Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11380. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise3_chelatropic_irc_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=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 1.0865 0.90717 0. C 0.03531 1.59676 -0.50523 C -1.11029 0.91311 -1.09171 C -1.1103 -0.54673 -1.0917 C 0.0353 -1.23039 -0.50522 C 1.08649 -0.54081 0.00001 H 1.95325 1.415 0.42182 H 0.01758 2.68651 -0.50539 H 0.01755 -2.32014 -0.50537 H 1.95324 -1.04865 0.42183 C -2.2515 -1.23002 -1.43729 C -2.25148 1.59642 -1.43731 H -2.36786 2.64878 -1.20485 H -2.94389 1.27546 -2.20978 H -2.94388 -0.90906 -2.20979 H -2.3679 -2.28239 -1.20483 S -3.57713 0.18318 -0.07597 O -4.89209 0.18318 -0.62692 O -3.18817 0.18323 1.29381 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 1.086498 0.907173 0.000000 2 6 0 0.035315 1.596765 -0.505230 3 6 0 -1.110290 0.913115 -1.091711 4 6 0 -1.110298 -0.546733 -1.091704 5 6 0 0.035297 -1.230394 -0.505221 6 6 0 1.086490 -0.540812 0.000005 7 1 0 1.953251 1.415003 0.421821 8 1 0 0.017581 2.686512 -0.505391 9 1 0 0.017549 -2.320141 -0.505373 10 1 0 1.953236 -1.048651 0.421828 11 6 0 -2.251503 -1.230017 -1.437291 12 6 0 -2.251476 1.596416 -1.437309 13 1 0 -2.367859 2.648784 -1.204846 14 1 0 -2.943885 1.275461 -2.209780 15 1 0 -2.943882 -0.909062 -2.209792 16 1 0 -2.367895 -2.282387 -1.204831 17 16 0 -3.577130 0.183182 -0.075966 18 8 0 -4.892085 0.183178 -0.626916 19 8 0 -3.188172 0.183235 1.293810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354910 0.000000 3 C 2.453109 1.457309 0.000000 4 C 2.851591 2.500193 1.459848 0.000000 5 C 2.435049 2.827159 2.500194 1.457307 0.000000 6 C 1.447985 2.435050 2.851594 2.453108 1.354911 7 H 1.089534 2.137976 3.453687 3.940114 3.396480 8 H 2.136364 1.089891 2.181926 3.474154 3.916946 9 H 3.437093 3.916946 3.474156 2.181925 1.089892 10 H 2.180464 3.396481 3.940116 3.453685 2.137976 11 C 4.216116 3.753528 2.452510 1.374284 2.469455 12 C 3.699052 2.469450 1.374279 2.452513 3.753528 13 H 4.051845 2.715042 2.146352 3.435926 4.616563 14 H 4.611155 3.447370 2.177945 2.816474 4.249748 15 H 4.942252 4.249743 2.816468 2.177942 3.447365 16 H 4.853632 4.616566 3.435928 2.146356 2.715046 17 S 4.720102 3.902851 2.765834 2.765820 3.902830 18 O 6.054804 5.127602 3.879538 3.879525 5.127581 19 O 4.524471 3.952908 3.246695 3.246705 3.952924 6 7 8 9 10 6 C 0.000000 7 H 2.180462 0.000000 8 H 3.437094 2.494649 0.000000 9 H 2.136365 4.307892 5.006653 0.000000 10 H 1.089534 2.463654 4.307893 2.494649 0.000000 11 C 3.699057 5.303997 4.621296 2.684295 4.600983 12 C 4.216116 4.600979 2.684288 4.621298 5.303996 13 H 4.853629 4.779148 2.486159 5.556046 5.915146 14 H 4.942259 5.561181 3.696794 4.960186 6.025666 15 H 4.611151 6.025660 4.960181 3.696791 5.561176 16 H 4.051850 5.915149 5.556048 2.486164 4.779152 17 S 4.720094 5.687731 4.401479 4.401447 5.687720 18 O 6.054796 7.033908 5.512374 5.512339 7.033896 19 O 4.524479 5.358344 4.447513 4.447538 5.358355 11 12 13 14 15 11 C 0.000000 12 C 2.826433 0.000000 13 H 3.887501 1.084003 0.000000 14 H 2.711743 1.085888 1.796584 0.000000 15 H 1.085891 2.711748 3.741656 2.184523 0.000000 16 H 1.084005 3.887507 4.931171 3.741653 1.796588 17 S 2.368042 2.368089 2.969158 2.479362 2.479357 18 O 3.102660 3.102708 3.575602 2.737521 2.737513 19 O 3.214583 3.214575 3.604875 3.678013 3.678045 16 17 18 19 16 H 0.000000 17 S 2.969110 0.000000 18 O 3.575546 1.425711 0.000000 19 O 3.604907 1.423929 2.567588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052608 0.7011183 0.6546357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7113649745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400173621415E-02 A.U. after 22 cycles NFock= 21 Conv=0.36D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.32D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.86D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 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 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125510 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948780 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948796 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844513 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412615 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.412624 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834116 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824297 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834117 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.659676 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672855 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.643889 Mulliken charges: 1 1 C -0.125510 2 C -0.172173 3 C 0.051220 4 C 0.051204 5 C -0.172170 6 C -0.125513 7 H 0.150227 8 H 0.155487 9 H 0.155486 10 H 0.150227 11 C -0.412615 12 C -0.412624 13 H 0.165884 14 H 0.175703 15 H 0.175703 16 H 0.165883 17 S 1.340324 18 O -0.672855 19 O -0.643889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024717 2 C -0.016686 3 C 0.051220 4 C 0.051204 5 C -0.016684 6 C 0.024715 11 C -0.071028 12 C -0.071037 17 S 1.340324 18 O -0.672855 19 O -0.643889 APT charges: 1 1 C -0.125510 2 C -0.172173 3 C 0.051220 4 C 0.051204 5 C -0.172170 6 C -0.125513 7 H 0.150227 8 H 0.155487 9 H 0.155486 10 H 0.150227 11 C -0.412615 12 C -0.412624 13 H 0.165884 14 H 0.175703 15 H 0.175703 16 H 0.165883 17 S 1.340324 18 O -0.672855 19 O -0.643889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024717 2 C -0.016686 3 C 0.051220 4 C 0.051204 5 C -0.016684 6 C 0.024715 11 C -0.071028 12 C -0.071037 17 S 1.340324 18 O -0.672855 19 O -0.643889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2224 Y= -0.0002 Z= -1.9529 Tot= 3.7680 N-N= 3.377113649745D+02 E-N=-6.035216657591D+02 KE=-3.434124564203D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.063 0.000 83.332 27.285 0.000 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000898 0.000003450 -0.000000126 2 6 0.000003186 0.000000826 0.000002812 3 6 -0.000007973 0.000007784 -0.000003768 4 6 -0.000010470 -0.000008668 -0.000004532 5 6 0.000003777 -0.000000633 0.000003675 6 6 -0.000002112 -0.000003928 -0.000000820 7 1 -0.000000030 0.000000087 -0.000000127 8 1 0.000000032 0.000000257 -0.000000099 9 1 0.000000035 -0.000000100 -0.000000226 10 1 0.000000155 -0.000000027 -0.000000057 11 6 0.000016534 -0.000000872 -0.000007071 12 6 0.000012647 0.000000052 -0.000005840 13 1 -0.000000636 0.000000007 0.000000561 14 1 -0.000001243 -0.000000391 0.000001868 15 1 -0.000001744 0.000000307 0.000002875 16 1 -0.000000989 0.000001200 0.000000969 17 16 -0.000008532 0.000001750 0.000008432 18 8 -0.000001995 -0.000000282 -0.000000472 19 8 0.000000255 -0.000000820 0.000001946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016534 RMS 0.000004430 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 2.896778 0.722796 0.426033 2 6 0 1.843987 1.412895 -0.080261 3 6 0 0.701733 0.727126 -0.663485 4 6 0 0.701725 -0.727126 -0.663478 5 6 0 1.843969 -1.412907 -0.080252 6 6 0 2.896770 -0.722818 0.426038 7 1 0 3.762685 1.232219 0.847598 8 1 0 1.826530 2.502510 -0.080273 9 1 0 1.826498 -2.502521 -0.080255 10 1 0 3.762670 -1.232249 0.847605 11 6 0 -0.453935 -1.404519 -0.998336 12 6 0 -0.453907 1.404536 -0.998354 13 1 0 -0.572187 2.455259 -0.758602 14 1 0 -1.125756 1.095234 -1.794430 15 1 0 -1.125753 -1.095219 -1.794441 16 1 0 -0.572222 -2.455244 -0.758588 17 16 0 -1.759001 -0.000009 0.341461 18 8 0 -3.080198 -0.000013 -0.198885 19 8 0 -1.379340 0.000043 1.716070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356812 0.000000 3 C 2.450570 1.454364 0.000000 4 C 2.847379 2.494914 1.454252 0.000000 5 C 2.434329 2.825802 2.494915 1.454362 0.000000 6 C 1.445614 2.434330 2.847382 2.450569 1.356813 7 H 1.089506 2.138917 3.450785 3.935970 3.396919 8 H 2.137559 1.089755 2.181122 3.469274 3.915455 9 H 3.435768 3.915456 3.469276 2.181122 1.089755 10 H 2.179379 3.396920 3.935972 3.450783 2.138917 11 C 4.216820 3.749817 2.447774 1.380775 2.474532 12 C 3.704152 2.474527 1.380770 2.447776 3.749817 13 H 4.054443 2.717456 2.149037 3.429209 4.610930 14 H 4.609766 3.443640 2.180425 2.817754 4.248346 15 H 4.941299 4.248341 2.817748 2.180423 3.443634 16 H 4.851519 4.610933 3.429211 2.149041 2.717460 17 S 4.712311 3.893028 2.755694 2.755680 3.893009 18 O 6.052868 5.124254 3.879121 3.879108 5.124233 19 O 4.524572 3.951303 3.243731 3.243740 3.951319 6 7 8 9 10 6 C 0.000000 7 H 2.179378 0.000000 8 H 3.435768 2.494650 0.000000 9 H 2.137559 4.307901 5.005031 0.000000 10 H 1.089505 2.464467 4.307902 2.494650 0.000000 11 C 3.704157 5.304690 4.616084 2.692370 4.606184 12 C 4.216819 4.606179 2.692363 4.616086 5.304689 13 H 4.851516 4.781926 2.493232 5.549183 5.913425 14 H 4.941306 5.558411 3.692526 4.959642 6.024470 15 H 4.609761 6.024463 4.959637 3.692522 5.558404 16 H 4.054448 5.913428 5.549185 2.493237 4.781931 17 S 4.712304 5.680103 4.392777 4.392746 5.680092 18 O 6.052860 7.031256 5.509326 5.509291 7.031243 19 O 4.524580 5.358444 4.445986 4.446011 5.358455 11 12 13 14 15 11 C 0.000000 12 C 2.809054 0.000000 13 H 3.869023 1.084201 0.000000 14 H 2.708113 1.086639 1.796954 0.000000 15 H 1.086642 2.708118 3.739691 2.190453 0.000000 16 H 1.084203 3.869029 4.910503 3.739688 1.796958 17 S 2.338996 2.339043 2.940579 2.482457 2.482452 18 O 3.083669 3.083717 3.554119 2.750487 2.750478 19 O 3.193300 3.193294 3.578209 3.686104 3.686135 16 17 18 19 16 H 0.000000 17 S 2.940533 0.000000 18 O 3.554064 1.427423 0.000000 19 O 3.578241 1.426075 2.561244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207165 0.7029720 0.6560887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0022795304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 3.420031 -0.346181 0.805812 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) = 0.370084654190E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.34D-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=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.10D-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=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.60D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.99D-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 0.000230085 -0.000523567 -0.000002974 2 6 -0.000519718 -0.000138561 -0.000490097 3 6 0.001039547 -0.000964289 0.000634410 4 6 0.001037062 0.000963381 0.000633668 5 6 -0.000519103 0.000138748 -0.000489241 6 6 0.000228890 0.000523079 -0.000003677 7 1 -0.000014991 0.000004719 -0.000004614 8 1 -0.000018191 -0.000016382 -0.000015634 9 1 -0.000018185 0.000016534 -0.000015762 10 1 -0.000014809 -0.000004658 -0.000004546 11 6 -0.003536642 0.002002427 0.002766368 12 6 -0.003540485 -0.002003150 0.002767453 13 1 -0.000221931 -0.000202683 0.000294934 14 1 0.000362086 0.000211736 -0.000126012 15 1 0.000361574 -0.000211829 -0.000124971 16 1 -0.000222265 0.000203862 0.000295341 17 16 0.005017876 0.000001938 -0.005384822 18 8 0.000664500 -0.000000320 0.000506542 19 8 -0.000315298 -0.000000986 -0.001236366 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384822 RMS 0.001402678 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 = 0.000004806 at pt 43 Maximum DWI gradient std dev = 0.055092846 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.897391 0.721182 0.425865 2 6 0 1.842522 1.412141 -0.081965 3 6 0 0.704696 0.723812 -0.661238 4 6 0 0.704688 -0.723813 -0.661232 5 6 0 1.842504 -1.412153 -0.081955 6 6 0 2.897383 -0.721203 0.425869 7 1 0 3.762027 1.232666 0.847424 8 1 0 1.825553 2.501591 -0.081225 9 1 0 1.825521 -2.501602 -0.081208 10 1 0 3.762012 -1.232695 0.847431 11 6 0 -0.467044 -1.395685 -0.986129 12 6 0 -0.467022 1.395698 -0.986145 13 1 0 -0.584090 2.445684 -0.741920 14 1 0 -1.114955 1.100662 -1.807471 15 1 0 -1.114961 -1.100651 -1.807469 16 1 0 -0.584124 -2.445669 -0.741898 17 16 0 -1.751055 -0.000005 0.332933 18 8 0 -3.078197 -0.000014 -0.197280 19 8 0 -1.380368 0.000040 1.712314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359436 0.000000 3 C 2.447389 1.450518 0.000000 4 C 2.842136 2.488477 1.447625 0.000000 5 C 2.433471 2.824294 2.488478 1.450517 0.000000 6 C 1.442384 2.433472 2.842137 2.447388 1.359436 7 H 1.089460 2.140204 3.447066 3.930798 3.397555 8 H 2.139120 1.089582 2.180191 3.463521 3.913780 9 H 3.434001 3.913780 3.463522 2.180190 1.089582 10 H 2.177825 3.397555 3.930799 3.447065 2.140204 11 C 4.218326 3.746398 2.443522 1.389217 2.480285 12 C 3.710529 2.480284 1.389215 2.443522 3.746398 13 H 4.056889 2.718860 2.152283 3.422451 4.605086 14 H 4.607680 3.438176 2.183345 2.820225 4.247140 15 H 4.940225 4.247139 2.820224 2.183343 3.438172 16 H 4.849078 4.605086 3.422451 2.152285 2.718861 17 S 4.704977 3.883310 2.746453 2.746441 3.883293 18 O 6.051123 5.120640 3.879364 3.879349 5.120618 19 O 4.524845 3.949745 3.241155 3.241163 3.949759 6 7 8 9 10 6 C 0.000000 7 H 2.177825 0.000000 8 H 3.434001 2.494492 0.000000 9 H 2.139120 4.307803 5.003193 0.000000 10 H 1.089460 2.465362 4.307803 2.494492 0.000000 11 C 3.710530 5.306146 4.611249 2.701442 4.612312 12 C 4.218326 4.612311 2.701441 4.611249 5.306146 13 H 4.849078 4.783948 2.499205 5.542419 5.911440 14 H 4.940228 5.554353 3.686341 4.960110 6.023111 15 H 4.607676 6.023108 4.960110 3.686336 5.554349 16 H 4.056889 5.911440 5.542419 2.499206 4.783949 17 S 4.704970 5.672588 4.384249 4.384222 5.672579 18 O 6.051114 7.028482 5.506202 5.506166 7.028469 19 O 4.524852 5.358323 4.444375 4.444397 5.358333 11 12 13 14 15 11 C 0.000000 12 C 2.791383 0.000000 13 H 3.850903 1.084353 0.000000 14 H 2.706684 1.086940 1.796190 0.000000 15 H 1.086941 2.706687 3.740817 2.201313 0.000000 16 H 1.084353 3.850905 4.891353 3.740814 1.796191 17 S 2.310094 2.310129 2.915220 2.489462 2.489449 18 O 3.064033 3.064075 3.535341 2.767404 2.767382 19 O 3.172350 3.172340 3.555066 3.697390 3.697408 16 17 18 19 16 H 0.000000 17 S 2.915178 0.000000 18 O 3.535284 1.429136 0.000000 19 O 3.555088 1.428320 2.555224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359887 0.7046795 0.6575002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2767252958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= -0.000057 0.000000 0.000048 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) = 0.263794081440E-02 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.40D-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 0.000483975 -0.001128475 -0.000036280 2 6 -0.001056185 -0.000385045 -0.001118803 3 6 0.002106378 -0.001974639 0.001446303 4 6 0.002106372 0.001974471 0.001446191 5 6 -0.001056082 0.000385018 -0.001118735 6 6 0.000483982 0.001128469 -0.000036277 7 1 -0.000035958 0.000017561 -0.000004053 8 1 -0.000045897 -0.000042645 -0.000039166 9 1 -0.000045889 0.000042643 -0.000039161 10 1 -0.000035951 -0.000017556 -0.000004046 11 6 -0.007990936 0.004958059 0.006696586 12 6 -0.007991766 -0.004958661 0.006696508 13 1 -0.000536254 -0.000453269 0.000725516 14 1 0.000712994 0.000392245 -0.000447285 15 1 0.000712788 -0.000392273 -0.000447359 16 1 -0.000536146 0.000453241 0.000725516 17 16 0.011904843 0.000002009 -0.012755987 18 8 0.001568176 -0.000000201 0.001176129 19 8 -0.000748445 -0.000000951 -0.002865596 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755987 RMS 0.003288248 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 = 0.000005557 at pt 69 Maximum DWI gradient std dev = 0.025528125 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 = 0.24422 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 2.898151 0.719304 0.425758 2 6 0 1.840877 1.411409 -0.083868 3 6 0 0.708099 0.720452 -0.658745 4 6 0 0.708091 -0.720453 -0.658739 5 6 0 1.840859 -1.411421 -0.083858 6 6 0 2.898143 -0.719325 0.425763 7 1 0 3.761271 1.233131 0.847430 8 1 0 1.824606 2.500681 -0.082006 9 1 0 1.824575 -2.500693 -0.081989 10 1 0 3.761256 -1.233161 0.847437 11 6 0 -0.480584 -1.386922 -0.974163 12 6 0 -0.480564 1.386934 -0.974179 13 1 0 -0.594986 2.436650 -0.726825 14 