 0.000589296 16 8 0.000064879 -0.000002934 0.000068470 17 8 -0.000524585 -0.000003775 0.000297700 18 1 0.000020371 -0.000000040 -0.000022043 19 1 0.000015300 -0.000000352 -0.000019304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589296 RMS 0.000138700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010349391 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45822 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906897 -0.743988 -0.969048 2 6 0 0.907061 0.744028 -0.969234 3 6 0 1.948244 1.416412 -0.172873 4 6 0 2.868522 0.729144 0.530234 5 6 0 2.868481 -0.729165 0.530262 6 6 0 1.948115 -1.416403 -0.172759 7 6 0 0.006834 -1.470426 -1.652756 8 6 0 0.007340 1.470491 -1.653368 9 1 0 1.937381 2.506540 -0.183374 10 1 0 3.637151 1.228968 1.118190 11 1 0 3.637116 -1.229013 1.118188 12 1 0 1.937174 -2.506534 -0.183205 13 1 0 -0.001518 -2.550347 -1.662746 14 1 0 -0.778267 1.040886 -2.259368 15 16 0 -2.085106 0.001219 0.824966 16 8 0 -3.153449 -0.001109 -0.089371 17 8 0 -1.881726 -0.001403 2.215045 18 1 0 -0.778862 -1.040818 -2.258642 19 1 0 -0.000768 2.550407 -1.663640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875054 2.468999 1.346703 0.000000 5 C 2.469000 2.875057 2.438183 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438180 1.346702 7 C 1.343608 2.486246 3.780603 4.218153 3.674787 8 C 2.486246 1.343609 2.441700 3.674789 4.218158 9 H 3.499302 2.187598 1.090233 2.129647 3.441804 10 H 3.962752 3.470720 2.134101 1.089177 2.184216 11 H 3.470720 3.962755 3.393730 2.184218 1.089177 12 H 2.187599 3.499304 3.922975 3.441804 2.129649 13 H 2.137608 3.487031 4.664383 4.878663 4.045105 14 H 2.773172 2.143105 3.453743 4.601971 4.920761 15 S 3.567338 3.567069 4.389346 5.015493 5.015808 16 O 4.220440 4.221034 5.295621 6.097648 6.097348 17 O 4.297244 4.297981 4.730859 5.092852 5.092406 18 H 2.143116 2.773190 4.222027 4.920773 4.601980 19 H 3.487027 2.137605 2.703142 4.045109 4.878666 6 7 8 9 10 6 C 0.000000 7 C 2.441697 0.000000 8 C 3.780605 2.940918 0.000000 9 H 3.922973 4.658579 2.638056 0.000000 10 H 3.393727 5.305099 4.573335 2.493086 0.000000 11 H 2.134100 4.573332 5.305104 4.305523 2.457981 12 H 1.090236 2.638051 4.658580 5.013074 4.305522 13 H 2.703138 1.079999 4.020859 5.614266 5.937738 14 H 4.222010 2.700195 1.081191 3.719225 5.562301 15 S 4.389986 3.561047 3.560790 4.844975 5.859828 16 O 5.294900 3.819745 3.821292 5.675710 7.005965 17 O 4.729854 4.548030 4.549688 5.160211 5.759767 18 H 3.453748 1.081193 2.700212 4.926303 6.004673 19 H 4.664382 4.020855 1.079995 2.439166 4.766470 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766463 2.439157 0.000000 14 H 6.004660 4.926283 3.722399 0.000000 15 S 5.860314 4.846027 4.128019 3.507400 0.000000 16 O 7.005549 5.674540 4.348425 3.381735 1.406191 17 O 5.759144 5.158613 5.006952 4.724867 1.404881 18 H 5.562307 3.719223 1.799454 2.081704 3.507243 19 H 5.937743 5.614264 5.100754 1.799458 4.127467 16 17 18 19 16 O 0.000000 17 O 2.632036 0.000000 18 H 3.380147 4.723407 0.000000 19 H 4.350626 5.009385 3.722412 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357373 0.5775449 0.5536186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2838261587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619722297E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.09D-09 Max=5.19D-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 0.000116017 -0.000003544 -0.000142374 2 6 0.000116274 0.000003709 -0.000142838 3 6 0.000061041 -0.000005217 -0.000065001 4 6 -0.000001331 0.000003307 0.000003114 5 6 -0.000001405 -0.000003268 0.000003256 6 6 0.000060728 0.000005237 -0.000064669 7 6 0.000169593 0.000004740 -0.000204668 8 6 0.000170732 -0.000004749 -0.000205834 9 1 0.000005302 -0.000000557 -0.000006007 10 1 -0.000005985 -0.000000753 0.000003496 11 1 -0.000005992 0.000000756 0.000003507 12 1 0.000005256 0.000000554 -0.000005963 13 1 0.000014200 0.000000328 -0.000017822 14 1 0.000019208 0.000000065 -0.000020541 15 16 -0.000323431 0.000006862 0.000560934 16 8 0.000071497 -0.000003082 0.000063578 17 8 -0.000505137 -0.000003997 0.000276243 18 1 0.000019088 -0.000000058 -0.000020439 19 1 0.000014344 -0.000000334 -0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560934 RMS 0.000131697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011282475 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70251 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912194 -0.743973 -0.975484 2 6 0 0.912375 0.744016 -0.975690 3 6 0 1.950946 1.416403 -0.175922 4 6 0 2.868715 0.729144 0.530469 5 6 0 2.868669 -0.729164 0.530502 6 6 0 1.950803 -1.416393 -0.175791 7 6 0 0.014378 -1.470375 -1.662160 8 6 0 0.014935 1.470443 -1.662832 9 1 0 1.940277 2.506529 -0.186677 10 1 0 3.635345 1.228962 1.121023 11 1 0 3.635304 -1.229007 1.121027 12 1 0 1.940046 -2.506521 -0.186481 13 1 0 0.006057 -2.550279 -1.672351 14 1 0 -0.768948 1.040664 -2.270935 15 16 0 -2.090368 0.001346 0.834249 16 8 0 -3.151758 -0.001222 -0.088186 17 8 0 -1.898814 -0.001551 2.226065 18 1 0 -0.769601 -1.040592 -2.270140 19 1 0 0.006883 2.550343 -1.673334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526961 1.473216 0.000000 4 C 2.875055 2.469008 1.346704 0.000000 5 C 2.469009 2.875058 2.438177 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438174 1.346704 7 C 1.343598 2.486195 3.780567 4.218144 3.674796 8 C 2.486194 1.343599 2.441713 3.674799 4.218149 9 H 3.499277 2.187596 1.090231 2.129646 3.441797 10 H 3.962747 3.470727 2.134104 1.089171 2.184208 11 H 3.470727 3.962750 3.393720 2.184210 1.089171 12 H 2.187597 3.499279 3.922954 3.441797 2.129648 13 H 2.137627 3.486994 4.664382 4.878713 4.045190 14 H 2.772970 2.143013 3.453706 4.601901 4.920629 15 S 3.584133 3.583839 4.399438 5.021401 5.021748 16 O 4.225480 4.226135 5.296693 6.096086 6.095754 17 O 4.324681 4.325492 4.754028 5.112562 5.112068 18 H 2.143024 2.772989 4.221842 4.920642 4.601912 19 H 3.486990 2.137624 2.703228 4.045194 4.878716 6 7 8 9 10 6 C 0.000000 7 C 2.441709 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922951 4.658530 2.638077 0.000000 10 H 3.393716 5.305085 4.573350 2.493093 0.000000 11 H 2.134103 4.573346 5.305090 4.305512 2.457969 12 H 1.090234 2.638072 4.658531 5.013050 4.305512 13 H 2.703225 1.079985 4.020744 5.614245 5.937788 14 H 4.221824 2.699911 1.081190 3.719246 5.562251 15 S 4.400139 3.581616 3.581335 4.854310 5.862855 16 O 5.295896 3.828867 3.830568 5.676913 7.002879 17 O 4.752919 4.575591 4.577414 5.181737 5.776002 18 H 3.453711 1.081193 2.699929 4.926086 6.004533 19 H 4.664381 4.020740 1.079980 2.439279 4.766573 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766566 2.439270 0.000000 14 H 6.004519 4.926065 3.722070 0.000000 15 S 5.863389 4.855463 4.145942 3.531077 0.000000 16 O 7.002419 5.675620 4.356498 3.395248 1.406216 17 O 5.775311 5.179971 5.032116 4.752454 1.404938 18 H 5.562258 3.719244 1.799488 2.081255 3.530905 19 H 5.937793 5.614243 5.100622 1.799492 4.145337 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 3.393506 4.750851 0.000000 19 H 4.358921 5.034794 3.722085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294317 0.5755579 0.5508508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0323222581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131180454239E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.90D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108844 -0.000003363 -0.000132794 2 6 0.000109116 0.000003535 -0.000133302 3 6 0.000058326 -0.000004936 -0.000062061 4 6 0.000000650 0.000003127 0.000000089 5 6 0.000000567 -0.000003083 0.000000243 6 6 0.000057987 0.000004960 -0.000061709 7 6 0.000158182 0.000004431 -0.000189569 8 6 0.000159398 -0.000004443 -0.000190800 9 1 0.000005060 -0.000000529 -0.000005717 10 1 -0.000005400 -0.000000709 0.000002904 11 1 -0.000005407 0.000000713 0.000002917 12 1 0.000005012 0.000000529 -0.000005673 13 1 0.000013229 0.000000308 -0.000016487 14 1 0.000017927 0.000000081 -0.000018977 15 16 -0.000307101 0.000007238 0.000532716 16 8 0.000078032 -0.000003234 0.000059022 17 8 -0.000485601 -0.000004233 0.000254709 18 1 0.000017798 -0.000000077 -0.000018865 19 1 0.000013380 -0.000000313 -0.000016645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532716 RMS 0.000124771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012376875 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94681 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917453 -0.743958 -0.981837 2 6 0 0.917653 0.744005 -0.982066 3 6 0 1.953684 1.416395 -0.179005 4 6 0 2.869007 0.729144 0.530562 5 6 0 2.868955 -0.729163 0.530602 6 6 0 1.953524 -1.416382 -0.178856 7 6 0 0.021822 -1.470325 -1.671377 8 6 0 0.022436 1.470398 -1.672117 9 1 0 1.943206 2.506518 -0.190008 10 1 0 3.633694 1.228955 1.123626 11 1 0 3.633646 -1.229001 1.123637 12 1 0 1.942948 -2.506508 -0.189783 13 1 0 0.013526 -2.550214 -1.681755 14 1 0 -0.759769 1.040450 -2.282258 15 16 0 -2.095620 0.001488 0.843556 16 8 0 -3.149782 -0.001348 -0.087168 17 8 0 -1.916198 -0.001717 2.237044 18 1 0 -0.760489 -1.040374 -2.281386 19 1 0 0.014437 2.550281 -1.682840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473219 0.000000 4 C 2.875055 2.469017 1.346706 0.000000 5 C 2.469018 2.875059 2.438172 1.458307 0.000000 6 C 1.473220 2.526944 2.832777 2.438168 1.346705 7 C 1.343588 2.486145 3.780531 4.218135 3.674806 8 C 2.486144 1.343589 2.441725 3.674809 4.218140 9 H 3.499251 2.187594 1.090229 2.129645 3.441790 10 H 3.962742 3.470733 2.134107 1.089166 2.184200 11 H 3.470733 3.962745 3.393710 2.184202 1.089165 12 H 2.187595 3.499253 3.922932 3.441791 2.129647 13 H 2.137646 3.486959 4.664381 4.878760 4.045271 14 H 2.772775 2.142925 3.453670 4.601835 4.920503 15 S 3.600883 3.600561 4.409587 5.027422 5.027802 16 O 4.230166 4.230888 5.297527 6.094344 6.093976 17 O 4.352206 4.353100 4.777481 5.132683 5.132135 18 H 2.142937 2.772796 4.221665 4.920517 4.601846 19 H 3.486954 2.137643 2.703312 4.045276 4.878765 6 7 8 9 10 6 C 0.000000 7 C 2.441721 0.000000 8 C 3.780533 2.940722 0.000000 9 H 3.922930 4.658481 2.638096 0.000000 10 H 3.393706 5.305070 4.573364 2.493100 0.000000 11 H 2.134106 4.573359 5.305076 