1 0 -1.102875 1.107441 -1.820742 15 1 0 -1.102882 -1.107432 -1.820739 16 1 0 -0.595018 -2.436636 -0.726804 17 16 0 -1.743290 -0.000004 0.324609 18 8 0 -3.076156 -0.000014 -0.195771 19 8 0 -1.381326 0.000039 1.708633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362556 0.000000 3 C 2.443866 1.446061 0.000000 4 C 2.836441 2.481636 1.440905 0.000000 5 C 2.432604 2.822830 2.481637 1.446060 0.000000 6 C 1.438629 2.432604 2.836443 2.443865 1.362556 7 H 1.089404 2.141731 3.442857 3.925168 3.398372 8 H 2.140942 1.089395 2.179090 3.457591 3.912136 9 H 3.432018 3.912136 3.457591 2.179089 1.089395 10 H 2.175978 3.398372 3.925170 3.442856 2.141731 11 C 4.220405 3.743323 2.439975 1.398793 2.486432 12 C 3.717697 2.486431 1.398791 2.439976 3.743323 13 H 4.059524 2.719916 2.155923 3.416130 4.599391 14 H 4.604956 3.431443 2.186235 2.823304 4.245821 15 H 4.938824 4.245821 2.823303 2.186234 3.431439 16 H 4.846709 4.599392 3.416131 2.155924 2.719916 17 S 4.697937 3.873654 2.737764 2.737753 3.873638 18 O 6.049469 5.116821 3.879949 3.879935 5.116799 19 O 4.525156 3.948116 3.238699 3.238707 3.948128 6 7 8 9 10 6 C 0.000000 7 H 2.175978 0.000000 8 H 3.432018 2.494234 0.000000 9 H 2.140941 4.307674 5.001374 0.000000 10 H 1.089404 2.466292 4.307674 2.494234 0.000000 11 C 3.717697 5.308127 4.606876 2.711129 4.618991 12 C 4.220405 4.618991 2.711128 4.606876 5.308128 13 H 4.846709 4.785782 2.504859 5.536013 5.909540 14 H 4.938826 5.549311 3.678922 4.961033 6.021409 15 H 4.604953 6.021407 4.961034 3.678917 5.549307 16 H 4.059524 5.909539 5.536014 2.504859 4.785782 17 S 4.697931 5.665171 4.375917 4.375892 5.665162 18 O 6.049460 7.025619 5.503081 5.503045 7.025606 19 O 4.525162 5.358030 4.442702 4.442723 5.358040 11 12 13 14 15 11 C 0.000000 12 C 2.773856 0.000000 13 H 3.833271 1.084519 0.000000 14 H 2.706619 1.087224 1.794827 0.000000 15 H 1.087226 2.706622 3.743678 2.214873 0.000000 16 H 1.084519 3.833273 4.873287 3.743675 1.794827 17 S 2.281398 2.281431 2.891608 2.497818 2.497806 18 O 3.044077 3.044117 3.517892 2.785827 2.785805 19 O 3.151569 3.151560 3.533675 3.709496 3.709513 16 17 18 19 16 H 0.000000 17 S 2.891570 0.000000 18 O 3.517836 1.430848 0.000000 19 O 3.533697 1.430573 2.549353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511096 0.7063131 0.6588653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5410878854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= -0.000011 0.000000 0.000016 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) = 0.613059180750E-03 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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= 40 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 0.000842308 -0.001953781 -0.000063465 2 6 -0.001727647 -0.000670971 -0.001963092 3 6 0.003432518 -0.003027614 0.002536944 4 6 0.003432615 0.003027454 0.002536893 5 6 -0.001727517 0.000670926 -0.001963061 6 6 0.000842373 0.001953787 -0.000063442 7 1 -0.000066486 0.000036084 0.000006912 8 1 -0.000077683 -0.000073153 -0.000057466 9 1 -0.000077669 0.000073149 -0.000057458 10 1 -0.000066483 -0.000036078 0.000006922 11 6 -0.013387003 0.008522311 0.011337745 12 6 -0.013387546 -0.008522801 0.011337666 13 1 -0.000859209 -0.000735251 0.001164960 14 1 0.001153185 0.000664147 -0.000858030 15 1 0.001153118 -0.000664234 -0.000857928 16 1 -0.000859078 0.000735182 0.001164913 17 16 0.019840915 0.000002080 -0.021284284 18 8 0.002717995 -0.000000169 0.001877228 19 8 -0.001178707 -0.000001070 -0.004801956 ------------------------------------------------------------------- Cartesian Forces: Max 0.021284284 RMS 0.005511661 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 = 0.000003324 at pt 70 Maximum DWI gradient std dev = 0.010997252 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 = 0.73273 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899018 0.717263 0.425679 2 6 0 1.839131 1.410712 -0.085922 3 6 0 0.711634 0.717345 -0.656052 4 6 0 0.711626 -0.717346 -0.656046 5 6 0 1.839114 -1.410724 -0.085912 6 6 0 2.899009 -0.717285 0.425683 7 1 0 3.760433 1.233628 0.847584 8 1 0 1.823703 2.499807 -0.082653 9 1 0 1.823672 -2.499818 -0.082636 10 1 0 3.760418 -1.233658 0.847591 11 6 0 -0.494343 -1.378119 -0.962302 12 6 0 -0.494323 1.378131 -0.962318 13 1 0 -0.605319 2.427904 -0.712716 14 1 0 -1.090066 1.115164 -1.833467 15 1 0 -1.090073 -1.115155 -1.833462 16 1 0 -0.605349 -2.427891 -0.712695 17 16 0 -1.735635 -0.000003 0.316387 18 8 0 -3.074019 -0.000014 -0.194361 19 8 0 -1.382198 0.000038 1.704907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366004 0.000000 3 C 2.440244 1.441200 0.000000 4 C 2.830710 2.474862 1.434691 0.000000 5 C 2.431759 2.821436 2.474863 1.441199 0.000000 6 C 1.434548 2.431759 2.830711 2.440243 1.366004 7 H 1.089345 2.143407 3.438407 3.919493 3.399335 8 H 2.142934 1.089209 2.177763 3.451893 3.910562 9 H 3.429922 3.910562 3.451894 2.177763 1.089209 10 H 2.173962 3.399335 3.919495 3.438406 2.143407 11 C 4.222797 3.740418 2.437035 1.408820 2.492818 12 C 3.725324 2.492817 1.408818 2.437035 3.740417 13 H 4.062341 2.720825 2.159535 3.410301 4.593822 14 H 4.601614 3.423661 2.188764 2.826748 4.244307 15 H 4.937036 4.244307 2.826747 2.188763 3.423657 16 H 4.844428 4.593822 3.410302 2.159536 2.720824 17 S 4.691101 3.864056 2.729351 2.729340 3.864040 18 O 6.047819 5.112823 3.880584 3.880571 5.112801 19 O 4.525445 3.946395 3.236169 3.236177 3.946408 6 7 8 9 10 6 C 0.000000 7 H 2.173962 0.000000 8 H 3.429922 2.493887 0.000000 9 H 2.142934 4.307548 4.999624 0.000000 10 H 1.089345 2.467286 4.307549 2.493887 0.000000 11 C 3.725325 5.310370 4.602763 2.721251 4.625967 12 C 4.222797 4.625967 2.721251 4.602763 5.310370 13 H 4.844428 4.787548 2.510437 5.529868 5.907728 14 H 4.937038 5.543411 3.670508 4.962194 6.019321 15 H 4.601611 6.019319 4.962194 3.670503 5.543407 16 H 4.062340 5.907728 5.529869 2.510436 4.787547 17 S 4.691095 5.657807 4.367742 4.367718 5.657799 18 O 6.047810 7.022625 5.499933 5.499898 7.022612 19 O 4.525451 5.357555 4.440948 4.440968 5.357565 11 12 13 14 15 11 C 0.000000 12 C 2.756250 0.000000 13 H 3.815812 1.084733 0.000000 14 H 2.707448 1.087641 1.792860 0.000000 15 H 1.087642 2.707451 3.747577 2.230319 0.000000 16 H 1.084733 3.815815 4.855795 3.747575 1.792861 17 S 2.252789 2.252820 2.869042 2.506438 2.506425 18 O 3.023845 3.023885 3.501137 2.804704 2.804681 19 O 3.130752 3.130743 3.513257 3.721416 3.721432 16 17 18 19 16 H 0.000000 17 S 2.869006 0.000000 18 O 3.501083 1.432528 0.000000 19 O 3.513280 1.432797 2.543517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662299 0.7079178 0.6602009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8028364820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.246015033053E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=3.59D-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=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-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 0.001249414 -0.002830125 -0.000104792 2 6 -0.002408022 -0.000908176 -0.002885106 3 6 0.004653563 -0.003723063 0.003770872 4 6 0.004653648 0.003722883 0.003770852 5 6 -0.002407866 0.000908118 -0.002885083 6 6 0.001249498 0.002830131 -0.000104774 7 1 -0.000100977 0.000058290 0.000024707 8 1 -0.000104421 -0.000098868 -0.000068594 9 1 -0.000104404 0.000098865 -0.000068585 10 1 -0.000100971 -0.000058282 0.000024719 11 6 -0.018848739 0.012189618 0.016049449 12 6 -0.018849309 -0.012190089 0.016049292 13 1 -0.001175070 -0.001011748 0.001578333 14 1 0.001600691 0.000976380 -0.001203059 15 1 0.001600614 -0.000976473 -0.001202916 16 1 -0.001174917 0.001011669 0.001578261 17 16 0.027728598 0.000002215 -0.029871346 18 8 0.004040109 -0.000000145 0.002481912 19 8 -0.001501440 -0.000001200 -0.006934140 ------------------------------------------------------------------- Cartesian Forces: Max 0.029871346 RMS 0.007751894 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 = 0.000002979 at pt 13 Maximum DWI gradient std dev = 0.007491691 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 = 0.97700 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.899948 0.715166 0.425587 2 6 0 1.837374 1.410069 -0.088073 3 6 0 0.715014 0.714710 -0.653197 4 6 0 0.715006 -0.714711 -0.653191 5 6 0 1.837356 -1.410080 -0.088063 6 6 0 2.899939 -0.715187 0.425592 7 1 0 3.759533 1.234169 0.847844 8 1 0 1.822860 2.498994 -0.083202 9 1 0 1.822829 -2.499005 -0.083185 10 1 0 3.759519 -1.234199 0.847851 11 6 0 -0.508137 -1.369178 -0.950404 12 6 0 -0.508118 1.369189 -0.950420 13 1 0 -0.615507 2.419224 -0.699037 14 1 0 -1.077027 1.123475 -1.845013 15 1 0 -1.077035 -1.123467 -1.845007 16 1 0 -0.615536 -2.419211 -0.699017 17 16 0 -1.728021 -0.000003 0.308164 18 8 0 -3.071734 -0.000015 -0.193043 19 8 0 -1.382975 0.000038 1.701023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369598 0.000000 3 C 2.436742 1.436169 0.000000 4 C 2.825293 2.468554 1.429420 0.000000 5 C 2.430968 2.820149 2.468554 1.436168 0.000000 6 C 1.430353 2.430969 2.825294 2.436741 1.369598 7 H 1.089290 2.145129 3.433957 3.914127 3.400403 8 H 2.145000 1.089032 2.176209 3.446756 3.909104 9 H 3.427817 3.909104 3.446756 2.176209 1.089032 10 H 2.171910 3.400403 3.914128 3.433956 2.145129 11 C 4.225267 3.737546 2.434547 1.418711 2.499329 12 C 3.733102 2.499329 1.418709 2.434546 3.737546 13 H 4.065343 2.721819 2.162812 3.404983 4.588398 14 H 4.597681 3.415071 2.190645 2.830326 4.242571 15 H 4.934832 4.242571 2.830326 2.190644 3.415067 16 H 4.842280 4.588399 3.404985 2.162814 2.721818 17 S 4.684373 3.854523 2.720928 2.720918 3.854508 18 O 6.046087 5.108688 3.880983 3.880969 5.108666 19 O 4.525657 3.944578 3.233367 3.233375 3.944590 6 7 8 9 10 6 C 0.000000 7 H 2.171910 0.000000 8 H 3.427817 2.493458 0.000000 9 H 2.145000 4.307462 4.997998 0.000000 10 H 1.089290 2.468368 4.307462 2.493458 0.000000 11 C 3.733102 5.312638 4.598732 2.731663 4.633015 12 C 4.225267 4.633015 2.731663 4.598732 5.312639 13 H 4.842281 4.789381 2.516198 5.523923 5.906032 14 H 4.934834 5.536790 3.661335 4.963423 6.016836 15 H 4.597678 6.016834 4.963423 3.661330 5.536786 16 H 4.065342 5.906031 5.523924 2.516196 4.789380 17 S 4.684367 5.650459 4.359691 4.359668 5.650451 18 O 6.046078 7.019463 5.496740 5.496705 7.019450 19 O 4.525663 5.356900 4.439101 4.439120 5.356909 11 12 13 14 15 11 C 0.000000 12 C 2.738367 0.000000 13 H 3.798249 1.085034 0.000000 14 H 2.708741 1.088269 1.790314 0.000000 15 H 1.088271 2.708743 3.751922 2.246942 0.000000 16 H 1.085034 3.798252 4.838435 3.751920 1.790315 17 S 2.224129 2.224159 2.846893 2.514392 2.514379 18 O 3.003370 3.003409 3.484508 2.823135 2.823111 19 O 3.109687 3.109678 3.493101 3.732303 3.732317 16 17 18 19 16 H 0.000000 17 S 2.846859 0.000000 18 O 3.484455 1.434145 0.000000 19 O 3.493124 1.434961 2.537595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815060 0.7095362 0.6615236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0687793690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.650818505619E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-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=2.87D-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=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-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 0.001613181 -0.003529279 -0.000190936 2 6 -0.002923958 -0.001033997 -0.003702227 3 6 0.005337738 -0.003810515 0.004952511 4 6 0.005337790 0.003810327 0.004952524 5 6 -0.002923777 0.001033930 -0.003702197 6 6 0.001613281 0.003529280 -0.000190924 7 1 -0.000132592 0.000081106 0.000043201 8 1 -0.000119183 -0.000112740 -0.000074220 9 1 -0.000119164 0.000112734 -0.000074211 10 1 -0.000132588 -0.000081096 0.000043213 11 6 -0.023424285 0.015503495 0.020250892 12 6 -0.023424959 -0.015504002 0.020250719 13 1 -0.001470387 -0.001259444 0.001946764 14 1 0.001950936 0.001255222 -0.001364943 15 1 0.001950836 -0.001255310 -0.001364770 16 1 -0.001470216 0.001259354 0.001946675 17 16 0.034570960 0.000002353 -0.037517114 18 8 0.005417103 -0.000000109 0.002905703 19 8 -0.001650716 -0.000001309 -0.009110662 ------------------------------------------------------------------- Cartesian Forces: Max 0.037517114 RMS 0.009702728 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 = 0.000005112 at pt 27 Maximum DWI gradient std dev = 0.005920869 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 = 1.22127 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900903 0.713102 0.425450 2 6 0 1.835677 1.409498 -0.090267 3 6 0 0.718033 0.712633 -0.650205 4 6 0 0.718025 -0.712634 -0.650199 5 6 0 1.835660 -1.409510 -0.090257 6 6 0 2.900895 -0.713124 0.425454 7 1 0 3.758596 1.234759 0.848169 8 1 0 1.822101 2.498267 -0.083690 9 1 0 1.822070 -2.498278 -0.083672 10 1 0 3.758581 -1.234788 0.848177 11 6 0 -0.521828 -1.360047 -0.938377 12 6 0 -0.521809 1.360058 -0.938393 13 1 0 -0.625850 2.410461 -0.685379 14 1 0 -1.064211 1.132071 -1.854916 15 1 0 -1.064220 -1.132063 -1.854909 16 1 0 -0.625877 -2.410449 -0.685360 17 16 0 -1.720403 -0.000002 0.299863 18 8 0 -3.069263 -0.000015 -0.191808 19 8 0 -1.383647 0.000037 1.696891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373185 0.000000 3 C 2.433507 1.431182 0.000000 4 C 2.820409 2.462949 1.425267 0.000000 5 C 2.430263 2.819008 2.462950 1.431181 0.000000 6 C 1.426226 2.430264 2.820410 2.433507 1.373186 7 H 1.089245 2.146815 3.429689 3.909287 3.401542 8 H 2.147056 1.088874 2.174488 3.442355 3.907806 9 H 3.425792 3.907806 3.442355 2.174487 1.088874 10 H 2.169928 3.401542 3.909288 3.429688 2.146815 11 C 4.227654 3.734635 2.432344 1.428084 2.505893 12 C 3.740799 2.505893 1.428082 2.432344 3.734635 13 H 4.068532 2.723086 2.165613 3.400141 4.583162 14 H 4.593227 3.405922 2.191723 2.833839 4.240625 15 H 4.932229 4.240625 2.833839 2.191722 3.405918 16 H 4.840315 4.583163 3.400143 2.165614 2.723085 17 S 4.677687 3.845074 2.712277 2.712267 3.845060 18 O 6.044206 5.104456 3.880928 3.880914 5.104434 19 O 4.525749 3.942660 3.230126 3.230133 3.942672 6 7 8 9 10 6 C 0.000000 7 H 2.169928 0.000000 8 H 3.425793 2.492955 0.000000 9 H 2.147056 4.307439 4.996546 0.000000 10 H 1.089245 2.469547 4.307439 2.492955 0.000000 11 C 3.740799 5.314771 4.594680 2.742253 4.639975 12 C 4.227655 4.639975 2.742253 4.594679 5.314772 13 H 4.840316 4.791389 2.522341 5.518160 5.904479 14 H 4.932231 5.529619 3.651648 4.964611 6.013989 15 H 4.593224 6.013987 4.964612 3.651643 5.529615 16 H 4.068531 5.904478 5.518161 2.522338 4.791387 17 S 4.677682 5.643111 4.351758 4.351735 5.643103 18 O 6.044197 7.016115 5.493500 5.493465 7.016102 19 O 4.525754 5.356074 4.437166 4.437185 5.356083 11 12 13 14 15 11 C 0.000000 12 C 2.720105 0.000000 13 H 3.780418 1.085443 0.000000 14 H 2.710143 1.089125 1.787249 0.000000 15 H 1.089127 2.710144 3.756255 2.264134 0.000000 16 H 1.085444 3.780421 4.820911 3.756254 1.787249 17 S 2.195346 2.195375 2.824727 2.520962 2.520948 18 O 2.982696 2.982735 3.467604 2.840383 2.840358 19 O 3.088236 3.088228 3.472696 3.741507 3.741520 16 17 18 19 16 H 0.000000 17 S 2.824696 0.000000 18 O 3.467553 1.435676 0.000000 19 O 3.472720 1.437043 2.531499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970571 0.7111988 0.6628449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3438314036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.113451778471E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-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=9.45D-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=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001875066 -0.003932148 -0.000336687 2 6 -0.003193603 -0.001030171 -0.004305675 3 6 0.005337636 -0.003365029 0.005965889 4 6 0.005337673 0.003364848 0.005965933 5 6 -0.003193409 0.001030105 -0.004305631 6 6 0.001875190 0.003932140 -0.000336677 7 1 -0.000156580 0.000101685 0.000057224 8 1 -0.000120077 -0.000113049 -0.000077607 9 1 -0.000120055 0.000113035 -0.000077597 10 1 -0.000156582 -0.000101669 0.000057232 11 6 -0.026657264 