4.305502 2.457956 12 H 1.090232 2.638091 4.658483 5.013026 4.305502 13 H 2.703307 1.079971 4.020633 5.614224 5.937836 14 H 4.221645 2.699638 1.081190 3.719266 5.562203 15 S 4.410357 3.602038 3.601731 4.863697 5.866016 16 O 5.296646 3.837536 3.839409 5.677895 6.999657 17 O 4.776254 4.603096 4.605102 5.203540 5.792715 18 H 3.453676 1.081193 2.699658 4.925877 6.004398 19 H 4.664380 4.020628 1.079966 2.439387 4.766673 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 4.766665 2.439377 0.000000 14 H 6.004384 4.925854 3.721754 0.000000 15 S 5.866603 4.864963 4.163757 3.554526 0.000000 16 O 6.999148 5.676465 4.364166 3.408214 1.406241 17 O 5.791949 5.201584 5.057238 4.779910 1.404995 18 H 5.562210 3.719264 1.799520 2.080824 3.554337 19 H 5.937840 5.614222 5.100495 1.799525 4.163095 16 17 18 19 16 O 0.000000 17 O 2.631291 0.000000 18 H 3.406301 4.778146 0.000000 19 H 4.366836 5.060191 3.721770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233408 0.5735504 0.5481035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7841871669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131709228042E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101728 -0.000003161 -0.000123352 2 6 0.000102015 0.000003346 -0.000123894 3 6 0.000055658 -0.000004638 -0.000059114 4 6 0.000002666 0.000002954 -0.000002802 5 6 0.000002579 -0.000002903 -0.000002637 6 6 0.000055295 0.000004663 -0.000058737 7 6 0.000146848 0.000004117 -0.000174728 8 6 0.000148146 -0.000004135 -0.000176036 9 1 0.000004821 -0.000000497 -0.000005429 10 1 -0.000004804 -0.000000665 0.000002339 11 1 -0.000004812 0.000000669 0.000002353 12 1 0.000004769 0.000000496 -0.000005381 13 1 0.000012274 0.000000286 -0.000015188 14 1 0.000016644 0.000000098 -0.000017439 15 16 -0.000291194 0.000007636 0.000504712 16 8 0.000084447 -0.000003394 0.000054842 17 8 -0.000466020 -0.000004486 0.000233165 18 1 0.000016506 -0.000000095 -0.000017321 19 1 0.000012435 -0.000000292 -0.000015355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504712 RMS 0.000117949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013660795 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19110 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922669 -0.743943 -0.988099 2 6 0 0.922891 0.743993 -0.988352 3 6 0 1.956461 1.416387 -0.182123 4 6 0 2.869413 0.729144 0.530503 5 6 0 2.869354 -0.729162 0.530550 6 6 0 1.956282 -1.416372 -0.181953 7 6 0 0.029150 -1.470277 -1.680390 8 6 0 0.029829 1.470354 -1.681206 9 1 0 1.946173 2.506507 -0.193370 10 1 0 3.632217 1.228949 1.125979 11 1 0 3.632162 -1.228994 1.125998 12 1 0 1.945884 -2.506495 -0.193111 13 1 0 0.020875 -2.550151 -1.690941 14 1 0 -0.750753 1.040244 -2.293310 15 16 0 -2.100861 0.001647 0.852885 16 8 0 -3.147496 -0.001489 -0.086332 17 8 0 -1.933899 -0.001905 2.247977 18 1 0 -0.751548 -1.040164 -2.292350 19 1 0 0.021883 2.550222 -1.692140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526924 1.473223 0.000000 4 C 2.875055 2.469026 1.346707 0.000000 5 C 2.469027 2.875059 2.438166 1.458305 0.000000 6 C 1.473223 2.526926 2.832758 2.438162 1.346706 7 C 1.343579 2.486097 3.780497 4.218126 3.674815 8 C 2.486096 1.343580 2.441736 3.674818 4.218132 9 H 3.499225 2.187592 1.090227 2.129644 3.441784 10 H 3.962736 3.470739 2.134110 1.089160 2.184192 11 H 3.470739 3.962740 3.393699 2.184194 1.089159 12 H 2.187593 3.499228 3.922911 3.441784 2.129647 13 H 2.137664 3.486925 4.664380 4.878806 4.045350 14 H 2.772588 2.142840 3.453637 4.601772 4.920382 15 S 3.617577 3.617223 4.419796 5.033567 5.033986 16 O 4.234462 4.235260 5.298106 6.092413 6.092005 17 O 4.379816 4.380803 4.801234 5.153247 5.152640 18 H 2.142854 2.772611 4.221494 4.920396 4.601784 19 H 3.486920 2.137661 2.703392 4.045355 4.878811 6 7 8 9 10 6 C 0.000000 7 C 2.441732 0.000000 8 C 3.780499 2.940631 0.000000 9 H 3.922908 4.658434 2.638113 0.000000 10 H 3.393695 5.305056 4.573377 2.493108 0.000000 11 H 2.134109 4.573371 5.305062 4.305492 2.457943 12 H 1.090230 2.638108 4.658436 5.013002 4.305492 13 H 2.703387 1.079957 4.020527 5.614203 5.937881 14 H 4.221473 2.699377 1.081191 3.719286 5.562156 15 S 4.420642 3.622290 3.621955 4.873136 5.869330 16 O 5.297130 3.845704 3.847770 5.678640 6.996298 17 O 4.799874 4.630523 4.632737 5.225635 5.809951 18 H 3.453643 1.081194 2.699398 4.925676 6.004269 19 H 4.664379 4.020522 1.079952 2.439490 4.766768 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 H 4.766760 2.439479 0.000000 14 H 6.004254 4.925652 3.721450 0.000000 15 S 5.869976 4.874528 4.181445 3.577712 0.000000 16 O 6.995733 5.677057 4.371387 3.420576 1.406266 17 O 5.809098 5.223466 5.082300 4.807203 1.405051 18 H 5.562164 3.719283 1.799552 2.080409 3.577502 19 H 5.937886 5.614201 5.100372 1.799557 4.180721 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 3.418469 4.805258 0.000000 19 H 4.374335 5.085564 3.721467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174728 0.5715222 0.5453774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5396000015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206570809E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.71D-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 0.000094715 -0.000002943 -0.000114060 2 6 0.000095020 0.000003143 -0.000114643 3 6 0.000053028 -0.000004318 -0.000056190 4 6 0.000004730 0.000002760 -0.000005547 5 6 0.000004637 -0.000002702 -0.000005368 6 6 0.000052640 0.000004346 -0.000055787 7 6 0.000135636 0.000003787 -0.000160196 8 6 0.000137021 -0.000003811 -0.000161585 9 1 0.000004588 -0.000000464 -0.000005143 10 1 -0.000004200 -0.000000616 0.000001805 11 1 -0.000004209 0.000000622 0.000001820 12 1 0.000004533 0.000000463 -0.000005093 13 1 0.000011329 0.000000263 -0.000013914 14 1 0.000015362 0.000000108 -0.000015945 15 16 -0.000275801 0.000008052 0.000477016 16 8 0.000090719 -0.000003560 0.000051117 17 8 -0.000446464 -0.000004754 0.000211625 18 1 0.000015214 -0.000000105 -0.000015819 19 1 0.000011502 -0.000000270 -0.000014093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477016 RMS 0.000111259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015175124 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43539 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927835 -0.743927 -0.994256 2 6 0 0.928081 0.743982 -0.994539 3 6 0 1.959283 1.416379 -0.185278 4 6 0 2.869947 0.729143 0.530278 5 6 0 2.869880 -0.729160 0.530334 6 6 0 1.959082 -1.416361 -0.185084 7 6 0 0.036346 -1.470231 -1.689175 8 6 0 0.037098 1.470314 -1.690079 9 1 0 1.949180 2.506496 -0.196763 10 1 0 3.630941 1.228942 1.128061 11 1 0 3.630877 -1.228987 1.128088 12 1 0 1.948856 -2.506481 -0.196465 13 1 0 0.028086 -2.550090 -1.699887 14 1 0 -0.741924 1.040047 -2.304061 15 16 0 -2.106091 0.001827 0.862234 16 8 0 -3.144877 -0.001647 -0.085693 17 8 0 -1.951938 -0.002118 2.258854 18 1 0 -0.742803 -1.039963 -2.303000 19 1 0 0.029205 2.550166 -1.701217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526906 1.473227 0.000000 4 C 2.875055 2.469034 1.346708 0.000000 5 C 2.469035 2.875060 2.438160 1.458303 0.000000 6 C 1.473227 2.526908 2.832740 2.438156 1.346708 7 C 1.343570 2.486051 3.780463 4.218117 3.674823 8 C 2.486050 1.343571 2.441747 3.674827 4.218124 9 H 3.499199 2.187589 1.090224 2.129644 3.441777 10 H 3.962730 3.470745 2.134112 1.089153 2.184183 11 H 3.470745 3.962734 3.393689 2.184186 1.089153 12 H 2.187590 3.499202 3.922890 3.441777 2.129646 13 H 2.137682 3.486892 4.664379 4.878850 4.045425 14 H 2.772408 2.142759 3.453604 4.601712 4.920266 15 S 3.634200 3.633813 4.430068 5.039855 5.040316 16 O 4.238331 4.239215 5.298411 6.090286 6.089833 17 O 4.407505 4.408597 4.825304 5.174291 5.173616 18 H 2.142774 2.772433 4.221330 4.920281 4.601724 19 H 3.486886 2.137679 2.703469 4.045430 4.878856 6 7 8 9 10 6 C 0.000000 7 C 2.441742 0.000000 8 C 3.780466 2.940545 0.000000 9 H 3.922887 4.658388 2.638129 0.000000 10 H 3.393684 5.305041 4.573388 2.493115 0.000000 11 H 2.134111 4.573382 5.305049 4.305481 2.457930 12 H 1.090228 2.638123 4.658390 5.012977 4.305481 13 H 2.703464 1.079944 4.020426 5.614182 5.937924 14 H 4.221308 2.699127 1.081193 3.719303 5.562112 15 S 4.431000 3.642344 3.641979 4.882629 5.872820 16 O 5.297328 3.853319 3.855604 5.679131 6.992800 17 O 4.823794 4.657849 4.660299 5.248039 5.827756 18 H 3.453611 1.081196 2.699150 4.925483 6.004145 19 H 4.664377 4.020421 1.079938 2.439589 4.766859 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 H 4.766850 2.439577 0.000000 14 H 6.004128 4.925456 3.721160 0.000000 15 S 5.873533 4.884163 4.198982 3.600594 0.000000 16 O 6.992172 5.677374 4.378113 3.432268 1.406291 17 O 5.826806 5.245628 5.107277 4.834298 1.405107 18 H 5.562120 3.719300 1.799583 2.080011 3.600359 19 H 5.937930 5.614180 5.100256 1.799588 4.198190 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 3.429943 4.832146 0.000000 19 H 4.381376 5.110894 3.721178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118376 0.5694731 0.5426740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2987661797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132673132402E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.73D-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 0.000087838 -0.000002707 -0.000104957 2 6 0.000088159 0.000002923 -0.000105581 3 6 0.000050460 -0.000003976 -0.000053306 4 6 0.000006831 0.000002545 -0.000008134 5 6 0.000006730 -0.000002480 -0.000007940 6 6 0.000050044 0.000004007 -0.000052877 7 6 0.000124584 0.000003446 -0.000146015 8 6 0.000126069 -0.000003476 -0.000147498 9 1 0.000004360 -0.000000429 -0.000004861 10 1 -0.000003590 -0.000000565 0.000001304 11 1 -0.000003599 0.000000571 0.000001321 12 1 0.000004301 0.000000429 -0.000004806 13 1 0.000010401 0.000000240 -0.000012674 14 1 0.000014087 0.000000114 -0.000014495 15 16 -0.000261001 0.000008496 0.000449715 16 8 0.000096810 -0.000003736 0.000047909 17 8 -0.000426998 -0.000005042 0.000190121 18 1 0.000013928 -0.000000111 -0.000014361 19 1 0.000010585 -0.000000247 -0.000012864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449715 RMS 0.000104732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016965462 