0.018191973 0.023644523 12 6 -0.026658071 -0.018192563 0.023644391 13 1 -0.001733004 -0.001465258 0.002262398 14 1 0.002146970 0.001456818 -0.001319811 15 1 0.002146844 -0.001456888 -0.001319627 16 1 -0.001732820 0.001465158 0.002262310 17 16 0.039876340 0.000002455 -0.043704880 18 8 0.006739788 -0.000000058 0.003124317 19 8 -0.001614041 -0.000001383 -0.011200025 ------------------------------------------------------------------- Cartesian Forces: Max 0.043704880 RMS 0.011216362 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 = 0.004700564 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 = 1.46554 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.901859 0.711134 0.425242 2 6 0 1.834085 1.409018 -0.092468 3 6 0 0.720574 0.711100 -0.647084 4 6 0 0.720566 -0.711101 -0.647078 5 6 0 1.834068 -1.409030 -0.092458 6 6 0 2.901850 -0.711156 0.425247 7 1 0 3.757644 1.235392 0.848521 8 1 0 1.821447 2.497647 -0.084147 9 1 0 1.821417 -2.497659 -0.084130 10 1 0 3.757630 -1.235421 0.848528 11 6 0 -0.535318 -1.350732 -0.926177 12 6 0 -0.535299 1.350744 -0.926194 13 1 0 -0.636511 2.401549 -0.671487 14 1 0 -1.051991 1.140725 -1.862897 15 1 0 -1.052001 -1.140718 -1.862889 16 1 0 -0.636537 -2.401537 -0.671468 17 16 0 -1.712762 -0.000002 0.291447 18 8 0 -3.066588 -0.000015 -0.190660 19 8 0 -1.384205 0.000037 1.692458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376665 0.000000 3 C 2.430614 1.426392 0.000000 4 C 2.816143 2.458134 1.422201 0.000000 5 C 2.429668 2.818048 2.458134 1.426392 0.000000 6 C 1.422290 2.429668 2.816144 2.430613 1.376665 7 H 1.089211 2.148414 3.425713 3.905060 3.402728 8 H 2.149045 1.088734 2.172688 3.438735 3.906706 9 H 3.423911 3.906706 3.438735 2.172687 1.088734 10 H 2.168085 3.402728 3.905061 3.425712 2.148414 11 C 4.229871 3.731671 2.430290 1.436757 2.512464 12 C 3.748270 2.512464 1.436755 2.430289 3.731670 13 H 4.071901 2.724743 2.167924 3.395710 4.578159 14 H 4.588361 3.396445 2.191978 2.837153 4.238519 15 H 4.929291 4.238518 2.837152 2.191977 3.396441 16 H 4.838569 4.578160 3.395711 2.167925 2.724741 17 S 4.671011 3.835734 2.703263 2.703253 3.835720 18 O 6.042138 5.100159 3.880285 3.880271 5.100137 19 O 4.525687 3.940632 3.226324 3.226330 3.940644 6 7 8 9 10 6 C 0.000000 7 H 2.168085 0.000000 8 H 3.423912 2.492391 0.000000 9 H 2.149045 4.307492 4.995306 0.000000 10 H 1.089210 2.470814 4.307492 2.492391 0.000000 11 C 3.748270 5.316683 4.590575 2.752940 4.646749 12 C 4.229872 4.646749 2.752941 4.590575 5.316683 13 H 4.838570 4.793635 2.528984 5.512588 5.903090 14 H 4.929293 5.522078 3.641681 4.965714 6.010853 15 H 4.588358 6.010851 4.965715 3.641675 5.522074 16 H 4.071899 5.903089 5.512590 2.528980 4.793633 17 S 4.671006 5.635767 4.343957 4.343935 5.635760 18 O 6.042129 7.012580 5.490223 5.490188 7.012567 19 O 4.525692 5.355086 4.435154 4.435173 5.355094 11 12 13 14 15 11 C 0.000000 12 C 2.701476 0.000000 13 H 3.762276 1.085961 0.000000 14 H 2.711412 1.090180 1.783749 0.000000 15 H 1.090182 2.711413 3.760283 2.281443 0.000000 16 H 1.085962 3.762279 4.803086 3.760283 1.783749 17 S 2.166439 2.166467 2.802321 2.525683 2.525669 18 O 2.961884 2.961922 3.450215 2.855918 2.855892 19 O 3.066340 3.066331 3.451745 3.748612 3.748623 16 17 18 19 16 H 0.000000 17 S 2.802292 0.000000 18 O 3.450165 1.437106 0.000000 19 O 3.451770 1.439021 2.525183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129517 0.7129232 0.6641707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6308012705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.167525565217E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.54D-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 0.002022184 -0.004040570 -0.000539182 2 6 -0.003234624 -0.000913498 -0.004675353 3 6 0.004761256 -0.002626855 0.006789315 4 6 0.004761274 0.002626668 0.006789378 5 6 -0.003234418 0.000913412 -0.004675295 6 6 0.002022303 0.004040568 -0.000539177 7 1 -0.000171430 0.000117996 0.000063800 8 1 -0.000109171 -0.000101968 -0.000081724 9 1 -0.000109149 0.000101962 -0.000081714 10 1 -0.000171422 -0.000117984 0.000063810 11 6 -0.028550411 0.020151683 0.026175702 12 6 -0.028551376 -0.020152370 0.026175635 13 1 -0.001953057 -0.001622354 0.002523959 14 1 0.002184341 0.001573251 -0.001110359 15 1 0.002184208 -0.001573322 -0.001110167 16 1 -0.001952862 0.001622250 0.002523855 17 16 0.043580786 0.000002578 -0.048327841 18 8 0.007930941 -0.000000008 0.003146752 19 8 -0.001409373 -0.000001438 -0.013111396 ------------------------------------------------------------------- Cartesian Forces: Max 0.048327841 RMS 0.012280497 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003792852 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 = 1.70981 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.902796 0.709301 0.424944 2 6 0 1.832619 1.408641 -0.094649 3 6 0 0.722587 0.710042 -0.643827 4 6 0 0.722579 -0.710043 -0.643821 5 6 0 1.832602 -1.408653 -0.094639 6 6 0 2.902788 -0.709322 0.424949 7 1 0 3.756696 1.236060 0.848863 8 1 0 1.820914 2.497147 -0.084607 9 1 0 1.820883 -2.497159 -0.084589 10 1 0 3.756682 -1.236089 0.848870 11 6 0 -0.548544 -1.341276 -0.913788 12 6 0 -0.548525 1.341286 -0.913804 13 1 0 -0.647559 2.392476 -0.657203 14 1 0 -1.040656 1.149289 -1.868835 15 1 0 -1.040667 -1.149283 -1.868826 16 1 0 -0.647584 -2.392465 -0.657185 17 16 0 -1.705101 -0.000001 0.282902 18 8 0 -3.063705 -0.000015 -0.189607 19 8 0 -1.384632 0.000036 1.687691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379975 0.000000 3 C 2.428083 1.421904 0.000000 4 C 2.812498 2.454099 1.420085 0.000000 5 C 2.429200 2.817294 2.454100 1.421903 0.000000 6 C 1.418624 2.429200 2.812499 2.428082 1.379975 7 H 1.089187 2.149901 3.422082 3.901448 3.403945 8 H 2.150931 1.088615 2.170897 3.435859 3.905830 9 H 3.422213 3.905830 3.435860 2.170897 1.088615 10 H 2.166420 3.403945 3.901449 3.422081 2.149901 11 C 4.231881 3.728668 2.428282 1.444676 2.519007 12 C 3.755432 2.519008 1.444674 2.428281 3.728668 13 H 4.075431 2.726844 2.169807 3.391619 4.573429 14 H 4.583212 3.386844 2.191486 2.840207 4.236325 15 H 4.926116 4.236325 2.840206 2.191484 3.386840 16 H 4.837060 4.573430 3.391621 2.169808 2.726842 17 S 4.664333 3.826523 2.693818 2.693808 3.826510 18 O 6.039862 5.095814 3.878982 3.878968 5.095792 19 O 4.525442 3.938478 3.221871 3.221878 3.938489 6 7 8 9 10 6 C 0.000000 7 H 2.166420 0.000000 8 H 3.422214 2.491779 0.000000 9 H 2.150931 4.307625 4.994306 0.000000 10 H 1.089187 2.472149 4.307625 2.491779 0.000000 11 C 3.755432 5.318335 4.586432 2.763660 4.653278 12 C 4.231881 4.653279 2.763661 4.586431 5.318336 13 H 4.837062 4.796144 2.536174 5.507233 5.901871 14 H 4.926118 5.514346 3.631635 4.966742 6.007529 15 H 4.583209 6.007528 4.966743 3.631630 5.514342 16 H 4.075429 5.901869 5.507235 2.536169 4.796141 17 S 4.664328 5.628445 4.336311 4.336290 5.628437 18 O 6.039854 7.008864 5.486924 5.486889 7.008851 19 O 4.525448 5.353937 4.433072 4.433090 5.353946 11 12 13 14 15 11 C 0.000000 12 C 2.682562 0.000000 13 H 3.743867 1.086578 0.000000 14 H 2.712417 1.091394 1.779914 0.000000 15 H 1.091396 2.712417 3.763857 2.298572 0.000000 16 H 1.086579 3.743870 4.784941 3.763858 1.779913 17 S 2.137454 2.137481 2.779594 2.528306 2.528291 18 O 2.940996 2.941034 3.432262 2.869396 2.869369 19 O 3.043986 3.043978 3.430098 3.753396 3.753406 16 17 18 19 16 H 0.000000 17 S 2.779566 0.000000 18 O 3.432213 1.438426 0.000000 19 O 3.430123 1.440878 2.518637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292215 0.7147187 0.6655028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9310274141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.225276396337E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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=3.71D-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=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.53D-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 0.002066071 -0.003915470 -0.000787451 2 6 -0.003109726 -0.000716417 -0.004839240 3 6 0.003808912 -0.001821572 0.007448061 4 6 0.003808933 0.001821383 0.007448143 5 6 -0.003109510 0.000716316 -0.004839171 6 6 0.002066187 0.003915474 -0.000787446 7 1 -0.000177271 0.000129043 0.000061828 8 1 -0.000090215 -0.000083076 -0.000088605 9 1 -0.000090192 0.000083070 -0.000088594 10 1 -0.000177262 -0.000129030 0.000061839 11 6 -0.029307353 0.021371018 0.027901623 12 6 -0.029308480 -0.021371827 0.027901655 13 1 -0.002123323 -0.001728406 0.002732846 14 1 0.002088073 0.001617134 -0.000799263 15 1 0.002087936 -0.001617201 -0.000799080 16 1 -0.002123121 0.001728296 0.002732738 17 16 0.045811575 0.000002686 -0.051464812 18 8 0.008941833 0.000000047 0.002990583 19 8 -0.001063066 -0.000001468 -0.014785653 ------------------------------------------------------------------- Cartesian Forces: Max 0.051464812 RMS 0.012939742 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171589 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 = 1.95408 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903702 0.707623 0.424539 2 6 0 1.831282 1.408375 -0.096791 3 6 0 0.724057 0.709373 -0.640418 4 6 0 0.724048 -0.709374 -0.640412 5 6 0 1.831265 -1.408387 -0.096781 6 6 0 2.903694 -0.707645 0.424543 7 1 0 3.755770 1.236750 0.849161 8 1 0 1.820506 2.496773 -0.085098 9 1 0 1.820476 -2.496784 -0.085080 10 1 0 3.755756 -1.236778 0.849168 11 6 0 -0.561463 -1.331740 -0.901206 12 6 0 -0.561446 1.331750 -0.901222 13 1 0 -0.659001 2.383267 -0.642423 14 1 0 -1.030418 1.157683 -1.872724 15 1 0 -1.030429 -1.157677 -1.872713 16 1 0 -0.659025 -2.383256 -0.642405 17 16 0 -1.697430 -0.000001 0.274229 18 8 0 -3.060614 -0.000015 -0.188667 19 8 0 -1.384911 0.000036 1.682568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383084 0.000000 3 C 2.425900 1.417774 0.000000 4 C 2.809429 2.450786 1.418747 0.000000 5 C 2.428867 2.816761 2.450787 1.417773 0.000000 6 C 1.415268 2.428867 2.809431 2.425899 1.383084 7 H 1.089173 2.151263 3.418810 3.898405 3.405183 8 H 2.152696 1.088514 2.169189 3.433653 3.905192 9 H 3.420719 3.905192 3.433654 2.169189 1.088514 10 H 2.164949 3.405183 3.898406 3.418809 2.151264 11 C 4.233671 3.725660 2.426255 1.451858 2.525495 12 C 3.762237 2.525496 1.451857 2.426253 3.725659 13 H 4.079098 2.729402 2.171353 3.387810 4.569002 14 H 4.577911 3.377293 2.190374 2.843000 4.234137 15 H 4.922814 4.234137 2.843000 2.190373 3.377289 16 H 4.835797 4.569004 3.387812 2.171354 2.729400 17 S 4.657654 3.817458 2.683912 2.683903 3.817445 18 O 6.037370 5.091429 3.876989 3.876975 5.091408 19 O 4.524989 3.936171 3.216702 3.216708 3.936182 6 7 8 9 10 6 C 0.000000 7 H 2.164949 0.000000 8 H 3.420719 2.491133 0.000000 9 H 2.152696 4.307836 4.993557 0.000000 10 H 1.089173 2.473528 4.307836 2.491133 0.000000 11 C 3.762236 5.319721 4.582283 2.774351 4.659529 12 C 4.233672 4.659530 2.774353 4.582282 5.319721 13 H 4.835798 4.798909 2.543905 5.502121 5.900817 14 H 4.922816 5.506587 3.621676 4.967735 6.004132 15 H 4.577908 6.004130 4.967737 3.621671 5.506584 16 H 4.079096 5.900816 5.502123 2.543900 4.798906 17 S 4.657649 5.621164 4.328841 4.328821 5.621157 18 O 6.037362 7.004982 5.483613 5.483578 7.004969 19 O 4.524994 5.352629 4.430919 4.430936 5.352637 11 12 13 14 15 11 C 0.000000 12 C 2.663490 0.000000 13 H 3.725286 1.087282 0.000000 14 H 2.713114 1.092726 1.775851 0.000000 15 H 1.092727 2.713114 3.766942 2.315360 0.000000 16 H 1.087283 3.725289 4.766523 3.766944 1.775850 17 S 2.108458 2.108484 2.756546 2.528744 2.528729 18 O 2.920095 2.920133 3.413747 2.880626 2.880598 19 O 3.021189 3.021181 3.407685 3.755784 3.755793 16 17 18 19 16 H 0.000000 17 S 2.756521 0.000000 18 O 3.413700 1.439634 0.000000 19 O 3.407710 1.442597 2.511872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458739 0.7165902 0.6668409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2449226354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.284975465885E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=5.46D-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=9.44D-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 0.002025686 -0.003629118 -0.001069112 2 6 -0.002885020 -0.000473368 -0.004838922 3 6 0.002667596 -0.001091989 0.007976643 4 6 0.002667639 0.001091800 0.007976727 5 6 -0.002884791 0.000473266 -0.004838839 6 6 0.002025811 0.003629121 -0.001069101 7 1 -0.000175246 0.000134481 0.000051098 8 1 -0.000067028 -0.000059822 -0.000099397 9 1 -0.000067004 0.000059810 -0.000099385 10 1 -0.000175239 -0.000134465 0.000051107 11 6 -0.029159462 0.021878159 0.028906672 12 6 -0.029160737 -0.021879094 0.028906824 13 1 -0.002239415 -0.001783749 0.002891579 14 1 0.001893299 0.001608238 -0.000443154 15 1 0.001893166 -0.001608299 -0.000442995 16 1 -0.002239212 0.001783635 0.002891479 17 16 0.046737774 0.000002750 -0.053241419 18 8 0.009743039 0.000000111 0.002673019 19 8 -0.000600854 -0.000001467 -0.016182824 ------------------------------------------------------------------- Cartesian Forces: Max 0.053241419 RMS 0.013247425 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002671112 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 = 2.19835 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.904568 0.706110 0.424008 2 6 0 1.830069 1.408222 -0.098887 3 6 0 0.724993 0.709008 -0.636831 4 6 0 0.724985 -0.709009 -0.636825 5 6 0 1.830052 -1.408234 -0.098877 6 6 0 2.904560 -0.706131 0.424012 7 1 0 3.754879 1.237448 0.849378 8 1 0 1.820225 2.496526 -0.085653 9 1 0 1.820195 -2.496538 -0.085635 10 1 0 3.754865 -1.237476 0.849386 11 6 0 -0.574051 -1.322202 -0.888434 12 6 0 -0.574034 1.322212 -0.888450 13 1 0 -0.670809 2.373966 -0.627064 14 1 0 -1.021414 1.165888 -1.874632 15 1 0 -1.021426 -1.165882 -1.874621 16 1 0 -0.670832 -2.373957 -0.627047 17 16 0 -1.689765 0.000000 0.265438 18 8 0 -3.057322 -0.000015 -0.187863 19 8 0 -1.385020 0.000035 1.677078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385975 0.000000 3 C 2.424032 1.414029 0.000000 4 C 2.806868 2.448113 1.418017 0.000000 5 C 2.428670 2.816455 2.448114 1.414028 0.000000 6 C 1.412241 2.428671 2.806869 2.424031 1.385975 7 H 1.089169 2.152502 3.415886 3.895864 3.406431 8 H 2.154332 1.088430 2.167615 3.432026 3.904795 9 H 3.419438 3.904795 3.432027 2.167614 1.088430 10 H 2.163673 3.406432 3.895865 3.415885 2.152502 11 C 4.235250 3.722686 2.424177 1.458358 2.531899 12 C 3.768660 2.531900 1.458356 2.424175 3.722685 13 H 4.082869 2.732403 2.172659 3.384239 4.564901 14 H 4.572578 3.367930 2.188796 2.845578 4.232052 15 H 4.919499 4.232052 2.845578 2.188795 3.367927 16 H 4.834771 4.564903 3.384242 2.172660 2.732400 17 S 4.650981 3.808550 2.673544 2.673535 3.808537 18 O 6.034660 5.087007 3.874299 3.874285 5.086986 19 O 4.524301 3.933680 3.210759 3.210765 3.933691 6 7 8 9 10 6 C 0.000000 7 H 2.163672 0.000000 8 H 3.419438 2.490472 0.000000 9 H 2.154332 4.308121 4.993064 0.000000 10 H 1.089169 2.474924 4.308121 2.490472 0.000000 11 C 3.768659 5.320849 4.578177 2.784953 4.665481 12 C 4.235250 4.665482 2.784955 4.578175 5.320850 13 H 4.834772 4.801903 2.552136 5.497277 5.899916 14 H 4.919501 5.498939 3.611919 4.968763 6.000773 15 H 4.572576 6.000771 4.968765 3.611914 5.498936 16 H 4.082866 5.899915 5.497279 2.552130 4.801900 17 S 4.650977 5.613948 4.321566 4.321547 5.613941 18 O 6.034652 7.000947 5.480294 5.480260 7.000935 19 O 4.524306 5.351154 4.428689 4.428706 5.351162 11 12 13 14 15 11 C 0.000000 12 C 2.644414 0.000000 13 H 3.706661 1.088060 0.000000 14 H 2.713542 1.094140 1.771667 0.000000 15 H 1.094141 2.713541 3.769596 2.331769 0.000000 16 H 1.088061 3.706664 4.747923 3.769598 1.771666 17 S 2.079532 2.079557 2.733230 2.527031 2.527016 18 O 2.899243 2.899280 3.394720 2.889539 2.889511 19 O 2.997971 2.997963 3.384482 3.755804 3.755812 16 17 18 19 16 H 0.000000 17 S 2.733207 0.000000 18 O 3.394674 1.440727 0.000000 19 O 3.384508 1.444159 2.504914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629003 0.7185401 0.6681834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5723363049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.345167929479E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=3.58D-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=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-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=8.66D-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 0.001919590 -0.003244475 -0.001373002 2 6 -0.002613090 -0.000214073 -0.004713266 3 6 0.001476949 -0.000503312 0.008402796 4 6 0.001477020 0.000503120 0.008402874 5 6 -0.002612847 0.000213964 -0.004713162 6 6 0.001919719 0.003244483 -0.001372982 7 1 -0.000166701 0.000134470 0.000031802 8 1 -0.000042787 -0.000035043 -0.000114536 9 1 -0.000042762 0.000035031 -0.000114523 10 1 -0.000166692 -0.000134453 0.000031812 11 6 -0.028300876 0.021715132 0.029268307 12 6 -0.028302281 -0.021716194 0.029268589 13 1 -0.002299415 -0.001790221 0.003003122 14 1 0.001635173 0.001566468 -0.000084939 15 1 0.001635054 -0.001566529 -0.000084806 16 1 -0.002299214 0.001790106 0.003003028 17 16 0.046512150 0.000002802 -0.053777009 18 8 0.010317009 0.000000173 0.002209615 19 8 -0.000046000 -0.000001449 -0.017273717 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777009 RMS 0.013248837 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284787 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 = 2.44261 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.905386 0.704762 0.423332 2 6 0 1.828967 1.408181 -0.100930 3 6 0 0.725416 0.708870 -0.633030 4 6 0 0.725408 -0.708872 -0.633024 5 6 0 1.828950 -1.408193 -0.100920 6 6 0 2.905378 -0.704783 0.423336 7 1 0 3.754037 1.238141 0.849475 8 1 0 1.820064 2.496406 -0.086306 9 1 0 1.820034 -2.496417 -0.086289 10 1 0 3.754022 -1.238170 0.849482 11 6 0 -0.586288 -1.312751 -0.875473 12 6 0 -0.586272 1.312760 -0.875489 13 1 0 -0.682935 2.364633 -0.611044 14 1 0 -1.013720 1.173943 -1.874673 15 1 0 -1.013732 -1.173938 -1.874662 16 1 0 -0.682957 -2.364624 -0.611028 17 16 0 -1.682127 0.000000 0.256542 18 8 0 -3.053836 -0.000014 -0.187225 19 8 0 -1.384934 0.000035 1.671209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388642 0.000000 3 C 2.422434 1.410670 0.000000 4 C 2.804737 2.445993 1.417743 0.000000 5 C 2.428607 2.816374 2.445994 1.410670 0.000000 6 C 1.409545 2.428608 2.804739 2.422433 1.388642 7 H 1.089174 2.153619 3.413281 3.893745 3.407682 8 H 2.155839 1.088359 2.166205 3.430886 3.904636 9 H 3.418369 3.904636 3.430886 2.166204 1.088359 10 H 2.162584 3.407682 3.893747 3.413281 2.153619 11 C 4.236631 3.719791 2.422044 1.464240 2.538192 12 C 3.774688 2.538193 1.464238 2.422043 3.719790 13 H 4.086704 2.735812 2.173818 3.380880 4.561141 14 H 4.567313 3.358854 2.186908 2.848026 4.230177 15 H 4.916276 4.230177 2.848026 2.186906 3.358851 16 H 4.833967 4.561142 3.380883 2.173819 2.735808 17 S 4.644328 3.799807 2.662723 2.662715 3.799795 18 O 6.031734 5.082541 3.870918 3.870904 5.082520 19 O 4.523349 3.930969 3.203989 3.203995 3.930979 6 7 8 9 10 6 C 0.000000 7 H 2.162584 0.000000 8 H 3.418370 2.489812 0.000000 9 H 2.155839 4.308474 4.992823 0.000000 10 H 1.089174 2.476311 4.308474 2.489812 0.000000 11 C 3.774687 5.321740 4.574165 2.795400 4.671116 12 C 4.236631 4.671118 2.795403 4.574164 5.321740 13 H 4.833968 4.805082 2.560804 5.492725 5.899145 14 H 4.916278 5.491503 3.602429 4.969912 5.997556 15 H 4.567311 5.997555 4.969913 3.602424 5.491500 16 H 4.086701 5.899144 5.492727 2.560797 4.805078 17 S 4.644323 5.606820 4.314501 4.314482 5.606814 18 O 6.031725 6.996778 5.476970 5.476935 6.996765 19 O 4.523354 5.349502 4.426369 4.426386 5.349510 11 12 13 14 15 11 C 0.000000 12 C 2.625511 0.000000 13 H 3.688145 1.088904 0.000000 14 H 2.713807 1.095606 1.767461 0.000000 15 H 1.095607 2.713805 3.771954 2.347881 0.000000 16 H 1.088905 3.688149 4.729257 3.771957 1.767461 17 S 2.050764 2.050788 2.709719 2.523289 2.523273 18 O 2.878499 2.878534 3.375256 2.896158 2.896129 19 O 2.974362 2.974354 3.360478 3.753551 3.753559 16 17 18 19 16 H 0.000000 17 S 2.709698 0.000000 18 O 3.375212 1.441705 0.000000 19 O 3.360504 1.445548 2.497801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802805 0.7205705 0.6695277 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9127765853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.404609076998E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=3.53D-06 Max=4.01D-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=2.05D-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 0.001764260 -0.002810677 -0.001689389 2 6 -0.002330953 0.000038484 -0.004493655 3 6 0.000330672 -0.000069166 0.008743936 4 6 0.000330790 0.000068960 0.008744000 5 6 -0.002330697 -0.000038607 -0.004493543 6 6 0.001764386 0.002810699 -0.001689363 7 1 -0.000152826 0.000129498 0.000004258 8 1 -0.000019793 -0.000010835 -0.000133905 9 1 -0.000019766 0.000010826 -0.000133890 10 1 -0.000152812 -0.000129482 0.000004269 11 6 -0.026878031 0.020926769 0.029048171 12 6 -0.026879552 -0.020927945 0.029048584 13 1 -0.002303226 -0.001750427 0.003070395 14 1 0.001344855 0.001509138 0.000245932 15 1 0.001344759 -0.001509207 0.000246037 16 1 -0.002303031 0.001750311 0.003070308 17 16 0.045257599 0.000002842 -0.053171939 18 8 0.010653137 0.000000235 0.001614863 19 8 0.000580231 -0.000001416 -0.018035069 ------------------------------------------------------------------- Cartesian Forces: Max 0.053171939 RMS 0.012978928 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= -0.0000968230 Current lowest Hessian eigenvalue = 0.0004004214 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994714 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 = 2.68688 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906150 0.703574 0.422489 2 6 0 1.827957 1.408250 -0.102921 3 6 0 0.725346 0.708898 -0.628971 4 6 0 0.725338 -0.708900 -0.628965 5 6 0 1.827940 -1.408262 -0.102911 6 6 0 2.906142 -0.703596 0.422493 7 1 0 3.753254 1.238818 0.849403 8 1 0 1.820015 2.496406 -0.087096 9 1 0 1.819985 -2.496418 -0.087079 10 1 0 3.753240 -1.238846 0.849410 11 6 0 -0.598159 -1.303488 -0.862324 12 6 0 -0.598143 1.303497 -0.862340 13 1 0 -0.695318 2.355335 -0.594263 14 1 0 -1.007358 1.181947 -1.872979 15 1 0 -1.007371 -1.181942 -1.872967 16 1 0 -0.695340 -2.355326 -0.594247 17 16 0 -1.674540 0.000001 0.247555 18 8 0 -3.050165 -0.000014 -0.186790 19 8 0 -1.384621 0.000034 1.664951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391087 0.000000 3 C 2.421054 1.407684 0.000000 4 C 2.802959 2.444344 1.417798 0.000000 5 C 2.428669 2.816512 2.444345 1.407683 0.000000 6 C 1.407170 2.428670 2.802961 2.421053 1.391087 7 H 1.089186 2.154622 3.410958 3.891973 3.408925 8 H 2.157224 1.088300 2.164974 3.430150 3.904709 9 H 3.417509 3.904709 3.430151 2.164974 1.088300 10 H 2.161671 3.408925 3.891974 3.410957 2.154622 11 C 4.237833 3.717023 2.419880 1.469570 2.544336 12 C 3.780313 2.544338 1.469568 2.419877 3.717022 13 H 4.090559 2.739581 2.174912 3.377721 4.557732 14 H 4.562188 3.350124 2.184856 2.850458 4.228622 15 H 4.913241 4.228622 2.850458 2.184855 3.350121 16 H 4.833358 4.557733 3.377725 2.174913 2.739577 17 S 4.637709 3.791238 2.651468 2.651460 3.791226 18 O 6.028594 5.078023 3.866854 3.866841 5.078002 19 O 4.522101 3.927990 3.196330 3.196336 3.928000 6 7 8 9 10 6 C 0.000000 7 H 2.161671 0.000000 8 H 3.417509 2.489171 0.000000 9 H 2.157223 4.308888 4.992825 0.000000 10 H 1.089186 2.477664 4.308888 2.489171 0.000000 11 C 3.780311 5.322417 4.570311 2.805621 4.676418 12 C 4.237833 4.676420 2.805624 4.570309 5.322418 13 H 4.833360 4.808386 2.569829 5.488487 5.898474 14 H 4.913242 5.484344 3.593219 4.971285 5.994576 15 H 4.562186 5.994575 4.971287 3.593214 5.484341 16 H 4.090555 5.898473 5.488490 2.569822 4.808382 17 S 4.637704 5.599807 4.307661 4.307643 5.599801 18 O 6.028586 6.992490 5.473637 5.473603 6.992477 19 O 4.522106 5.347660 4.423939 4.423955 5.347668 11 12 13 14 15 11 C 0.000000 12 C 2.606985 0.000000 13 H 3.669915 1.089803 0.000000 14 H 2.714084 1.097097 1.763327 0.000000 15 H 1.097099 2.714081 3.774226 2.363889 0.000000 16 H 1.089804 3.669919 4.710660 3.774230 1.763326 17 S 2.022254 2.022276 2.686099 2.517696 2.517680 18 O 2.857922 2.857957 3.355444 2.900573 2.900543 19 O 2.950392 2.950383 3.335660 3.749159 3.749166 16 17 18 19 16 H 0.000000 17 S 2.686080 0.000000 18 O 3.355401 1.442567 0.000000 19 O 3.335687 1.446743 2.490579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979842 0.7226837 0.6708699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2655147903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= -0.000143 0.000000 0.000374 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) = -0.462207690001E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=7.01D-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 0.001574286 -0.002364091 -0.002009633 2 6 -0.002062407 0.000267886 -0.004203654 3 6 -0.000712294 0.000224321 0.009007931 4 6 -0.000712127 -0.000224541 0.009007972 5 6 -0.002062126 -0.000268017 -0.004203531 6 6 0.001574419 0.002364122 -0.002009594 7 1 -0.000134565 0.000120206 -0.000031209 8 1 0.000000506 0.000011387 -0.000156930 9 1 0.000000535 -0.000011398 -0.000156915 10 1 -0.000134551 -0.000120187 -0.000031197 11 6 -0.024997940 0.019557644 0.028293456 12 6 -0.024999547 -0.019558920 0.028293995 13 1 -0.002251899 -0.001667417 0.003095867 14 1 0.001048385 0.001450196 0.000530718 15 1 0.001048315 -0.001450273 0.000530793 16 1 -0.002251713 0.001667304 0.003095792 17 16 0.043070644 0.000002847 -0.051510289 18 8 0.010744543 0.000000298 0.000902973 19 8 0.001257536 -0.000001366 -0.018446545 ------------------------------------------------------------------- Cartesian Forces: Max 0.051510289 RMS 0.012464731 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786520 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 = 2.93115 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906857 0.702539 0.421449 2 6 0 1.827020 1.408426 -0.104860 3 6 0 0.724799 0.709043 -0.624596 4 6 0 0.724791 -0.709045 -0.624589 5 6 0 1.827003 -1.408438 -0.104850 6 6 0 2.906849 -0.702561 0.421453 7 1 0 3.752547 1.239466 0.849102 8 1 0 1.820069 2.496526 -0.088067 9 1 0 1.820039 -2.496537 -0.088050 10 1 0 3.752533 -1.239494 0.849110 11 6 0 -0.609644 -1.294533 -0.848985 12 6 0 -0.609629 1.294541 -0.849000 13 1 0 -0.707891 2.346148 -0.576591 14 1 0 -1.002309 1.190056 -1.869679 15 1 0 -1.002322 -1.190052 -1.869666 16 1 0 -0.707911 -2.346140 -0.576575 17 16 0 -1.667035 0.000001 0.238494 18 8 0 -3.046316 -0.000014 -0.186610 19 8 0 -1.384041 0.000034 1.658288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393314 0.000000 3 C 2.419840 1.405045 0.000000 4 C 2.801459 2.443094 1.418088 0.000000 5 C 2.428847 2.816863 2.443095 1.405045 0.000000 6 C 1.405100 2.428847 2.801461 2.419839 1.393314 7 H 1.089206 2.155515 3.408870 3.890471 3.410152 8 H 2.158495 1.088252 2.163926 3.429748 3.905005 9 H 3.416848 3.905005 3.429749 2.163925 1.088252 10 H 2.160916 3.410153 3.890473 3.408869 2.155515 11 C 4.238877 3.714437 2.417727 1.474404 2.550286 12 C 3.785522 2.550288 1.474403 2.417725 3.714435 13 H 4.094378 2.743652 2.176010 3.374772 4.554683 14 H 4.557248 3.341762 2.182775 2.853017 4.227505 15 H 4.910477 4.227505 2.853017 2.182774 3.341758 16 H 4.832913 4.554685 3.374775 2.176011 2.743647 17 S 4.631147 3.782852 2.639798 2.639790 3.782841 18 O 6.025246 5.073440 3.862112 3.862099 5.073420 19 O 4.520519 3.924688 3.187705 3.187710 3.924698 6 7 8 9 10 6 C 0.000000 7 H 2.160916 0.000000 8 H 3.416848 2.488565 0.000000 9 H 2.158495 4.309357 4.993063 0.000000 10 H 1.089206 2.478960 4.309357 2.488565 0.000000 11 C 3.785520 5.322909 4.566687 2.815528 4.681361 12 C 4.238877 4.681363 2.815531 4.566685 5.322910 13 H 4.832914 4.811741 2.579118 5.484588 5.897867 14 H 4.910478 5.477487 3.584246 4.973009 5.991915 15 H 4.557246 5.991914 4.973011 3.584241 5.477484 16 H 4.094375 5.897865 5.484591 2.579110 4.811736 17 S 4.631143 5.592941 4.301067 4.301049 5.592935 18 O 6.025238 6.988101 5.470295 5.470262 6.988088 19 O 4.520524 5.345607 4.421375 4.421391 5.345615 11 12 13 14 15 11 C 0.000000 12 C 2.589075 0.000000 13 H 3.652179 1.090751 0.000000 14 H 2.714625 1.098590 1.759348 0.000000 15 H 1.098592 2.714622 3.776697 2.380108 0.000000 16 H 1.090752 3.652183 4.692289 3.776701 1.759347 17 S 1.994118 1.994138 2.662467 2.510475 2.510460 18 O 2.837586 2.837619 3.335386 2.902922 2.902892 19 O 2.926092 2.926083 3.310003 3.742783 3.742790 16 17 18 19 16 H 0.000000 17 S 2.662450 0.000000 18 O 3.335344 1.443305 0.000000 19 O 3.310030 1.447723 2.483306 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159689 0.7248831 0.6722053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6295865346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.516989015943E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=5.94D-05 Max=6.94D-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 0.001363146 -0.001930822 -0.002325710 2 6 -0.001821335 0.000463359 -0.003860214 3 6 -0.001616497 0.000402686 0.009194707 4 6 -0.001616276 -0.000402927 0.009194716 5 6 -0.001821027 -0.000463496 -0.003860084 6 6 0.001363287 0.001930863 -0.002325655 7 1 -0.000112448 0.000107386 -0.000074196 8 1 0.000017363 0.000030529 -0.000182654 9 1 0.000017394 -0.000030541 -0.000182637 10 1 -0.000112432 -0.000107366 -0.000074183 11 6 -0.022740562 0.017653994 0.027041944 12 6 -0.022742223 -0.017655342 0.027042590 13 1 -0.002147107 -0.001544594 0.003081246 14 1 0.000766785 0.001400137 0.000758566 15 1 0.000766741 -0.001400224 0.000758612 16 1 -0.002146933 0.001544484 0.003081184 17 16 0.040030628 0.000002816 -0.048867967 18 8 0.010586181 0.000000359 0.000088658 19 8 0.001965316 -0.000001303 -0.018488921 ------------------------------------------------------------------- Cartesian Forces: Max 0.048867967 RMS 0.011728984 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652317 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 = 3.17541 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.907503 0.701646 0.420173 2 6 0 1.826132 1.408705 -0.106751 3 6 0 0.723784 0.709268 -0.619830 4 6 0 0.723776 -0.709270 -0.619824 5 6 0 1.826115 -1.408717 -0.106741 6 6 0 2.907495 -0.701667 0.420178 7 1 0 3.751935 1.240073 0.848493 8 1 0 1.820219 2.496760 -0.089271 9 1 0 1.820190 -2.496771 -0.089254 10 1 0 3.751921 -1.240102 0.848501 11 6 0 -0.620713 -1.286036 -0.835448 12 6 0 -0.620698 1.286044 -0.835463 13 1 0 -0.720568 2.337168 -0.557855 14 1 0 -0.998513 1.198499 -1.864893 15 1 0 -0.998526 -1.198495 -1.864880 16 1 0 -0.720588 -2.337160 -0.557840 17 16 0 -1.659652 0.000002 0.229378 18 8 0 -3.042300 -0.000014 -0.186748 19 8 0 -1.383143 0.000033 1.651202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395330 0.000000 3 C 2.418738 1.402723 0.000000 4 C 2.800168 2.442181 1.418539 0.000000 5 C 2.429129 2.817421 2.442182 1.402722 0.000000 6 C 1.403313 2.429129 2.800169 2.418737 1.395329 7 H 1.089233 2.156304 3.406967 3.889170 3.411355 8 H 2.159665 1.088211 2.163051 3.429621 3.905520 9 H 3.416378 3.905520 3.429622 2.163050 1.088211 10 H 2.160299 3.411355 3.889171 3.406967 2.156304 11 C 4.239784 3.712098 2.415658 1.478784 2.555980 12 C 3.790297 2.555982 1.478783 2.415655 3.712097 13 H 4.098094 2.747948 2.177166 3.372055 4.552005 14 H 4.552510 3.333747 2.180788 2.855882 4.226961 15 H 4.908061 4.226961 2.855882 2.180787 3.333744 16 H 4.832586 4.552007 3.372059 2.177167 2.747944 17 S 4.624674 3.774668 2.627733 2.627726 3.774657 18 O 6.021697 5.068779 3.856687 3.856674 5.068759 19 O 4.518555 3.920995 3.178010 3.178015 3.921005 6 7 8 9 10 6 C 0.000000 7 H 2.160298 0.000000 8 H 3.416378 2.488009 0.000000 9 H 2.159665 4.309875 4.993531 0.000000 10 H 1.089233 2.480175 4.309875 2.488009 0.000000 11 C 3.790295 5.323245 4.563384 2.825012 4.685907 12 C 4.239785 4.685910 2.825016 4.563382 5.323246 13 H 4.832588 4.815051 2.588560 5.481059 5.897275 14 H 4.908062 5.470919 3.575411 4.975239 5.989650 15 H 4.552508 5.989649 