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67968 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932942 -0.743911 -1.000298 2 6 0 0.933216 0.743971 -1.000613 3 6 0 1.962154 1.416371 -0.188472 4 6 0 2.870628 0.729143 0.529874 5 6 0 2.870552 -0.729158 0.529940 6 6 0 1.961929 -1.416349 -0.188250 7 6 0 0.043391 -1.470187 -1.697707 8 6 0 0.044227 1.470276 -1.698711 9 1 0 1.952235 2.506485 -0.200188 10 1 0 3.629892 1.228936 1.129846 11 1 0 3.629819 -1.228980 1.129883 12 1 0 1.951871 -2.506467 -0.199846 13 1 0 0.035141 -2.550032 -1.708567 14 1 0 -0.733308 1.039859 -2.314475 15 16 0 -2.111309 0.002030 0.871597 16 8 0 -3.141899 -0.001825 -0.085269 17 8 0 -1.970334 -0.002360 2.269662 18 1 0 -0.734285 -1.039770 -2.313300 19 1 0 0.036386 2.550113 -1.710046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526887 1.473230 0.000000 4 C 2.875055 2.469043 1.346710 0.000000 5 C 2.469044 2.875060 2.438154 1.458301 0.000000 6 C 1.473231 2.526889 2.832720 2.438150 1.346709 7 C 1.343562 2.486006 3.780431 4.218109 3.674831 8 C 2.486005 1.343563 2.441756 3.674835 4.218117 9 H 3.499173 2.187586 1.090222 2.129643 3.441770 10 H 3.962723 3.470750 2.134114 1.089147 2.184174 11 H 3.470750 3.962728 3.393678 2.184177 1.089146 12 H 2.187588 3.499176 3.922868 3.441770 2.129646 13 H 2.137700 3.486860 4.664378 4.878892 4.045498 14 H 2.772236 2.142682 3.453573 4.601654 4.920155 15 S 3.650738 3.650312 4.440407 5.046302 5.046812 16 O 4.241733 4.242714 5.298423 6.087954 6.087451 17 O 4.435263 4.436475 4.849710 5.195852 5.195099 18 H 2.142698 2.772263 4.221174 4.920171 4.601667 19 H 3.486854 2.137697 2.703542 4.045503 4.878898 6 7 8 9 10 6 C 0.000000 7 C 2.441752 0.000000 8 C 3.780434 2.940463 0.000000 9 H 3.922865 4.658344 2.638143 0.000000 10 H 3.393672 5.305027 4.573399 2.493122 0.000000 11 H 2.134113 4.573392 5.305035 4.305471 2.457916 12 H 1.090226 2.638136 4.658346 5.012952 4.305470 13 H 2.703537 1.079931 4.020330 5.614162 5.937964 14 H 4.221149 2.698888 1.081195 3.719320 5.562069 15 S 4.441435 3.662169 3.661771 4.892178 5.876511 16 O 5.297220 3.860325 3.862858 5.679351 6.989165 17 O 4.848030 4.685043 4.687761 5.270770 5.846179 18 H 3.453581 1.081199 2.698913 4.925298 6.004025 19 H 4.664376 4.020324 1.079925 2.439683 4.766946 11 12 13 14 15 11 H 0.000000 12 H 2.493123 0.000000 13 H 4.766936 2.439670 0.000000 14 H 6.004008 4.925269 3.720881 0.000000 15 S 5.877299 4.893872 4.216339 3.623125 0.000000 16 O 6.988466 5.677398 4.384295 3.443222 1.406315 17 O 5.845118 5.268085 5.132141 4.861149 1.405162 18 H 5.562078 3.719317 1.799613 2.079630 3.622860 19 H 5.937971 5.614159 5.100145 1.799619 4.215472 16 17 18 19 16 O 0.000000 17 O 2.630260 0.000000 18 H 3.440648 4.858764 0.000000 19 H 4.387913 5.136158 3.720902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064468 0.5674027 0.5399943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0619200469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109682953E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081113 -0.000002454 -0.000096067 2 6 0.000081455 0.000002687 -0.000096738 3 6 0.000047969 -0.000003614 -0.000050467 4 6 0.000008958 0.000002323 -0.000010563 5 6 0.000008851 -0.000002249 -0.000010353 6 6 0.000047523 0.000003647 -0.000050005 7 6 0.000113743 0.000003096 -0.000132234 8 6 0.000115336 -0.000003132 -0.000133818 9 1 0.000004142 -0.000000392 -0.000004586 10 1 -0.000002973 -0.000000510 0.000000836 11 1 -0.000002982 0.000000517 0.000000854 12 1 0.000004078 0.000000391 -0.000004527 13 1 0.000009491 0.000000215 -0.000011468 14 1 0.000012824 0.000000114 -0.000013095 15 16 -0.000246876 0.000008971 0.000422891 16 8 0.000102689 -0.000003922 0.000045282 17 8 -0.000407685 -0.000005354 0.000168680 18 1 0.000012654 -0.000000111 -0.000012952 19 1 0.000009689 -0.000000223 -0.000011672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422891 RMS 0.000098396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019089907 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92397 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937983 -0.743896 -1.006208 2 6 0 0.938289 0.743961 -1.006560 3 6 0 1.965083 1.416364 -0.191706 4 6 0 2.871475 0.729143 0.529274 5 6 0 2.871389 -0.729155 0.529352 6 6 0 1.964829 -1.416338 -0.191452 7 6 0 0.050263 -1.470145 -1.705958 8 6 0 0.051195 1.470241 -1.707077 9 1 0 1.955344 2.506475 -0.203648 10 1 0 3.629102 1.228930 1.131306 11 1 0 3.629017 -1.228973 1.131355 12 1 0 1.954932 -2.506453 -0.203255 13 1 0 0.042018 -2.549976 -1.716952 14 1 0 -0.724936 1.039680 -2.324513 15 16 0 -2.116515 0.002261 0.880970 16 8 0 -3.138536 -0.002025 -0.085076 17 8 0 -1.989111 -0.002636 2.280389 18 1 0 -0.726025 -1.039585 -2.323207 19 1 0 0.043408 2.550063 -1.718602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526869 1.473234 0.000000 4 C 2.875055 2.469051 1.346711 0.000000 5 C 2.469052 2.875061 2.438148 1.458299 0.000000 6 C 1.473234 2.526871 2.832701 2.438143 1.346710 7 C 1.343554 2.485964 3.780400 4.218101 3.674838 8 C 2.485963 1.343555 2.441765 3.674843 4.218110 9 H 3.499147 2.187583 1.090220 2.129643 3.441763 10 H 3.962717 3.470755 2.134116 1.089140 2.184165 11 H 3.470755 3.962722 3.393666 2.184168 1.089140 12 H 2.187585 3.499151 3.922847 3.441763 2.129646 13 H 2.137718 3.486830 4.664376 4.878933 4.045567 14 H 2.772070 2.142608 3.453543 4.601599 4.920049 15 S 3.667172 3.666704 4.450816 5.052929 5.053493 16 O 4.244628 4.245719 5.298125 6.085414 6.084854 17 O 4.463078 4.464428 4.874471 5.217969 5.217128 18 H 2.142625 2.772100 4.221024 4.920066 4.601613 19 H 3.486823 2.137714 2.703613 4.045573 4.878940 6 7 8 9 10 6 C 0.000000 7 C 2.441760 0.000000 8 C 3.780404 2.940387 0.000000 9 H 3.922843 4.658301 2.638154 0.000000 10 H 3.393661 5.305013 4.573408 2.493128 0.000000 11 H 2.134115 4.573401 5.305022 4.305460 2.457903 12 H 1.090224 2.638147 4.658304 5.012928 4.305459 13 H 2.703607 1.079919 4.020240 5.614143 5.938003 14 H 4.220997 2.698660 1.081199 3.719335 5.562027 15 S 4.451952 3.681725 3.681293 4.901787 5.880433 16 O 5.296785 3.866662 3.869476 5.679282 6.985396 17 O 4.872596 4.712069 4.715093 5.293845 5.865276 18 H 3.453551 1.081203 2.698688 4.925120 6.003911 19 H 4.664374 4.020234 1.079912 2.439772 4.767030 11 12 13 14 15 11 H 0.000000 12 H 2.493130 0.000000 13 H 4.767019 2.439757 0.000000 14 H 6.003892 4.925088 3.720616 0.000000 15 S 5.881307 4.903659 4.233483 3.645250 0.000000 16 O 6.984618 5.677107 4.389875 3.453360 1.406340 17 O 5.864090 5.290847 5.156856 4.887707 1.405215 18 H 5.562037 3.719332 1.799643 2.079266 3.644949 19 H 5.938010 5.614139 5.100040 1.799649 4.232533 16 17 18 19 16 O 0.000000 17 O 2.629944 0.000000 18 H 3.450503 4.885053 0.000000 19 H 4.393897 5.161331 3.720638 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013139 0.5653105 0.5373400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8293301010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000367 0.000000 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517108825E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.85D-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 0.000074578 -0.000002180 -0.000087420 2 6 0.000074946 0.000002432 -0.000088144 3 6 0.000045569 -0.000003229 -0.000047692 4 6 0.000011109 0.000002084 -0.000012827 5 6 0.000010995 -0.000002002 -0.000012600 6 6 0.000045086 0.000003266 -0.000047192 7 6 0.000103148 0.000002738 -0.000118886 8 6 0.000104858 -0.000002778 -0.000120583 9 1 0.000003931 -0.000000352 -0.000004314 10 1 -0.000002353 -0.000000452 0.000000404 11 1 -0.000002363 0.000000460 0.000000422 12 1 0.000003864 0.000000352 -0.000004253 13 1 0.000008603 0.000000190 -0.000010299 14 1 0.000011577 0.000000110 -0.000011747 15 16 -0.000233515 0.000009482 0.000396628 16 8 0.000108334 -0.000004121 0.000043292 17 8 -0.000388580 -0.000005694 0.000147327 18 1 0.000011396 -0.000000107 -0.000011595 19 1 0.000008817 -0.000000199 -0.000010520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396628 RMS 0.000092282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021614435 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16826 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942948 -0.743879 -1.011968 2 6 0 0.943291 0.743952 -1.012365 3 6 0 1.968077 1.416356 -0.194983 4 6 0 2.872511 0.729144 0.528462 5 6 0 2.872414 -0.729153 0.528552 6 6 0 1.967790 -1.416326 -0.194691 7 6 0 0.056938 -1.470105 -1.713893 8 6 0 0.057982 1.470210 -1.715144 9 1 0 1.958513 2.506464 -0.207144 10 1 0 3.628606 1.228924 1.132410 11 1 0 3.628508 -1.228965 1.132472 12 1 0 1.958048 -2.506438 -0.206691 13 1 0 0.048691 -2.549923 -1.725008 14 1 0 -0.716844 1.039509 -2.334129 15 16 0 -2.121708 0.002525 0.890344 16 8 0 -3.134762 -0.002253 -0.085133 17 8 0 -2.008290 -0.002953 2.291015 18 1 0 -0.718062 -1.039408 -2.332671 19 1 0 0.050248 2.550017 -1.726856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875054 2.469060 1.346712 0.000000 5 C 2.469061 2.875061 2.438142 1.458296 0.000000 6 C 1.473237 2.526853 2.832682 2.438136 1.346712 7 C 1.343546 2.485923 3.780371 4.218093 3.674844 8 C 2.485922 1.343548 2.441773 3.674850 4.218103 9 H 3.499121 2.187580 1.090218 2.129642 3.441755 10 H 3.962710 3.470759 2.134117 1.089134 2.184155 11 H 3.470759 3.962716 3.393655 2.184159 1.089133 12 H 2.187582 3.499125 3.922825 3.441756 2.129646 13 H 2.137736 3.486801 4.664375 4.878972 4.045633 14 H 2.771911 2.142537 3.453514 4.601546 4.919947 15 S 3.683480 3.682965 4.461300 5.059759 5.060385 16 O 4.246970 4.248188 5.297498 6.082662 6.082036 17 O 4.490933 4.492440 4.899604 5.240686 5.239744 18 H 2.142556 2.771944 4.220880 4.919966 4.601562 19 H 3.486793 2.137731 2.703681 4.045640 4.878979 6 7 8 9 10 6 C 0.000000 7 C 2.441767 0.000000 8 C 3.780374 2.940315 0.000000 9 H 3.922821 4.658260 2.638164 0.000000 10 H 3.393649 5.304999 4.573416 2.493135 0.000000 11 H 2.134116 4.573408 5.305009 4.305449 2.457889 12 H 1.090222 2.638156 4.658263 5.012903 4.305448 13 H 2.703674 1.079907 4.020156 5.614124 5.938039 14 H 4.220851 2.698443 1.081203 3.719349 5.561987 15 S 4.462559 3.700971 3.700502 4.911456 5.884621 16 O 5.296003 3.872260 3.875397 5.678909 6.981501 17 O 4.897507 4.738881 4.742257 5.317284 5.885107 18 H 3.453524 1.081208 