4.975241 3.575406 5.470916 16 H 4.098090 5.897273 5.481062 2.588551 4.815046 17 S 4.624671 5.586265 4.294746 4.294730 5.586260 18 O 6.021689 6.983637 5.466944 5.466911 6.983624 19 O 4.518560 5.343321 4.418645 4.418661 5.343328 11 12 13 14 15 11 C 0.000000 12 C 2.572080 0.000000 13 H 3.635194 1.091743 0.000000 14 H 2.715769 1.100060 1.755610 0.000000 15 H 1.100062 2.715766 3.779746 2.396994 0.000000 16 H 1.091744 3.635197 4.674328 3.779751 1.755609 17 S 1.966506 1.966524 2.638931 2.501893 2.501879 18 O 2.817579 2.817611 3.315204 2.903389 2.903359 19 O 2.901501 2.901491 3.283464 3.734593 3.734599 16 17 18 19 16 H 0.000000 17 S 2.638917 0.000000 18 O 3.315164 1.443910 0.000000 19 O 3.283492 1.448461 2.476058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341744 0.7271737 0.6735266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0036838409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.568080701646E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=2.29D-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=6.11D-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 0.001144075 -0.001528977 -0.002629569 2 6 -0.001614120 0.000618104 -0.003475079 3 6 -0.002361106 0.000493848 0.009297414 4 6 -0.002360832 -0.000494112 0.009297391 5 6 -0.001613780 -0.000618249 -0.003474944 6 6 0.001144226 0.001529032 -0.002629501 7 1 -0.000086751 0.000091832 -0.000124339 8 1 0.000030546 0.000046006 -0.000209717 9 1 0.000030580 -0.000046019 -0.000209700 10 1 -0.000086733 -0.000091810 -0.000124323 11 6 -0.020171357 0.015269402 0.025328774 12 6 -0.020173032 -0.015270788 0.025329507 13 1 -0.001990935 -0.001385915 0.003027221 14 1 0.000516601 0.001366056 0.000924260 15 1 0.000516585 -0.001366152 0.000924283 16 1 -0.001990775 0.001385813 0.003027175 17 16 0.036211807 0.000002739 -0.045323637 18 8 0.010173972 0.000000419 -0.000811829 19 8 0.002681029 -0.000001229 -0.018143389 ------------------------------------------------------------------- Cartesian Forces: Max 0.045323637 RMS 0.010794231 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 = 0.001592443 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 = 3.41967 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908088 0.700883 0.418610 2 6 0 1.825268 1.409085 -0.108595 3 6 0 0.722297 0.709550 -0.614579 4 6 0 0.722289 -0.709552 -0.614573 5 6 0 1.825251 -1.409098 -0.108584 6 6 0 2.908080 -0.700904 0.418614 7 1 0 3.751450 1.240627 0.847465 8 1 0 1.820460 2.497107 -0.090772 9 1 0 1.820431 -2.497119 -0.090754 10 1 0 3.751436 -1.240655 0.847473 11 6 0 -0.631315 -1.278190 -0.821709 12 6 0 -0.631301 1.278197 -0.821723 13 1 0 -0.733239 2.328512 -0.537827 14 1 0 -0.995878 1.207591 -1.858718 15 1 0 -0.995891 -1.207588 -1.858705 16 1 0 -0.733257 -2.328505 -0.537812 17 16 0 -1.652448 0.000002 0.220229 18 8 0 -3.038130 -0.000014 -0.187296 19 8 0 -1.381859 0.000033 1.643671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397138 0.000000 3 C 2.417693 1.400684 0.000000 4 C 2.799019 2.441557 1.419102 0.000000 5 C 2.429503 2.818183 2.441558 1.400683 0.000000 6 C 1.401787 2.429504 2.799021 2.417692 1.397138 7 H 1.089266 2.156990 3.405200 3.888003 3.412523 8 H 2.160746 1.088178 2.162336 3.429724 3.906248 9 H 3.416089 3.906248 3.429725 2.162336 1.088178 10 H 2.159798 3.412523 3.888005 3.405199 2.156990 11 C 4.240577 3.710092 2.413768 1.482733 2.561328 12 C 3.794601 2.561331 1.482733 2.413766 3.710090 13 H 4.101611 2.752370 2.178420 3.369612 4.549708 14 H 4.547958 3.326018 2.179002 2.859271 4.227150 15 H 4.906065 4.227151 2.859272 2.179002 3.326015 16 H 4.832321 4.549710 3.369616 2.178421 2.752365 17 S 4.618342 3.766716 2.615296 2.615289 3.766706 18 O 6.017964 5.064029 3.850566 3.850553 5.064009 19 O 4.516150 3.916826 3.167109 3.167114 3.916836 6 7 8 9 10 6 C 0.000000 7 H 2.159798 0.000000 8 H 3.416089 2.487519 0.000000 9 H 2.160746 4.310433 4.994225 0.000000 10 H 1.089266 2.481283 4.310433 2.487519 0.000000 11 C 3.794599 5.323458 4.560519 2.833926 4.689998 12 C 4.240578 4.690001 2.833931 4.560517 5.323459 13 H 4.832323 4.818191 2.598011 5.477939 5.896636 14 H 4.906066 5.464580 3.566545 4.978169 5.987852 15 H 4.547956 5.987851 4.978171 3.566540 5.464578 16 H 4.101607 5.896634 5.477942 2.598002 4.818185 17 S 4.618338 5.579847 4.288746 4.288731 5.579841 18 O 6.017956 6.979134 5.463591 5.463558 6.979122 19 O 4.516155 5.340775 4.415713 4.415728 5.340782 11 12 13 14 15 11 C 0.000000 12 C 2.556387 0.000000 13 H 3.619292 1.092772 0.000000 14 H 2.717978 1.101480 1.752197 0.000000 15 H 1.101482 2.717974 3.783874 2.415179 0.000000 16 H 1.092772 3.619296 4.657017 3.783879 1.752196 17 S 1.939620 1.939636 2.615636 2.492263 2.492250 18 O 2.798030 2.798061 3.295061 2.902198 2.902168 19 O 2.876676 2.876666 3.255988 3.724769 3.724776 16 17 18 19 16 H 0.000000 17 S 2.615623 0.000000 18 O 3.295022 1.444365 0.000000 19 O 3.256016 1.448932 2.468942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525097 0.7295609 0.6748228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3858635754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.614720791497E-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 0.000930991 -0.001170525 -0.002912673 2 6 -0.001441369 0.000728077 -0.003056178 3 6 -0.002933526 0.000523478 0.009303058 4 6 -0.002933204 -0.000523769 0.009302999 5 6 -0.001440993 -0.000728229 -0.003056042 6 6 0.000931153 0.001170596 -0.002912587 7 1 -0.000057472 0.000074369 -0.000181114 8 1 0.000040155 0.000057402 -0.000236319 9 1 0.000040193 -0.000057416 -0.000236302 10 1 -0.000057452 -0.000074345 -0.000181095 11 6 -0.017354046 0.012475058 0.023195163 12 6 -0.017355683 -0.012476431 0.023195937 13 1 -0.001786003 -0.001196410 0.002933306 14 1 0.000310471 0.001351552 0.001026702 15 1 0.000310479 -0.001351659 0.001026706 16 1 -0.001785860 0.001196318 0.002933276 17 16 0.031698965 0.000002600 -0.040973127 18 8 0.009505470 0.000000477 -0.001778909 19 8 0.003377729 -0.000001143 -0.017392801 ------------------------------------------------------------------- Cartesian Forces: Max 0.040973127 RMS 0.009687749 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 = 0.001615827 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66390 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908616 0.700238 0.416685 2 6 0 1.824399 1.409568 -0.110388 3 6 0 0.720319 0.709872 -0.608720 4 6 0 0.720311 -0.709874 -0.608713 5 6 0 1.824383 -1.409580 -0.110377 6 6 0 2.908608 -0.700259 0.416689 7 1 0 3.751140 1.241112 0.845860 8 1 0 1.820791 2.497567 -0.092648 9 1 0 1.820761 -2.497579 -0.092630 10 1 0 3.751126 -1.241140 0.845868 11 6 0 -0.641366 -1.271258 -0.807763 12 6 0 -0.641354 1.271264 -0.807777 13 1 0 -0.745736 2.320343 -0.516217 14 1 0 -0.994267 1.217764 -1.851231 15 1 0 -0.994280 -1.217762 -1.851218 16 1 0 -0.745753 -2.320337 -0.516202 17 16 0 -1.645510 0.000003 0.211082 18 8 0 -3.033829 -0.000014 -0.188383 19 8 0 -1.380097 0.000032 1.635676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398743 0.000000 3 C 2.416649 1.398893 0.000000 4 C 2.797952 2.441182 1.419745 0.000000 5 C 2.429957 2.819148 2.441184 1.398893 0.000000 6 C 1.400497 2.429957 2.797953 2.416648 1.398743 7 H 1.089304 2.157572 3.403512 3.886908 3.413643 8 H 2.161753 1.088149 2.161764 3.430022 3.907189 9 H 3.415971 3.907189 3.430023 2.161763 1.088149 10 H 2.159391 3.413643 3.886910 3.403511 2.157572 11 C 4.241279 3.708525 2.412194 1.486250 2.566203 12 C 3.798377 2.566207 1.486250 2.412191 3.708524 13 H 4.104794 2.756773 2.179792 3.367501 4.547806 14 H 4.543542 3.318463 2.177520 2.863463 4.228273 15 H 4.904560 4.228274 2.863463 2.177520 3.318461 16 H 4.832035 4.547808 3.367505 2.179792 2.756768 17 S 4.612230 3.759053 2.602524 2.602518 3.759044 18 O 6.014076 5.059188 3.843728 3.843716 5.059168 19 O 4.513235 3.912074 3.154827 3.154833 3.912084 6 7 8 9 10 6 C 0.000000 7 H 2.159391 0.000000 8 H 3.415972 2.487111 0.000000 9 H 2.161753 4.311025 4.995145 0.000000 10 H 1.089304 2.482253 4.311025 2.487111 0.000000 11 C 3.798374 5.323588 4.558251 2.842068 4.693548 12 C 4.241280 4.693552 2.842074 4.558248 5.323589 13 H 4.832037 4.820984 2.607274 5.475281 5.895863 14 H 4.904560 5.458363 3.557395 4.982052 5.986594 15 H 4.543539 5.986594 4.982054 3.557390 5.458361 16 H 4.104789 5.895861 5.475284 2.607264 4.820977 17 S 4.612226 5.573789 4.283143 4.283129 5.573784 18 O 6.014069 6.974658 5.460257 5.460225 6.974646 19 O 4.513240 5.337948 4.412535 4.412550 5.337955 11 12 13 14 15 11 C 0.000000 12 C 2.542522 0.000000 13 H 3.604926 1.093833 0.000000 14 H 2.721874 1.102817 1.749203 0.000000 15 H 1.102818 2.721870 3.789748 2.435526 0.000000 16 H 1.093833 3.604929 4.640680 3.789752 1.749201 17 S 1.913754 1.913768 2.592785 2.481974 2.481961 18 O 2.779132 2.779161 3.275195 2.899631 2.899602 19 O 2.851719 2.851708 3.227522 3.713524 3.713531 16 17 18 19 16 H 0.000000 17 S 2.592775 0.000000 18 O 3.275158 1.444647 0.000000 19 O 3.227551 1.449108 2.462117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708298 0.7320492 0.6760763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7729705766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.656293979539E-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=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-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 0.000739370 -0.000862784 -0.003165395 2 6 -0.001298713 0.000790827 -0.002609204 3 6 -0.003324769 0.000512632 0.009192824 4 6 -0.003324409 -0.000512949 0.009192733 5 6 -0.001298299 -0.000790983 -0.002609073 6 6 0.000739547 0.000862871 -0.003165291 7 1 -0.000024371 0.000055893 -0.000243645 8 1 0.000046459 0.000064370 -0.000260014 9 1 0.000046502 -0.000064385 -0.000259996 10 1 -0.000024349 -0.000055866 -0.000243624 11 6 -0.014365345 0.009375557 0.020700235 12 6 -0.014366881 -0.009376865 0.020700998 13 1 -0.001536260 -0.000983341 0.002797944 14 1 0.000157436 0.001356110 0.001068164 15 1 0.000157466 -0.001356223 0.001068155 16 1 -0.001536135 0.000983263 0.002797931 17 16 0.026609614 0.000002391 -0.035949959 18 8 0.008582780 0.000000529 -0.002786606 19 8 0.004020357 -0.000001048 -0.016226176 ------------------------------------------------------------------- Cartesian Forces: Max 0.035949959 RMS 0.008448067 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001738009 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 = 3.90810 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909098 0.699700 0.414298 2 6 0 1.823495 1.410153 -0.112117 3 6 0 0.717820 0.710225 -0.602103 4 6 0 0.717813 -0.710227 -0.602097 5 6 0 1.823479 -1.410165 -0.112106 6 6 0 2.909090 -0.699721 0.414303 7 1 0 3.751089 1.241510 0.843447 8 1 0 1.821213 2.498139 -0.094988 9 1 0 1.821184 -2.498151 -0.094970 10 1 0 3.751075 -1.241538 0.843455 11 6 0 -0.650729 -1.265598 -0.793630 12 6 0 -0.650717 1.265603 -0.793643 13 1 0 -0.757785 2.312889 -0.492687 14 1 0 -0.993481 1.229592 -1.842493 15 1 0 -0.993494 -1.229590 -1.842480 16 1 0 -0.757801 -2.312883 -0.492672 17 16 0 -1.638973 0.000004 0.201994 18 8 0 -3.029450 -0.000013 -0.190190 19 8 0 -1.377742 0.000032 1.627222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400139 0.000000 3 C 2.415549 1.397320 0.000000 4 C 2.796906 2.441029 1.420452 0.000000 5 C 2.430474 2.820318 2.441031 1.397319 0.000000 6 C 1.399422 2.430474 2.796908 2.415548 1.400139 7 H 1.089346 2.158045 3.401851 3.885825 3.414695 8 H 2.162695 1.088124 2.161314 3.430491 3.908343 9 H 3.416016 3.908343 3.430492 2.161314 1.088124 10 H 2.159052 3.414695 3.885826 3.401850 2.158045 11 C 4.241916 3.707544 2.411117 1.489305 2.570424 12 C 3.801533 2.570428 1.489305 2.411114 3.707543 13 H 4.107436 2.760937 2.181265 3.365797 4.546306 14 H 4.539164 3.310915 2.176433 2.868799 4.230581 15 H 4.903614 4.230582 2.868800 2.176433 3.310912 16 H 4.831605 4.546308 3.365801 2.181265 2.760931 17 S 4.606473 3.751782 2.589490 2.589485 3.751774 18 O 6.010104 5.054279 3.836163 3.836151 5.054260 19 O 4.509736 3.906617 3.140962 3.140968 3.906627 6 7 8 9 10 6 C 0.000000 7 H 2.159052 0.000000 8 H 3.416016 2.486805 0.000000 9 H 2.162695 4.311638 4.996291 0.000000 10 H 1.089346 2.483048 4.311638 2.486805 0.000000 11 C 3.801530 5.323683 4.556788 2.849152 4.696435 12 C 4.241918 4.696439 2.849159 4.556785 5.323685 13 H 4.831607 4.823178 2.616049 5.473150 5.894832 14 H 4.903615 5.452096 3.547603 4.987208 5.985951 15 H 4.539162 5.985950 4.987211 3.547598 5.452094 16 H 4.107431 5.894829 5.473153 2.616039 4.823172 17 S 4.606470 5.568264 4.278057 4.278043 5.568259 18 O 6.010097 6.970329 5.456992 5.456960 6.970317 19 O 4.509740 5.334836 4.409066 4.409081 5.334843 11 12 13 14 15 11 C 0.000000 12 C 2.531201 0.000000 13 H 3.592714 1.094918 0.000000 14 H 2.728290 1.104024 1.746729 0.000000 15 H 1.104026 2.728286 3.798244 2.459182 0.000000 16 H 1.094918 3.592717 4.625772 3.798248 1.746728 17 S 1.889349 1.889361 2.570702 2.471533 2.471522 18 O 2.761188 2.761215 3.255991 2.896067 2.896038 19 O 2.826816 2.826804 3.198072 3.701134 3.701141 16 17 18 19 16 H 0.000000 17 S 2.570694 0.000000 18 O 3.255956 1.444726 0.000000 19 O 3.198101 1.448970 2.455835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888946 0.7346367 0.6772580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1595786145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.692401326395E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=3.87D-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=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-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 0.000587720 -0.000609533 -0.003376265 2 6 -0.001177269 0.000804861 -0.002139840 3 6 -0.003526986 0.000476952 0.008942940 4 6 -0.003526606 -0.000477292 0.008942825 5 6 -0.001176819 -0.000805018 -0.002139717 6 6 0.000587914 0.000609637 -0.003376147 7 1 0.000012786 0.000037425 -0.000310302 8 1 0.000049747 0.000066611 -0.000277463 9 1 0.000049795 -0.000066626 -0.000277446 10 1 0.000012810 -0.000037395 -0.000310278 11 6 -0.011312783 0.006132600 0.017938038 12 6 -0.011314153 -0.006133774 0.017938726 13 1 -0.001249068 -0.000757695 0.002619134 14 1 0.000062494 0.001373993 0.001054387 15 1 0.000062538 -0.001374107 0.001054373 16 1 -0.001248963 0.000757634 0.002619138 17 16 0.021126050 0.000002095 -0.030454140 18 8 0.007420579 0.000000578 -0.003797106 19 8 0.004560214 -0.000000947 -0.014650856 ------------------------------------------------------------------- Cartesian Forces: Max 0.030454140 RMS 0.007133538 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001978392 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 = 4.15224 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909563 0.699259 0.411318 2 6 0 1.822529 1.410836 -0.113748 3 6 0 0.714773 0.710604 -0.594570 4 6 0 0.714766 -0.710607 -0.594564 5 6 0 1.822514 -1.410848 -0.113737 6 6 0 2.909556 -0.699280 0.411323 7 1 0 3.751432 1.241796 0.839900 8 1 0 1.821733 2.498819 -0.097881 9 1 0 1.821705 -2.498832 -0.097863 10 1 0 3.751418 -1.241823 0.839908 11 6 0 -0.659184 -1.261679 -0.779374 12 6 0 -0.659173 1.261683 -0.779387 13 1 0 -0.768942 2.306464 -0.466925 14 1 0 -0.993225 1.243776 -1.832577 15 1 0 -0.993237 -1.243776 -1.832564 16 1 0 -0.768957 -2.306459 -0.466910 17 16 0 -1.633050 0.000004 0.193073 18 8 0 -3.025094 -0.000013 -0.192967 19 8 0 -1.374660 0.000031 1.618370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401313 0.000000 3 C 2.414341 1.395936 0.000000 4 C 2.795827 2.441074 1.421211 0.000000 5 C 2.431031 2.821685 2.441075 1.395936 0.000000 6 C 1.398539 2.431032 2.795829 2.414340 1.401313 7 H 1.089390 2.158398 3.400171 3.884700 3.415651 8 H 2.163579 1.088099 2.160966 3.431106 3.909700 9 H 3.416209 3.909700 3.431107 2.160966 1.088099 10 H 2.158752 3.415651 3.884702 3.400170 2.158398 11 C 4.242520 3.707329 2.410769 1.491836 2.573742 12 C 3.803943 2.573746 1.491836 2.410767 3.707328 13 H 4.109236 2.764526 2.182767 3.364580 4.545195 14 H 4.534680 3.303143 2.175820 2.875678 4.234363 15 H 4.903289 4.234364 2.875679 2.175820 3.303140 16 H 4.830852 4.545196 3.364583 2.182768 2.764520 17 S 4.601296 3.745079 2.576356 2.576351 3.745072 18 O 6.006189 5.049379 3.827907 3.827895 5.049360 19 O 4.505604 3.900336 3.125340 3.125346 3.900346 6 7 8 9 10 6 C 0.000000 7 H 2.158751 0.000000 8 H 3.416209 2.486619 0.000000 9 H 2.163579 4.312254 4.997651 0.000000 10 H 1.089390 2.483619 4.312255 2.486620 0.000000 11 C 3.803939 5.323810 4.556394 2.854788 4.698497 12 C 4.242522 4.698502 2.854795 4.556391 5.323812 13 H 4.830855 4.824426 2.623889 5.471611 5.893370 14 H 4.903290 5.445540 3.536706 4.994014 5.985985 15 H 4.534677 5.985985 4.994017 3.536701 5.445537 16 H 4.109231 5.893367 5.471614 2.623878 4.824419 17 S 4.601294 5.563549 4.273671 4.273659 5.563545 18 O 6.006181 6.966362 5.453892 5.453861 6.966351 19 O 4.505608 5.331493 4.405269 4.405284 5.331500 11 12 13 14 15 11 C 0.000000 12 C 2.523361 0.000000 13 H 3.583477 1.096015 0.000000 14 H 2.738271 1.105043 1.744882 0.000000 15 H 1.105044 2.738267 3.810444 2.487553 0.000000 16 H 1.096015 3.583480 4.612923 3.810448 1.744880 17 S 1.867060 1.867069 2.549909 2.461626 2.461616 18 O 2.744669 2.744694 3.238072 2.892028 2.892001 19 O 2.802319 2.802307 3.167804 3.688012 3.688019 16 17 18 19 16 H 0.000000 17 S 2.549903 0.000000 18 O 3.238038 1.444580 0.000000 19 O 3.167833 1.448530 2.450484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063113 0.7373024 0.6783200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5363164412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.722963825024E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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=4.32D-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 0.000498172 -0.000411414 -0.003531872 2 6 -0.001063589 0.000769933 -0.001657239 3 6 -0.003534265 0.000426439 0.008528697 4 6 -0.003533886 -0.000426793 0.008528574 5 6 -0.001063112 -0.000770087 -0.001657134 6 6 0.000498382 0.000411538 -0.003531743 7 1 0.000053802 0.000020198 -0.000378000 8 1 0.000050181 0.000063919 -0.000284175 9 1 0.000050233 -0.000063935 -0.000284159 10 1 0.000053827 -0.000020164 -0.000377975 11 6 -0.008354398 0.002991497 0.015058920 12 6 -0.008355532 -0.002992476 0.015059467 13 1 -0.000938865 -0.000536255 0.002396428 14 1 0.000024892 0.001392539 0.000995466 15 1 0.000024941 -0.001392648 0.000995455 16 1 -0.000938783 0.000536214 0.002396448 17 16 0.015537217 0.000001722 -0.024787110 18 8 0.006061969 0.000000619 -0.004752983 19 8 0.004928812 -0.000000845 -0.012717064 ------------------------------------------------------------------- Cartesian Forces: Max 0.024787110 RMS 0.005830844 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002349475 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 = 4.39625 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910076 0.698903 0.407599 2 6 0 1.821489 1.411601 -0.115211 3 6 0 0.711189 0.711002 -0.586015 4 6 0 0.711182 -0.711005 -0.586009 5 6 0 1.821474 -1.411613 -0.115200 6 6 0 2.910069 -0.698924 0.407604 7 1 0 3.752374 1.241945 0.834807 8 1 0 1.822351 2.499586 -0.101354 9 1 0 1.822324 -2.499599 -0.101336 10 1 0 3.752361 -1.241972 0.834816 11 6 0 -0.666434 -1.260016 -0.765152 12 6 0 -0.666425 1.260019 -0.765165 13 1 0 -0.778546 2.301445 -0.438839 14 1 0 -0.993080 1.261010 -1.821619 15 1 0 -0.993092 -1.261011 -1.821606 16 1 0 -0.778561 -2.301441 -0.438823 17 16 0 -1.628048 0.000005 0.184500 18 8 0 -3.020954 -0.000012 -0.197011 19 8 0 -1.370755 0.000030 1.609310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402244 0.000000 3 C 2.412990 1.394727 0.000000 4 C 2.794679 2.441288 1.422007 0.000000 5 C 2.431595 2.823214 2.441290 1.394726 0.000000 6 C 1.397828 2.431596 2.794681 2.412989 1.402244 7 H 1.089435 2.158619 3.398448 3.883501 3.416469 8 H 2.164402 1.088074 2.160697 3.431834 3.911224 9 H 3.416524 3.911224 3.431835 2.160697 1.088074 10 H 2.158462 3.416470 3.883503 3.398447 2.158618 11 C 4.243128 3.708062 2.411399 1.493765 2.575871 12 C 3.805468 2.575876 1.493765 2.411397 3.708061 13 H 4.109809 2.767082 2.184143 3.363897 4.544409 14 H 4.529901 3.294890 2.175720 2.884455 4.239869 15 H 4.903604 4.239870 2.884457 2.175720 3.294887 16 H 4.829548 4.544410 3.363901 2.184143 2.767075 17 S 4.597043 3.739216 2.563443 2.563439 3.739210 18 O 6.002595 5.044660 3.819129 3.819119 5.044642 19 O 4.500894 3.893190 3.107961 3.107967 3.893199 6 7 8 9 10 6 C 0.000000 7 H 2.158462 0.000000 8 H 3.416525 2.486574 0.000000 9 H 2.164402 4.312843 4.999185 0.000000 10 H 1.089435 2.483917 4.312843 2.486574 0.000000 11 C 3.805464 5.324054 4.557334 2.858520 4.699572 12 C 4.243130 4.699577 2.858528 4.557331 5.324056 13 H 4.829551 4.824309 2.630176 5.470690 5.891275 14 H 4.903605 5.438409 3.524207 5.002804 5.986716 15 H 4.529898 5.986716 5.002807 3.524201 5.438406 16 H 4.109804 5.891272 5.470694 2.630164 4.824301 17 S 4.597041 5.560060 4.270232 4.270221 5.560056 18 O 6.002588 6.963123 5.451123 5.451093 6.963112 19 O 4.500899 5.328101 4.401145 4.401160 5.328108 11 12 13 14 15 11 C 0.000000 12 C 2.520034 0.000000 13 H 3.578135 1.097100 0.000000 14 H 2.752887 1.105802 1.743735 0.000000 15 H 1.105803 2.752883 3.827423 2.522020 0.000000 16 H 1.097100 3.578137 4.602885 3.827427 1.743734 17 S 1.847753 1.847760 2.531172 2.453127 2.453119 18 O 2.730229 2.730253 3.222356 2.888217 2.888191 19 O 2.778823 2.778810 3.137217 3.674776 3.674784 16 17 18 19 16 H 0.000000 17 S 2.531168 0.000000 18 O 3.222324 1.444208 0.000000 19 O 3.137246 1.447854 2.446620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224995 0.7399851 0.6791899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8883170209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.748325832670E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-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 0.000493899 -0.000265868 -0.003618893 2 6 -0.000940789 0.000689153 -0.001179058 3 6 -0.003349580 0.000366489 0.007936545 4 6 -0.003349223 -0.000366845 0.007936430 5 6 -0.000940300 -0.000689298 -0.001178971 6 6 0.000494119 0.000266013 -0.003618763 7 1 0.000097239 0.000005667 -0.000441395 8 1 0.000047739 0.000056450 -0.000274882 9 1 0.000047796 -0.000056464 -0.000274868 10 1 0.000097267 -0.000005632 -0.000441369 11 6 -0.005704246 0.000283929 0.012281332 12 6 -0.005705103 -0.000284675 0.012281685 13 1 -0.000631597 -0.000341958 0.002135204 14 1 0.000035005 0.001391570 0.000906741 15 1 0.000035050 -0.001391665 0.000906739 16 1 -0.000631538 0.000341936 0.002135237 17 16 0.010264503 0.000001298 -0.019365692 18 8 0.004601756 0.000000650 -0.005571609 19 8 0.005038003 -0.000000749 -0.010554413 ------------------------------------------------------------------- Cartesian Forces: Max 0.019365692 RMS 0.004652010 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 = 0.000000903 at pt 33 Maximum DWI gradient std dev = 0.002841569 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 = 4.64012 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.910758 0.698624 0.403030 2 6 0 1.820401 1.412405 -0.116400 3 6 0 0.707180 0.711402 -0.576499 4 6 0 0.707174 -0.711405 -0.576493 5 6 0 1.820386 -1.412417 -0.116389 6 6 0 2.910751 -0.698645 0.403035 7 1 0 3.754177 1.241945 0.827770 8 1 0 1.823046 2.500392 -0.105271 9 1 0 1.823019 -2.500405 -0.105252 10 1 0 3.754165 -1.241971 0.827779 11 6 0 -0.672192 -1.260937 -0.751219 12 6 0 -0.672183 1.260940 -0.751231 13 1 0 -0.785861 2.298120 -0.408830 14 1 0 -0.992544 1.281588 -1.809872 15 1 0 -0.992556 -1.281591 -1.809859 16 1 0 -0.785874 -2.298116 -0.408814 17 16 0 -1.624307 0.000005 0.176526 18 8 0 -3.017303 -0.000012 -0.202582 19 8 0 -1.366080 0.000030 1.600392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402914 0.000000 3 C 2.411513 1.393685 0.000000 4 C 2.793462 2.441624 1.422807 0.000000 5 C 2.432119 2.824822 2.441626 1.393684 0.000000 6 C 1.397269 2.432119 2.793464 2.411512 1.402913 7 H 1.089476 2.158704 3.396710 3.882237 3.417107 8 H 2.165145 1.088048 2.160486 3.432618 3.912826 9 H 3.416916 3.912826 3.432619 2.160486 1.088048 10 H 2.158161 3.417108 3.882239 3.396709 2.158704 11 C 4.243783 3.709821 2.413154 1.495046 2.576606 12 C 3.806046 2.576612 1.495047 2.413152 3.709820 13 H 4.108831 2.768141 2.185168 3.363704 4.543801 14 H 4.524660 3.285974 2.176094 2.895218 4.247132 15 H 4.904486 4.247133 2.895220 2.176094 3.285970 16 H 4.827487 4.543802 3.363707 2.185168 2.768135 17 S 4.594147 3.734527 2.551267 2.551264 3.734522 18 O 5.999730 5.040409 3.810209 3.810199 5.040392 19 O 4.495893 3.885336 3.089226 3.089232 3.885346 6 7 8 9 10 6 C 0.000000 7 H 2.158160 0.000000 8 H 3.416916 2.486669 0.000000 9 H 2.165145 4.313361 5.000797 0.000000 10 H 1.089476 2.483916 4.313361 2.486670 0.000000 11 C 3.806041 5.324506 4.559721 2.860005 4.699598 12 C 4.243786 4.699603 2.860013 4.559719 5.324509 13 H 4.827490 4.822513 2.634285 5.470306 5.888402 14 H 4.904487 5.430478 3.509800 5.013641 5.988055 15 H 4.524658 5.988054 5.013644 3.509794 5.430475 16 H 4.108825 5.888398 5.470309 2.634273 4.822505 17 S 4.594145 5.558294 4.267972 4.267963 5.558291 18 O 5.999723 6.961108 5.448896 5.448867 6.961098 19 O 4.495898 5.325067 4.396774 4.396789 5.325073 11 12 13 14 15 11 C 0.000000 12 C 2.521877 0.000000 13 H 3.577295 1.098136 0.000000 14 H 2.772690 1.106245 1.743265 0.000000 15 H 1.106246 2.772687 3.849666 2.563179 0.000000 16 H 1.098136 3.577297 4.596235 3.849670 1.743264 17 S 1.832270 1.832275 2.515346 2.446908 2.446901 18 O 2.718544 2.718566 3.209872 2.885399 2.885375 19 O 2.757099 2.757086 3.107225 3.662216 3.662224 16 17 18 19 16 H 0.000000 17 S 2.515344 0.000000 18 O 3.209842 1.443662 0.000000 19 O 3.107253 1.447092 2.444842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368156 0.7425648 0.6797791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1969505480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.769248401454E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-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 0.000588950 -0.000166444 -0.003630671 2 6 -0.000792965 0.000572739 -0.000733960 3 6 -0.002999247 0.000300753 0.007185613 4 6 -0.002998939 -0.000301093 0.007185543 5 6 -0.000792495 -0.000572867 -0.000733894 6 6 0.000589172 0.000166606 -0.003630552 7 1 0.000139660 -0.000004834 -0.000493107 8 1 0.000042490 0.000045335 -0.000245675 9 1 0.000042549 -0.000045348 -0.000245665 10 1 0.000139688 0.000004868 -0.000493084 11 6 -0.003582734 -0.001656606 0.009852259 12 6 -0.003583303 0.001656098 0.009852399 13 1 -0.000363789 -0.000197546 0.001851636 14 1 0.000072401 0.001348427 0.000807047 15 1 0.000072435 -0.001348504 0.000807055 16 1 -0.000363750 0.000197539 0.001851675 17 16 0.005791647 0.000000860 -0.014642866 18 8 0.003195373 0.000000671 -0.006157655 19 8 0.004802858 -0.000000655 -0.008386100 ------------------------------------------------------------------- Cartesian Forces: Max 0.014642866 RMS 0.003697128 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 = 0.003448178 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 = 4.88389 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.911792 0.698408 0.397583 2 6 0 1.819344 1.413181 -0.117201 3 6 0 0.702984 0.711778 -0.566297 4 6 0 0.702979 -0.711782 -0.566291 5 6 0 1.819330 -1.413194 -0.117190 6 6 0 2.911786 -0.698429 0.397589 7 1 0 3.757084 1.241812 0.818572 8 1 0 1.823769 2.501163 -0.109263 9 1 0 1.823743 -2.501176 -0.109244 10 1 0 3.757072 -1.241837 0.818581 11 6 0 -0.676369 -1.264259 -0.737793 12 6 0 -0.676362 1.264260 -0.737805 13 1 0 -0.790484 2.296426 -0.377814 14 1 0 -0.991219 1.305021 -1.797647 15 1 0 -0.991230 -1.305025 -1.797635 16 1 0 -0.790497 -2.296423 -0.377798 17 16 0 -1.622042 0.000006 0.169361 18 8 0 -3.014401 -0.000011 -0.209762 19 8 0 -1.360957 0.000029 1.592028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403334 0.000000 3 C 2.409995 1.392807 0.000000 4 C 2.792230 2.442012 1.423561 0.000000 5 C 2.432556 2.826375 2.442014 1.392807 0.000000 6 C 1.396837 2.432557 2.792233 2.409994 1.403334 7 H 1.089512 2.158675 3.395044 3.880971 3.417542 8 H 2.165782 1.088020 2.160310 3.433375 3.914368 9 H 3.417318 3.914368 3.433376 2.160309 1.088020 10 H 2.157844 3.417544 3.880973 3.395043 2.158674 11 C 4.244531 3.712466 2.415936 1.495742 2.576014 12 C 3.805804 2.576019 1.495743 2.415935 3.712466 13 H 4.106306 2.767533 2.185654 3.363818 4.543164 14 H 4.518907 3.276410 2.176807 2.907583 4.255799 15 H 4.905742 4.255799 2.907585 2.176806 3.276407 16 H 4.824642 4.543164 3.363821 2.185654 2.767527 17 S 4.592984 3.731262 2.540386 2.540383 3.731258 18 O 5.998035 5.036940 3.801673 3.801663 5.036925 19 O 4.491194 3.877213 3.069985 3.069992 3.877222 6 7 8 9 10 6 C 0.000000 7 H 2.157844 0.000000 8 H 3.417319 2.486876 0.000000 9 H 2.165782 4.313769 5.002339 0.000000 10 H 1.089512 2.483649 4.313770 2.486876 0.000000 11 C 3.805800 5.325239 4.563348 2.859301 4.698745 12 C 4.244534 4.698750 2.859309 4.563346 5.325242 13 H 4.824646 4.819121 2.635973 5.470220 5.884806 14 H 4.905744 5.421714 3.493645 5.026118 5.989776 15 H 4.518904 5.989775 5.026120 3.493639 5.421711 16 H 4.106301 5.884802 5.470222 2.635962 4.819114 17 S 4.592983 5.558647 4.266970 4.266962 5.558644 18 O 5.998029 6.960791 5.447372 5.447345 6.960781 19 O 4.491198 5.323026 4.392328 4.392342 5.323033 11 12 13 14 15 11 C 0.000000 12 C 2.528519 0.000000 13 H 3.580654 1.099083 0.000000 14 H 2.797074 1.106373 1.743303 0.000000 15 H 1.106374 2.797071 3.876421 2.610046 0.000000 16 H 1.099083 3.580656 4.592849 3.876424 1.743302 17 S 1.820876 1.820879 2.502886 2.443384 2.443379 18 O 2.709895 2.709915 3.201199 2.884052 2.884029 19 O 2.737727 2.737713 3.078824 3.650974 3.650983 16 17 18 19 16 H 0.000000 17 S 2.502885 0.000000 18 O 3.201170 1.443052 0.000000 19 O 3.078852 1.446425 2.445469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489324 0.7448850 0.6800151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4480315942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.786675040064E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=9.88D-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=6.13D-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 0.000773383 -0.000103073 -0.003575152 2 6 -0.000613512 0.000438959 -0.000354006 3 6 -0.002540635 0.000234849 0.006340337 4 6 -0.002540392 -0.000235159 0.006340302 5 6 -0.000613077 -0.000439059 -0.000353956 6 6 0.000773592 0.000103246 -0.003575057 7 1 0.000176361 -0.000010796 -0.000526604 8 1 0.000035238 0.000032927 -0.000197666 9 1 0.000035295 -0.000032937 -0.000197658 10 1 0.000176388 0.000010832 -0.000526584 11 6 -0.002098932 -0.002681601 0.007930744 12 6 -0.002099269 0.002681255 0.007930719 13 1 -0.000167234 -0.000112072 0.001570665 14 1 0.000111900 0.001250943 0.000712217 15 1 0.000111922 -0.001251001 0.000712237 16 1 -0.000167212 0.000112074 0.001570708 17 16 0.002445451 0.000000531 -0.010902454 18 8 0.002009524 0.000000671 -0.006446997 19 8 0.004191208 -0.000000591 -0.006451795 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902454 RMS 0.002991493 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004195038 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 = 5.12772 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913402 0.698240 0.391283 2 6 0 1.818437 1.413865 -0.117548 3 6 0 0.698881 0.712110 -0.555755 4 6 0 0.698876 -0.712114 -0.555749 5 6 0 1.818424 -1.413878 -0.117537 6 6 0 2.913396 -0.698261 0.391289 7 1 0 3.761258 1.241596 0.807223 8 1 0 1.824466 2.501831 -0.112823 9 1 0 1.824441 -2.501844 -0.112804 10 1 0 3.761247 -1.241621 0.807233 11 6 0 -0.679186 -1.269263 -0.724887 12 6 0 -0.679179 1.269264 -0.724899 13 1 0 -0.792674 2.295884 -0.346747 14 1 0 -0.988989 1.330155 -1.785147 15 1 0 -0.989000 -1.330159 -1.785134 16 1 0 -0.792687 -2.295881 -0.346729 17 16 0 -1.621217 0.000006 0.163059 18 8 0 -3.012347 -0.000010 -0.218441 19 8 0 -1.355951 0.000028 1.584483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403558 0.000000 3 C 2.408563 1.392082 0.000000 4 C 2.791075 2.442381 1.424224 0.000000 5 C 2.432883 2.827743 2.442383 