2.698474 4.924949 6.003801 19 H 4.664372 4.020149 1.079899 2.439856 4.767109 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 4.767097 2.439840 0.000000 14 H 6.003781 4.924915 3.720363 0.000000 15 S 5.885591 4.913531 4.250375 3.666906 0.000000 16 O 6.980631 5.676481 4.394791 3.462597 1.406363 17 O 5.883776 5.313927 5.181378 4.913911 1.405267 18 H 5.561998 3.719346 1.799673 2.078918 3.666561 19 H 5.938047 5.614120 5.099941 1.799679 4.249335 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 3.459416 4.910947 0.000000 19 H 4.399276 5.186379 3.720387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964548 0.5631961 0.5347127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6013058254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Xylylene\IRCChele.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000001 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896407467E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068258 -0.000001885 -0.000079048 2 6 0.000068653 0.000002158 -0.000079824 3 6 0.000043268 -0.000002826 -0.000044984 4 6 0.000013279 0.000001833 -0.000014929 5 6 0.000013156 -0.000001741 -0.000014683 6 6 0.000042747 0.000002868 -0.000044444 7 6 0.000092836 0.000002371 -0.000106001 8 6 0.000094676 -0.000002416 -0.000107828 9 1 0.000003730 -0.000000311 -0.000004051 10 1 -0.000001732 -0.000000391 0.000000005 11 1 -0.000001744 0.000000400 0.000000026 12 1 0.000003657 0.000000310 -0.000003984 13 1 0.000007742 0.000000164 -0.000009175 14 1 0.000010354 0.000000102 -0.000010457 15 16 -0.000220987 0.000010033 0.000370990 16 8 0.000113722 -0.000004335 0.000042000 17 8 -0.000369744 -0.000006062 0.000126088 18 1 0.000010157 -0.000000098 -0.000010291 19 1 0.000007971 -0.000000174 -0.000009410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370990 RMS 0.000086418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024616217 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41254 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41254 2 -0.01735 -14.16826 3 -0.01731 -13.92397 4 -0.01727 -13.67968 5 -0.01722 -13.43539 6 -0.01717 -13.19110 7 -0.01712 -12.94681 8 -0.01706 -12.70251 9 -0.01700 -12.45822 10 -0.01694 -12.21392 11 -0.01688 -11.96962 12 -0.01681 -11.72533 13 -0.01673 -11.48103 14 -0.01666 -11.23673 15 -0.01658 -10.99243 16 -0.01650 -10.74813 17 -0.01641 -10.50383 18 -0.01632 -10.25954 19 -0.01623 -10.01524 20 -0.01614 -9.77094 21 -0.01604 -9.52664 22 -0.01593 -9.28234 23 -0.01583 -9.03804 24 -0.01572 -8.79374 25 -0.01560 -8.54944 26 -0.01549 -8.30514 27 -0.01536 -8.06085 28 -0.01523 -7.81655 29 -0.01510 -7.57225 30 -0.01495 -7.32796 31 -0.01480 -7.08366 32 -0.01464 -6.83936 33 -0.01447 -6.59507 34 -0.01429 -6.35077 35 -0.01409 -6.10647 36 -0.01388 -5.86217 37 -0.01366 -5.61788 38 -0.01341 -5.37358 39 -0.01315 -5.12929 40 -0.01286 -4.88501 41 -0.01255 -4.64073 42 -0.01221 -4.39646 43 -0.01184 -4.15220 44 -0.01143 -3.90795 45 -0.01098 -3.66371 46 -0.01049 -3.41947 47 -0.00995 -3.17523 48 -0.00935 -2.93100 49 -0.00869 -2.68677 50 -0.00797 -2.44253 51 -0.00718 -2.19828 52 -0.00633 -1.95403 53 -0.00543 -1.70977 54 -0.00448 -1.46551 55 -0.00351 -1.22124 56 -0.00254 -0.97697 57 -0.00162 -0.73271 58 -0.00082 -0.48846 59 -0.00023 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00137 0.48847 63 -0.00340 0.73272 64 -0.00647 0.97699 65 -0.01052 1.22126 66 -0.01536 1.46553 67 -0.02077 1.70980 68 -0.02654 1.95407 69 -0.03252 2.19833 70 -0.03853 2.44260 71 -0.04448 2.68687 72 -0.05024 2.93113 73 -0.05572 3.17539 74 -0.06082 3.41965 75 -0.06549 3.66388 76 -0.06964 3.90808 77 -0.07325 4.15221 78 -0.07631 4.39623 79 -0.07884 4.64009 80 -0.08094 4.88386 81 -0.08268 5.12769 82 -0.08415 5.37166 83 -0.08541 5.61570 84 -0.08649 5.85973 85 -0.08741 6.10371 86 -0.08823 6.34765 87 -0.08896 6.59162 88 -0.08964 6.83566 89 -0.09027 7.07979 90 -0.09088 7.32399 91 -0.09146 7.56824 92 -0.09203 7.81251 93 -0.09258 8.05679 94 -0.09311 8.30108 95 -0.09363 8.54538 96 -0.09413 8.78967 97 -0.09463 9.03397 98 -0.09510 9.27827 99 -0.09557 9.52256 100 -0.09602 9.76686 101 -0.09645 10.01116 102 -0.09688 10.25546 103 -0.09729 10.49975 104 -0.09769 10.74405 105 -0.09808 10.98835 106 -0.09845 11.23265 107 -0.09881 11.47695 108 -0.09917 11.72125 109 -0.09950 11.96554 110 -0.09983 12.20984 111 -0.10015 12.45414 112 -0.10045 12.69844 113 -0.10075 12.94274 114 -0.10103 13.18703 115 -0.10131 13.43133 116 -0.10157 13.67563 117 -0.10183 13.91993 118 -0.10207 14.16423 119 -0.10230 14.40853 120 -0.10253 14.65283 121 -0.10274 14.89712 122 -0.10295 15.14142 123 -0.10315 15.38572 124 -0.10334 15.63002 125 -0.10352 15.87432 126 -0.10369 16.11861 127 -0.10385 16.36291 128 -0.10401 16.60721 129 -0.10415 16.85151 130 -0.10429 17.09580 131 -0.10443 17.34010 132 -0.10455 17.58440 133 -0.10467 17.82870 134 -0.10478 18.07300 135 -0.10488 18.31730 136 -0.10498 18.56159 137 -0.10507 18.80589 138 -0.10515 19.05019 139 -0.10523 19.29449 140 -0.10530 19.53879 141 -0.10536 19.78309 142 -0.10542 20.02739 143 -0.10547 20.27169 144 -0.10551 20.51599 145 -0.10555 20.76030 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942948 -0.743879 -1.011968 2 6 0 0.943291 0.743952 -1.012365 3 6 0 1.968077 1.416356 -0.194983 4 6 0 2.872511 0.729144 0.528462 5 6 0 2.872414 -0.729153 0.528552 6 6 0 1.967790 -1.416326 -0.194691 7 6 0 0.056938 -1.470105 -1.713893 8 6 0 0.057982 1.470210 -1.715144 9 1 0 1.958513 2.506464 -0.207144 10 1 0 3.628606 1.228924 1.132410 11 1 0 3.628508 -1.228965 1.132472 12 1 0 1.958048 -2.506438 -0.206691 13 1 0 0.048691 -2.549923 -1.725008 14 1 0 -0.716844 1.039509 -2.334129 15 16 0 -2.121708 0.002525 0.890344 16 8 0 -3.134762 -0.002253 -0.085133 17 8 0 -2.008290 -0.002953 2.291015 18 1 0 -0.718062 -1.039408 -2.332671 19 1 0 0.050248 2.550017 -1.726856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526850 1.473237 0.000000 4 C 2.875054 2.469060 1.346712 0.000000 5 C 2.469061 2.875061 2.438142 1.458296 0.000000 6 C 1.473237 2.526853 2.832682 2.438136 1.346712 7 C 1.343546 2.485923 3.780371 4.218093 3.674844 8 C 2.485922 1.343548 2.441773 3.674850 4.218103 9 H 3.499121 2.187580 1.090218 2.129642 3.441755 10 H 3.962710 3.470759 2.134117 1.089134 2.184155 11 H 3.470759 3.962716 3.393655 2.184159 1.089133 12 H 2.187582 3.499125 3.922825 3.441756 2.129646 13 H 2.137736 3.486801 4.664375 4.878972 4.045633 14 H 2.771911 2.142537 3.453514 4.601546 4.919947 15 S 3.683480 3.682965 4.461300 5.059759 5.060385 16 O 4.246970 4.248188 5.297498 6.082662 6.082036 17 O 4.490933 4.492440 4.899604 5.240686 5.239744 18 H 2.142556 2.771944 4.220880 4.919966 4.601562 19 H 3.486793 2.137731 2.703681 4.045640 4.878979 6 7 8 9 10 6 C 0.000000 7 C 2.441767 0.000000 8 C 3.780374 2.940315 0.000000 9 H 3.922821 4.658260 2.638164 0.000000 10 H 3.393649 5.304999 4.573416 2.493135 0.000000 11 H 2.134116 4.573408 5.305009 4.305449 2.457889 12 H 1.090222 2.638156 4.658263 5.012903 4.305448 13 H 2.703674 1.079907 4.020156 5.614124 5.938039 14 H 4.220851 2.698443 1.081203 3.719349 5.561987 15 S 4.462559 3.700971 3.700502 4.911456 5.884621 16 O 5.296003 3.872260 3.875397 5.678909 6.981501 17 O 4.897507 4.738881 4.742257 5.317284 5.885107 18 H 3.453524 1.081208 2.698474 4.924949 6.003801 19 H 4.664372 4.020149 1.079899 2.439856 4.767109 11 12 13 14 15 11 H 0.000000 12 H 2.493137 0.000000 13 H 4.767097 2.439840 0.000000 14 H 6.003781 4.924915 3.720363 0.000000 15 S 5.885591 4.913531 4.250375 3.666906 0.000000 16 O 6.980631 5.676481 4.394791 3.462597 1.406363 17 O 5.883776 5.313927 5.181378 4.913911 1.405267 18 H 5.561998 3.719346 1.799673 2.078918 3.666561 19 H 5.938047 5.614120 5.099941 1.799679 4.249335 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 3.459416 4.910947 0.000000 19 H 4.399276 5.186379 3.720387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964548 0.5631961 0.5347127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946430 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946282 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174397 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132979 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174258 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369015 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851650 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851634 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841560 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836010 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856726 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576387 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567729 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835997 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841584 Mulliken charges: 1 1 C 0.053570 2 C 0.053718 3 C -0.174397 4 C -0.132979 5 C -0.133087 6 C -0.174258 7 C -0.369015 8 C -0.369142 9 H 0.152428 10 H 0.148350 11 H 0.148366 12 H 0.152440 13 H 0.158440 14 H 0.163990 15 S 1.143274 16 O -0.576387 17 O -0.567729 18 H 0.164003 19 H 0.158416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053570 2 C 0.053718 3 C -0.021969 4 C 0.015371 5 C 0.015279 6 C -0.021818 7 C -0.046572 8 C -0.046736 15 S 1.143274 16 O -0.576387 17 O -0.567729 APT charges: 1 1 C 0.053570 2 C 0.053718 3 C -0.174397 4 C -0.132979 5 C -0.133087 6 C -0.174258 7 C -0.369015 8 C -0.369142 9 H 0.152428 10 H 0.148350 11 H 0.148366 12 H 0.152440 13 H 0.158440 14 H 0.163990 15 S 1.143274 16 O -0.576387 17 O -0.567729 18 H 0.164003 19 H 0.158416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053570 2 C 0.053718 3 C -0.021969 4 C 0.015371 5 C 0.015279 6 C -0.021818 7 C -0.046572 8 C -0.046736 15 S 1.143274 16 O -0.576387 17 O -0.567729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4967 Y= 0.0222 Z= -0.6501 Tot= 2.5801 N-N= 3.206013058254D+02 E-N=-5.697953493095D+02 KE=-3.403485204709D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.160 0.040 70.631 51.863 -0.043 77.918 This type of calculation cannot be archived. LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 12 minutes 25.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 21 20:17:58 2016.