1.392082 0.000000 6 C 1.396501 2.432884 2.791077 2.408562 1.403558 7 H 1.089542 2.158571 3.393555 3.879802 3.417796 8 H 2.166298 1.087993 2.160146 3.434033 3.915717 9 H 3.417672 3.915717 3.434034 2.160146 1.087993 10 H 2.157526 3.417797 3.879804 3.393554 2.158571 11 C 4.245420 3.715664 2.419403 1.496020 2.574460 12 C 3.805072 2.574465 1.496021 2.419402 3.715665 13 H 4.102701 2.765573 2.185581 3.363995 4.542324 14 H 4.512740 3.266426 2.177680 2.920817 4.265233 15 H 4.907131 4.265233 2.920818 2.177680 3.266423 16 H 4.821257 4.542324 3.363996 2.185581 2.765567 17 S 4.593734 3.729472 2.531134 2.531132 3.729468 18 O 5.997818 5.034451 3.793957 3.793949 5.034437 19 O 4.487605 3.869442 3.051231 3.051238 3.869452 6 7 8 9 10 6 C 0.000000 7 H 2.157525 0.000000 8 H 3.417672 2.487135 0.000000 9 H 2.166298 4.314053 5.003675 0.000000 10 H 1.089542 2.483217 4.314053 2.487136 0.000000 11 C 3.805067 5.326286 4.567718 2.856930 4.697403 12 C 4.245424 4.697408 2.856938 4.567716 5.326289 13 H 4.821261 4.814714 2.635632 5.470121 5.880800 14 H 4.907133 5.412308 3.476352 5.039478 5.991594 15 H 4.512738 5.991593 5.039480 3.476346 5.412305 16 H 4.102695 5.880796 5.470122 2.635622 4.814707 17 S 4.593733 5.561253 4.267079 4.267073 5.561251 18 O 5.997813 6.962421 5.446570 5.446545 6.962412 19 O 4.487610 5.322729 4.388042 4.388056 5.322736 11 12 13 14 15 11 C 0.000000 12 C 2.538527 0.000000 13 H 3.586941 1.099923 0.000000 14 H 2.824376 1.106262 1.743608 0.000000 15 H 1.106262 2.824374 3.905854 2.660314 0.000000 16 H 1.099923 3.586942 4.591765 3.905856 1.743607 17 S 1.812985 1.812987 2.493480 2.442236 2.442231 18 O 2.703910 2.703929 3.196020 2.884075 2.884053 19 O 2.720717 2.720703 3.052521 3.641196 3.641205 16 17 18 19 16 H 0.000000 17 S 2.493480 0.000000 18 O 3.195993 1.442493 0.000000 19 O 3.052547 1.445964 2.448302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591254 0.7468129 0.6798695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6396001089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.801402449032E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.56D-06 Max=2.37D-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 0.001010892 -0.000064553 -0.003473332 2 6 -0.000409593 0.000307663 -0.000059213 3 6 -0.002044028 0.000176342 0.005487384 4 6 -0.002043849 -0.000176615 0.005487389 5 6 -0.000409212 -0.000307732 -0.000059172 6 6 0.001011077 0.000064734 -0.003473261 7 1 0.000203852 -0.000012940 -0.000540077 8 1 0.000027843 0.000021709 -0.000138417 9 1 0.000027895 -0.000021716 -0.000138410 10 1 0.000203878 0.000012974 -0.000540062 11 6 -0.001181946 -0.002928605 0.006502083 12 6 -0.001182117 0.002928366 0.006501947 13 1 -0.000049001 -0.000075173 0.001313252 14 1 0.000136820 0.001106897 0.000629064 15 1 0.000136831 -0.001106943 0.000629091 16 1 -0.000048989 0.000075180 0.001313296 17 16 0.000221822 0.000000292 -0.008122159 18 8 0.001134449 0.000000661 -0.006446413 19 8 0.003253374 -0.000000543 -0.004872989 ------------------------------------------------------------------- Cartesian Forces: Max 0.008122159 RMS 0.002479728 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 = 0.005016370 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 = 5.37169 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915803 0.698104 0.384136 2 6 0 1.817809 1.414413 -0.117435 3 6 0 0.695096 0.712388 -0.545119 4 6 0 0.695091 -0.712393 -0.545113 5 6 0 1.817797 -1.414426 -0.117424 6 6 0 2.915797 -0.698124 0.384142 7 1 0 3.766785 1.241357 0.793837 8 1 0 1.825117 2.502357 -0.115491 9 1 0 1.825093 -2.502370 -0.115472 10 1 0 3.766774 -1.241381 0.793847 11 6 0 -0.681012 -1.275076 -0.712338 12 6 0 -0.681005 1.275077 -0.712351 13 1 0 -0.793142 2.295854 -0.316249 14 1 0 -0.985987 1.355701 -1.772422 15 1 0 -0.985997 -1.355707 -1.772408 16 1 0 -0.793154 -2.295850 -0.316230 17 16 0 -1.621629 0.000006 0.157541 18 8 0 -3.011068 -0.000009 -0.228428 19 8 0 -1.351746 0.000027 1.577841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403660 0.000000 3 C 2.407335 1.391488 0.000000 4 C 2.790084 2.442685 1.424781 0.000000 5 C 2.433098 2.828839 2.442687 1.391487 0.000000 6 C 1.396228 2.433099 2.790087 2.407334 1.403660 7 H 1.089564 2.158442 3.392328 3.878819 3.417914 8 H 2.166692 1.087970 2.159980 3.434553 3.916790 9 H 3.417937 3.916790 3.434554 2.159980 1.087970 10 H 2.157225 3.417915 3.878821 3.392327 2.158442 11 C 4.246502 3.719055 2.423148 1.496073 2.572429 12 C 3.804236 2.572433 1.496075 2.423148 3.719056 13 H 4.098733 2.762884 2.185085 3.364040 4.541223 14 H 4.506345 3.256333 2.178569 2.934165 4.274790 15 H 4.908449 4.274790 2.934166 2.178569 3.256330 16 H 4.817742 4.541222 3.364041 2.185085 2.762879 17 S 4.596409 3.729061 2.523575 2.523574 3.729058 18 O 5.999200 5.032988 3.787275 3.787268 5.032975 19 O 4.486003 3.862710 3.033806 3.033813 3.862720 6 7 8 9 10 6 C 0.000000 7 H 2.157225 0.000000 8 H 3.417938 2.487383 0.000000 9 H 2.166692 4.314221 5.004727 0.000000 10 H 1.089564 2.482739 4.314222 2.487384 0.000000 11 C 3.804232 5.327654 4.572298 2.853606 4.696013 12 C 4.246505 4.696017 2.853613 4.572297 5.327658 13 H 4.817746 4.810113 2.634051 5.469773 5.876834 14 H 4.908451 5.402555 3.458691 5.052957 5.993273 15 H 4.506343 5.993271 5.052959 3.458685 5.402553 16 H 4.098728 5.876830 5.469774 2.634042 4.810107 17 S 4.596408 5.566043 4.268063 4.268058 5.566042 18 O 5.999195 6.966011 5.446400 5.446378 6.966003 19 O 4.486007 5.324934 4.384231 4.384246 5.324941 11 12 13 14 15 11 C 0.000000 12 C 2.550152 0.000000 13 H 3.594579 1.100662 0.000000 14 H 2.852679 1.106013 1.743994 0.000000 15 H 1.106014 2.852676 3.935923 2.711408 0.000000 16 H 1.100662 3.594580 4.591704 3.935925 1.743993 17 S 1.807563 1.807565 2.486320 2.442685 2.442681 18 O 2.699838 2.699855 3.193415 2.884930 2.884910 19 O 2.705678 2.705665 3.028272 3.632615 3.632624 16 17 18 19 16 H 0.000000 17 S 2.486320 0.000000 18 O 3.193389 1.442052 0.000000 19 O 3.028297 1.445713 2.452744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680477 0.7482646 0.6793460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7788317637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.813962701369E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-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= 44 RMS=9.63D-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 0.001254929 -0.000041523 -0.003347496 2 6 -0.000197010 0.000192866 0.000147783 3 6 -0.001565743 0.000130322 0.004698000 4 6 -0.001565615 -0.000130560 0.004698037 5 6 -0.000196695 -0.000192905 0.000147820 6 6 0.001255088 0.000041706 -0.003347449 7 1 0.000221227 -0.000012712 -0.000536894 8 1 0.000022535 0.000012936 -0.000078680 9 1 0.000022582 -0.000012940 -0.000078675 10 1 0.000221250 0.000012744 -0.000536883 11 6 -0.000656598 -0.002692913 0.005438570 12 6 -0.000656666 0.002692723 0.005438374 13 1 0.000008298 -0.000066987 0.001087686 14 1 0.000144669 0.000937866 0.000556331 15 1 0.000144674 -0.000937904 0.000556361 16 1 0.000008302 0.000066995 0.001087729 17 16 -0.001120910 0.000000149 -0.006084402 18 8 0.000558870 0.000000641 -0.006221305 19 8 0.002096813 -0.000000506 -0.003624908 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221305 RMS 0.002092897 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 = 0.005770389 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 = 5.61574 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919169 0.697988 0.376117 2 6 0 1.817583 1.414807 -0.116903 3 6 0 0.691787 0.712617 -0.534512 4 6 0 0.691782 -0.712622 -0.534506 5 6 0 1.817571 -1.414820 -0.116892 6 6 0 2.919163 -0.698007 0.376123 7 1 0 3.773701 1.241143 0.778534 8 1 0 1.825765 2.502732 -0.116983 9 1 0 1.825743 -2.502745 -0.116964 10 1 0 3.773691 -1.241166 0.778544 11 6 0 -0.682164 -1.280980 -0.699990 12 6 0 -0.682158 1.280980 -0.700003 13 1 0 -0.792616 2.295819 -0.286725 14 1 0 -0.982420 1.380550 -1.759498 15 1 0 -0.982430 -1.380556 -1.759484 16 1 0 -0.792628 -2.295815 -0.286705 17 16 0 -1.623043 0.000006 0.152720 18 8 0 -3.010403 -0.000008 -0.239526 19 8 0 -1.349071 0.000027 1.572135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403706 0.000000 3 C 2.406385 1.391002 0.000000 4 C 2.789320 2.442903 1.425239 0.000000 5 C 2.433214 2.829627 2.442905 1.391001 0.000000 6 C 1.395994 2.433215 2.789323 2.406384 1.403705 7 H 1.089579 2.158325 3.391405 3.878079 3.417948 8 H 2.166975 1.087956 2.159803 3.434930 3.917560 9 H 3.418099 3.917560 3.434931 2.159802 1.087956 10 H 2.156959 3.417949 3.878082 3.391404 2.158325 11 C 4.247813 3.722364 2.426840 1.496043 2.570330 12 C 3.803612 2.570334 1.496044 2.426840 3.722365 13 H 4.095091 2.760101 2.184349 3.363860 4.539908 14 H 4.499904 3.246430 2.179379 2.947020 4.283947 15 H 4.909543 4.283947 2.947021 2.179379 3.246427 16 H 4.814522 4.539907 3.363861 2.184349 2.760096 17 S 4.600953 3.729914 2.517645 2.517644 3.729913 18 O 6.002169 5.032513 3.781674 3.781667 5.032502 19 O 4.487257 3.857739 3.018418 3.018424 3.857749 6 7 8 9 10 6 C 0.000000 7 H 2.156959 0.000000 8 H 3.418099 2.487572 0.000000 9 H 2.166975 4.314297 5.005477 0.000000 10 H 1.089579 2.482309 4.314297 2.487573 0.000000 11 C 3.803608 5.329341 4.576689 2.849952 4.694922 12 C 4.247817 4.694927 2.849958 4.576688 5.329344 13 H 4.814526 4.806076 2.632022 5.469080 5.873348 14 H 4.909544 5.392748 3.441373 5.065933 5.994635 15 H 4.499902 5.994633 5.065934 3.441368 5.392745 16 H 4.095086 5.873344 5.469081 2.632014 4.806070 17 S 4.600952 5.572872 4.269736 4.269732 5.572872 18 O 6.002165 6.971440 5.446764 5.446744 6.971433 19 O 4.487262 5.330381 4.381351 4.381365 5.330388 11 12 13 14 15 11 C 0.000000 12 C 2.561960 0.000000 13 H 3.602288 1.101316 0.000000 14 H 2.880356 1.105714 1.744364 0.000000 15 H 1.105714 2.880354 3.964945 2.761106 0.000000 16 H 1.101316 3.602289 4.591635 3.964947 1.744363 17 S 1.803688 1.803689 2.480620 2.443947 2.443944 18 O 2.696963 2.696979 3.192433 2.885996 2.885977 19 O 2.692265 2.692253 3.005939 3.624922 3.624930 16 17 18 19 16 H 0.000000 17 S 2.480621 0.000000 18 O 3.192410 1.441744 0.000000 19 O 3.005961 1.445614 2.458077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763037 0.7491857 0.6784563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8737018721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.824726664152E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=7.43D-06 Max=8.78D-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=1.64D-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 0.001466001 -0.000027397 -0.003212826 2 6 0.000007826 0.000101501 0.000275161 3 6 -0.001139401 0.000096853 0.004013004 4 6 -0.001139320 -0.000097055 0.004013068 5 6 0.000008084 -0.000101516 0.000275196 6 6 0.001466130 0.000027575 -0.003212803 7 1 0.000229411 -0.000011544 -0.000522767 8 1 0.000020869 0.000006601 -0.000027918 9 1 0.000020910 -0.000006602 -0.000027911 10 1 0.000229431 0.000011571 -0.000522763 11 6 -0.000354814 -0.002247787 0.004611596 12 6 -0.000354828 0.002247618 0.004611384 13 1 0.000029477 -0.000069487 0.000893929 14 1 0.000141020 0.000766579 0.000489938 15 1 0.000141022 -0.000766614 0.000489967 16 1 0.000029479 0.000069493 0.000893968 17 16 -0.001865082 0.000000059 -0.004559104 18 8 0.000217723 0.000000615 -0.005857021 19 8 0.000846061 -0.000000465 -0.002624097 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857021 RMS 0.001791823 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 = 0.006346479 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 = 5.85977 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923586 0.697882 0.367220 2 6 0 1.817864 1.415050 -0.116032 3 6 0 0.689063 0.712802 -0.524002 4 6 0 0.689059 -0.712808 -0.523996 5 6 0 1.817853 -1.415063 -0.116021 6 6 0 2.923581 -0.697901 0.367226 7 1 0 3.781969 1.240980 0.761461 8 1 0 1.826512 2.502965 -0.117245 9 1 0 1.826492 -2.502979 -0.117225 10 1 0 3.781960 -1.241003 0.761472 11 6 0 -0.682827 -1.286493 -0.687810 12 6 0 -0.682821 1.286493 -0.687824 13 1 0 -0.791612 2.295498 -0.258593 14 1 0 -0.978455 1.403797 -1.746500 15 1 0 -0.978465 -1.403804 -1.746485 16 1 0 -0.791624 -2.295494 -0.258571 17 16 0 -1.625247 0.000006 0.148559 18 8 0 -3.010175 -0.000007 -0.251524 19 8 0 -1.348623 0.000026 1.567451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403739 0.000000 3 C 2.405741 1.390605 0.000000 4 C 2.788803 2.443034 1.425610 0.000000 5 C 2.433250 2.830112 2.443036 1.390605 0.000000 6 C 1.395783 2.433251 2.788806 2.405740 1.403739 7 H 1.089589 2.158241 3.390790 3.877600 3.417937 8 H 2.167165 1.087951 2.159613 3.435178 3.918038 9 H 3.418159 3.918038 3.435179 2.159613 1.087951 10 H 2.156737 3.417938 3.877603 3.390789 2.158241 11 C 4.249359 3.725415 2.430246 1.496002 2.568438 12 C 3.803386 2.568442 1.496003 2.430246 3.725417 13 H 4.092275 2.757694 2.183522 3.363440 4.538491 14 H 4.493557 3.236966 2.180044 2.958908 4.292292 15 H 4.910279 4.292292 2.958908 2.180044 3.236964 16 H 4.811934 4.538489 3.363441 2.183522 2.757690 17 S 4.607247 3.731939 2.513255 2.513254 3.731938 18 O 6.006614 5.032961 3.777129 3.777123 5.032951 19 O 4.492141 3.855262 3.005726 3.005733 3.855272 6 7 8 9 10 6 C 0.000000 7 H 2.156737 0.000000 8 H 3.418160 2.487678 0.000000 9 H 2.167165 4.314303 5.005944 0.000000 10 H 1.089589 2.481983 4.314303 2.487679 0.000000 11 C 3.803383 5.331315 4.580647 2.846416 4.694338 12 C 4.249362 4.694342 2.846422 4.580647 5.331318 13 H 4.811938 4.803141 2.630132 5.468074 5.870684 14 H 4.910280 5.383124 3.424980 5.077909 5.995534 15 H 4.493555 5.995533 5.077910 3.424975 5.383121 16 H 4.092270 5.870680 5.468074 2.630126 4.803136 17 S 4.607247 5.581546 4.272014 4.272011 5.581546 18 O 6.006610 6.978496 5.447609 5.447591 6.978490 19 O 4.492145 5.339716 4.379999 4.380014 5.339722 11 12 13 14 15 11 C 0.000000 12 C 2.572986 0.000000 13 H 3.609255 1.101892 0.000000 14 H 2.906180 1.105421 1.744681 0.000000 15 H 1.105421 2.906178 3.991688 2.807601 0.000000 16 H 1.101892 3.609256 4.590993 3.991690 1.744680 17 S 1.800763 1.800764 2.475885 2.445448 2.445445 18 O 2.694798 2.694813 3.192400 2.886781 2.886763 19 O 2.680413 2.680402 2.985614 3.617993 3.618000 16 17 18 19 16 H 0.000000 17 S 2.475885 0.000000 18 O 3.192378 1.441558 0.000000 19 O 2.985635 1.445606 2.463620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842268 0.7495382 0.6772148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9289418233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.834022030041E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620172 -0.000017921 -0.003077077 2 6 0.000192299 0.000035220 0.000335336 3 6 -0.000780502 0.000072833 0.003447086 4 6 -0.000780452 -0.000073004 0.003447159 5 6 0.000192506 -0.000035220 0.000335378 6 6 0.001620280 0.000018087 -0.003077074 7 1 0.000230070 -0.000010384 -0.000502873 8 1 0.000023108 0.000002154 0.000008443 9 1 0.000023142 -0.000002153 0.000008450 10 1 0.000230088 0.000010408 -0.000502873 11 6 -0.000165254 -0.001769667 0.003943496 12 6 -0.000165244 0.001769507 0.003943290 13 1 0.000033871 -0.000071381 0.000730622 14 1 0.000132129 0.000609780 0.000427304 15 1 0.000132130 -0.000609813 0.000427334 16 1 0.000033873 0.000071388 0.000730659 17 16 -0.002233116 0.000000016 -0.003385850 18 8 0.000040581 0.000000574 -0.005433259 19 8 -0.000379679 -0.000000426 -0.001805552 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433259 RMS 0.001562249 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 = 0.006618323 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 = 6.10375 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.929016 0.697785 0.357519 2 6 0 1.818721 1.415161 -0.114943 3 6 0 0.686993 0.712948 -0.513661 4 6 0 0.686988 -0.712954 -0.513654 5 6 0 1.818710 -1.415174 -0.114931 6 6 0 2.929011 -0.697803 0.357525 7 1 0 3.791431 1.240877 0.742882 8 1 0 1.827494 2.503080 -0.116457 9 1 0 1.827474 -2.503093 -0.116437 10 1 0 3.791422 -1.240898 0.742892 11 6 0 -0.683079 -1.291336 -0.675894 12 6 0 -0.683072 1.291335 -0.675908 13 1 0 -0.790414 2.294819 -0.232330 14 1 0 -0.974206 1.424747 -1.733663 15 1 0 -0.974216 -1.424756 -1.733647 16 1 0 -0.790427 -2.294815 -0.232307 17 16 0 -1.628050 0.000006 0.145071 18 8 0 -3.010211 -0.000005 -0.264168 19 8 0 -1.350939 0.000025 1.563904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403782 0.000000 3 C 2.405380 1.390283 0.000000 4 C 2.788515 2.443085 1.425902 0.000000 5 C 2.433225 2.830336 2.443087 1.390283 0.000000 6 C 1.395588 2.433226 2.788517 2.405379 1.403782 7 H 1.089593 2.158199 3.390449 3.877358 3.417906 8 H 2.167278 1.087955 2.159418 3.435316 3.918264 9 H 3.418135 3.918264 3.435317 2.159418 1.087955 10 H 2.156560 3.417907 3.877360 3.390449 2.158199 11 C 4.251090 3.728108 2.433221 1.495971 2.566897 12 C 3.803610 2.566901 1.495972 2.433222 3.728110 13 H 4.090550 2.755932 2.182703 3.362820 4.537110 14 H 4.487388 3.228124 2.180515 2.969470 4.299515 15 H 4.910537 4.299515 2.969471 2.180515 3.228122 16 H 4.810177 4.537108 3.362821 2.182703 2.755928 17 S 4.615071 3.735036 2.510306 2.510306 3.735036 18 O 6.012305 5.034237 3.773574 3.773569 5.034228 19 O 4.501138 3.855889 2.996281 2.996287 3.855898 6 7 8 9 10 6 C 0.000000 7 H 2.156559 0.000000 8 H 3.418135 2.487703 0.000000 9 H 2.167278 4.314263 5.006173 0.000000 10 H 1.089593 2.481775 4.314263 2.487704 0.000000 11 C 3.803607 5.333504 4.584052 2.843277 4.694321 12 C 4.251093 4.694325 2.843282 4.584052 5.333507 13 H 4.810181 4.801577 2.628734 5.466876 5.869036 14 H 4.910538 5.373861 3.409938 5.088493 5.995849 15 H 4.487387 5.995847 5.088495 3.409934 5.373859 16 H 4.090546 5.869031 5.466875 2.628728 4.801572 17 S 4.615071 5.591772 4.274875 4.274873 5.591772 18 O 6.012302 6.986864 5.448912 5.448896 6.986858 19 O 4.501143 5.353294 4.380791 4.380805 5.353300 11 12 13 14 15 11 C 0.000000 12 C 2.582671 0.000000 13 H 3.615076 1.102390 0.000000 14 H 2.929289 1.105171 1.744937 0.000000 15 H 1.105172 2.929288 4.015342 2.849503 0.000000 16 H 1.102390 3.615077 4.589634 4.015344 1.744936 17 S 1.798477 1.798477 2.471888 2.446843 2.446840 18 O 2.693064 2.693077 3.192918 2.886980 2.886963 19 O 2.670270 2.670260 2.967613 3.611885 3.611892 16 17 18 19 16 H 0.000000 17 S 2.471888 0.000000 18 O 3.192899 1.441473 0.000000 19 O 2.967632 1.445641 2.468812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918823 0.7493135 0.6756520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470249632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.842174915639E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=6.61D-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 0.001710738 -0.000010789 -0.002943766 2 6 0.000348330 -0.000008083 0.000342754 3 6 -0.000492611 0.000054918 0.002996788 4 6 -0.000492582 -0.000055062 0.002996864 5 6 0.000348494 0.000008096 0.000342801 6 6 0.001710826 0.000010937 -0.002943768 7 1 0.000225170 -0.000009575 -0.000480567 8 1 0.000028290 -0.000000915 0.000029592 9 1 0.000028319 0.000000916 0.000029600 10 1 0.000225184 0.000009597 -0.000480569 11 6 -0.000031714 -0.001345553 0.003402374 12 6 -0.000031691 0.001345405 0.003402184 13 1 0.000032378 -0.000068471 0.000597369 14 1 0.000121886 0.000477016 0.000368881 15 1 0.000121887 -0.000477048 0.000368909 16 1 0.000032380 0.000068477 0.000597403 17 16 -0.002376342 -0.000000008 -0.002472451 18 8 -0.000028947 0.000000526 -0.005013386 19 8 -0.001479996 -0.000000385 -0.001141014 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013386 RMS 0.001397532 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 = 0.006472002 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 = 6.34769 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.935284 0.697696 0.347192 2 6 0 1.820164 1.415174 -0.113780 3 6 0 0.685587 0.713056 -0.503575 4 6 0 0.685583 -0.713064 -0.503569 5 6 0 1.820154 -1.415187 -0.113769 6 6 0 2.935279 -0.697714 0.347198 7 1 0 3.801790 1.240825 0.723213 8 1 0 1.828825 2.503104 -0.114970 9 1 0 1.828806 -2.503118 -0.114949 10 1 0 3.801782 -1.240846 0.723223 11 6 0 -0.682952 -1.295391 -0.664381 12 6 0 -0.682945 1.295390 -0.664397 13 1 0 -0.789149 2.293839 -0.208316 14 1 0 -0.969766 1.443000 -1.721247 15 1 0 -0.969777 -1.443010 -1.721230 16 1 0 -0.789162 -2.293835 -0.208291 17 16 0 -1.631262 0.000006 0.142269 18 8 0 -3.010351 -0.000004 -0.277173 19 8 0 -1.356222 0.000024 1.561554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403838 0.000000 3 C 2.405240 1.390027 0.000000 4 C 2.788403 2.443073 1.426120 0.000000 5 C 2.433161 2.830361 2.443074 1.390026 0.000000 6 C 1.395410 2.433162 2.788405 2.405239 1.403838 7 H 1.089594 2.158193 3.390320 3.877296 3.417868 8 H 2.167336 1.087966 2.159231 3.435367 3.918301 9 H 3.418051 3.918301 3.435368 2.159231 1.087966 10 H 2.156424 3.417869 3.877298 3.390320 2.158193 11 C 4.252918 3.730404 2.435697 1.495946 2.565749 12 C 3.804225 2.565752 1.495947 2.435697 3.730405 13 H 4.089946 2.754905 2.181948 3.362063 4.535887 14 H 4.481444 3.220005 2.180765 2.978512 4.305447 15 H 4.910244 4.305447 2.978512 2.180765 3.220003 16 H 4.809294 4.535885 3.362063 2.181948 2.754902 17 S 4.624079 3.739064 2.508654 2.508654 3.739064 18 O 6.018903 5.036199 3.770898 3.770893 5.036192 19 O 4.514249 3.859899 2.990344 2.990350 3.859908 6 7 8 9 10 6 C 0.000000 7 H 2.156424 0.000000 8 H 3.418052 2.487668 0.000000 9 H 2.167336 4.314196 5.006222 0.000000 10 H 1.089594 2.481672 4.314197 2.487668 0.000000 11 C 3.804223 5.335797 4.586878 2.840671 4.694812 12 C 4.252921 4.694815 2.840674 4.586878 5.335800 13 H 4.809298 4.801386 2.627983 5.465638 5.868425 14 H 4.910245 5.365073 3.396478 5.097455 5.995510 15 H 4.481442 5.995509 5.097456 3.396473 5.365071 16 H 4.089943 5.868421 5.465637 2.627978 4.801382 17 S 4.624079 5.603141 4.278302 4.278301 5.603141 18 O 6.018900 6.996120 5.450641 5.450628 6.996116 19 O 4.514253 5.370986 4.384138 4.384152 5.370993 11 12 13 14 15 11 C 0.000000 12 C 2.590781 0.000000 13 H 3.619647 1.102809 0.000000 14 H 2.949239 1.104983 1.745139 0.000000 15 H 1.104983 2.949238 4.035539 2.886010 0.000000 16 H 1.102809 3.619648 4.587673 4.035540 1.745138 17 S 1.796672 1.796673 2.468548 2.447958 2.447956 18 O 2.691606 2.691618 3.193774 2.886450 2.886436 19 O 2.661988 2.661979 2.952219 3.606704 3.606710 16 17 18 19 16 H 0.000000 17 S 2.468548 0.000000 18 O 3.193757 1.441464 0.000000 19 O 2.952236 1.445689 2.473270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991839 0.7485510 0.6738237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309368553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.849493883564E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-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=7.47D-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 0.001744820 -0.000005124 -0.002815026 2 6 0.000472076 -0.000033149 0.000313357 3 6 -0.000271725 0.000040937 0.002647199 4 6 -0.000271705 -0.000041056 0.002647269 5 6 0.000472205 0.000033164 0.000313412 6 6 0.001744891 0.000005254 -0.002815031 7 1 0.000216807 -0.000009044 -0.000457596 8 1 0.000034834 -0.000002907 0.000038184 9 1 0.000034857 0.000002909 0.000038193 10 1 0.000216818 0.000009062 -0.000457598 11 6 0.000067896 -0.001005339 0.002976486 12 6 0.000067921 0.001005204 0.002976319 13 1 0.000029794 -0.000061588 0.000493271 14 1 0.000112031 0.000371669 0.000317286 15 1 0.000112031 -0.000371697 0.000317311 16 1 0.000029795 0.000061593 0.000493301 17 16 -0.002392985 -0.000000018 -0.001766338 18 8 -0.000032085 0.000000472 -0.004638900 19 8 -0.002388276 -0.000000343 -0.000621100 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638900 RMS 0.001287394 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 = 0.005934838 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 = 6.59166 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942136 0.697618 0.336474 2 6 0 1.822140 1.415121 -0.112682 3 6 0 0.684794 0.713130 -0.493824 4 6 0 0.684790 -0.713138 -0.493817 5 6 0 1.822130 -1.415134 -0.112670 6 6 0 2.942131 -0.697635 0.336480 7 1 0 3.812680 1.240812 0.702944 8 1 0 1.830561 2.503068 -0.113177 9 1 0 1.830543 -2.503081 -0.113156 10 1 0 3.812672 -1.240832 0.702954 11 6 0 -0.682488 -1.298675 -0.653361 12 6 0 -0.682480 1.298674 -0.653377 13 1 0 -0.787858 2.292659 -0.186640 14 1 0 -0.965231 1.458538 -1.709417 15 1 0 -0.965242 -1.458549 -1.709399 16 1 0 -0.787870 -2.292656 -0.186614 17 16 0 -1.634713 0.000006 0.140124 18 8 0 -3.010465 -0.000003 -0.290294 19 8 0 -1.364288 0.000023 1.560337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403903 0.000000 3 C 2.405250 1.389826 0.000000 4 C 2.788409 2.443013 1.426268 0.000000 5 C 2.433077 2.830255 2.443015 1.389826 0.000000 6 C 1.395253 2.433078 2.788411 2.405249 1.403903 7 H 1.089590 2.158212 3.390335 3.877351 3.417830 8 H 2.167357 1.087980 2.159063 3.435354 3.918212 9 H 3.417935 3.918212 3.435355 2.159063 1.087980 10 H 2.156323 3.417831 3.877353 3.390334 2.158212 11 C 4.254745 3.732316 2.437678 1.495913 2.564960 12 C 3.805117 2.564963 1.495914 2.437678 3.732317 13 H 4.090313 2.754565 2.181279 3.361230 4.534892 14 H 4.475733 3.212613 2.180799 2.986039 4.310102 15 H 4.909404 4.310102 2.986039 2.180798 3.212611 16 H 4.809189 4.534890 3.361230 2.181279 2.754563 17 S 4.633871 3.743834 2.508097 2.508097 3.743834 18 O 6.026024 5.038669 3.768942 3.768938 5.038663 19 O 4.530979 3.867146 2.987782 2.987787 3.867155 6 7 8 9 10 6 C 0.000000 7 H 2.156323 0.000000 8 H 3.417936 2.487597 0.000000 9 H 2.167357 4.314119 5.006150 0.000000 10 H 1.089590 2.481645 4.314119 2.487598 0.000000 11 C 3.805115 5.338079 4.589168 2.838616 4.695678 12 C 4.254748 4.695681 2.838619 4.589169 5.338082 13 H 4.809193 4.802363 2.627886 5.464481 5.868715 14 H 4.909405 5.356801 3.384594 5.104785 5.994538 15 H 4.475732 5.994538 5.104787 3.384590 5.356800 16 H 4.090309 5.868711 5.464480 2.627882 4.802359 17 S 4.633872 5.615199 4.282243 4.282243 5.615199 18 O 6.026022 7.005815 5.452730 5.452719 7.005811 19 O 4.530983 5.392187 4.390097 4.390110 5.392193 11 12 13 14 15 11 C 0.000000 12 C 2.597349 0.000000 13 H 3.623067 1.103157 0.000000 14 H 2.966045 1.104864 1.745299 0.000000 15 H 1.104864 2.966044 4.052385 2.917087 0.000000 16 H 1.103157 3.623068 4.585315 4.052387 1.745299 17 S 1.795251 1.795252 2.465806 2.448739 2.448737 18 O 2.690325 2.690335 3.194844 2.885174 2.885161 19 O 2.655547 2.655539 2.939453 3.602472 3.602477 16 17 18 19 16 H 0.000000 17 S 2.465806 0.000000 18 O 3.194829 1.441510 0.000000 19 O 2.939467 1.445730 2.476839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060279 0.7473383 0.6718035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8856821640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.856234867683E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-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 0.001736519 -0.000000862 -0.002692672 2 6 0.000563630 -0.000045773 0.000262712 3 6 -0.000108858 0.000029896 0.002378177 4 6 -0.000108845 -0.000029994 0.002378240 5 6 0.000563733 0.000045790 0.000262771 6 6 0.001736575 0.000000971 -0.002692673 7 1 0.000206796 -0.000008586 -0.000434919 8 1 0.000041256 -0.000004031 0.000038325 9 1 0.000041275 0.000004033 0.000038334 10 1 0.000206805 0.000008601 -0.000434921 11 6 0.000141517 -0.000749379 0.002653832 12 6 0.000141539 0.000749261 0.002653689 13 1 0.000027781 -0.000053546 0.000415378 14 1 0.000103178 0.000292463 0.000275129 15 1 0.000103178 -0.000292487 0.000275150 16 1 0.000027782 0.000053551 0.000415405 17 16 -0.002344210 -0.000000020 -0.001229344 18 8 0.000002138 0.000000415 -0.004327720 19 8 -0.003081788 -0.000000301 -0.000234892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327720 RMS 0.001216480 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 = 0.005224926 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 = 6.83570 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949320 0.697551 0.325576 2 6 0 1.824553 1.415031 -0.111747 3 6 0 0.684517 0.713173 -0.484445 4 6 0 0.684513 -0.713181 -0.484438 5 6 0 1.824544 -1.415044 -0.111735 6 6 0 2.949315 -0.697568 0.325582 7 1 0 3.823765 1.240824 0.682499 8 1 0 1.832692 2.502995 -0.111398 9 1 0 1.832675 -2.503008 -0.111377 10 1 0 3.823757 -1.240844 0.682509 11 6 0 -0.681742 -1.301294 -0.642826 12 6 0 -0.681735 1.301292 -0.642842 13 1 0 -0.786541 2.291367 -0.167072 14 1 0 -0.960689 1.471680 -1.698187 15 1 0 -0.960700 -1.471693 -1.698169 16 1 0 -0.786554 -2.291363 -0.167045 17 16 0 -1.638274 0.000006 0.138560 18 8 0 -3.010458 -0.000002 -0.303373 19 8 0 -1.374687 0.000022 1.560081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403969 0.000000 3 C 2.405350 1.389672 0.000000 4 C 2.788482 2.442923 1.426354 0.000000 5 C 2.432985 2.830074 2.442924 1.389672 0.000000 6 C 1.395118 2.432986 2.788484 2.405349 1.403969 7 H 1.089585 2.158246 3.390435 3.877471 3.417796 8 H 2.167356 1.087995 2.158919 3.435296 3.918047 9 H 3.417806 3.918047 3.435297 2.158919 1.087995 10 H 2.156250 3.417796 3.877472 3.390435 2.158246 11 C 4.256500 3.733896 2.439226 1.495867 2.564462 12 C 3.806165 2.564464 1.495867 2.439227 3.733897 13 H 4.091407 2.754784 2.180696 3.360362 4.534127 14 H 4.470242 3.205866 2.180644 2.992239 4.313645 15 H 4.908096 4.313646 2.992240 2.180644 3.205864 16 H 4.809681 4.534125 3.360361 2.180696 2.754782 17 S 4.644088 3.749148 2.508406 2.508406 3.749149 18 O 6.033332 5.041464 3.767525 3.767522 5.041459 19 O 4.550558 3.877163 2.988142 2.988147 3.877171 6 7 8 9 10 6 C 0.000000 7 H 2.156250 0.000000 8 H 3.417807 2.487513 0.000000 9 H 2.167356 4.314042 5.006003 0.000000 10 H 1.089585 2.481668 4.314042 2.487514 0.000000 11 C 3.806163 5.340266 4.591014 2.837049 4.696775 12 C 4.256502 4.696777 2.837052 4.591014 5.340269 13 H 4.809684 4.804200 2.628358 5.463463 5.869681 14 H 4.908097 5.349015 3.374091 5.110675 5.993032 15 H 4.470241 5.993032 5.110677 3.374087 5.349014 16 H 4.091404 5.869677 5.463462 2.628355 4.804196 17 S 4.644089 5.627554 4.286611 4.286611 5.627555 18 O 6.033330 7.015568 5.455084 5.455075 7.015565 19 O 4.550562 5.416054 4.398408 4.398420 5.416060 11 12 13 14 15 11 C 0.000000 12 C 2.602585 0.000000 13 H 3.625539 1.103445 0.000000 14 H 2.980098 1.104808 1.745431 0.000000 15 H 1.104809 2.980097 4.066351 2.943373 0.000000 16 H 1.103445 3.625540 4.582730 4.066352 1.745430 17 S 1.794128 1.794129 2.463573 2.449201 2.449199 18 O 2.689146 2.689155 3.196052 2.883211 2.883200 19 O 2.650734 2.650727 2.929033 3.599095 3.599100 16 17 18 19 16 H 0.000000 17 S 2.463573 0.000000 18 O 3.196040 1.441594 0.000000 19 O 2.929046 1.445753 2.479557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123682 0.7457858 0.6696647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8176458204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000413 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) = -0.862580164838E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-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 0.001700075 0.000002263 -0.002578162 2 6 0.000626514 -0.000051119 0.000203685 3 6 0.000007327 0.000021202 0.002169498 4 6 0.000007335 -0.000021282 0.002169555 5 6 0.000626596 0.000051135 0.000203746 6 6 0.001700116 -0.000002172 -0.002578158 7 1 0.000196305 -0.000008087 -0.000413200 8 1 0.000046648 -0.000004539 0.000033803 9 1 0.000046663 0.000004541 0.000033812 10 1 0.000196312 0.000008099 -0.000413201 11 6 0.000193858 -0.000565176 0.002416784 12 6 0.000193878 0.000565077 0.002416665 13 1 0.000026674 -0.000046558 0.000359001 14 1 0.000095447 0.000235298 0.000243183 15 1 0.000095448 -0.000235319 0.000243201 16 1 0.000026676 0.000046562 0.000359023 17 16 -0.002265689 -0.000000021 -0.000828343 18 8 0.000055179 0.000000359 -0.004078751 19 8 -0.003575363 -0.000000261 0.000037859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078751 RMS 0.001169324 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 = 0.004584023 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 = 7.07984 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956641 0.697495 0.314645 2 6 0 1.827299 1.414920 -0.111024 3 6 0 0.684646 0.713189 -0.475430 4 6 0 0.684642 -0.713198 -0.475423 5 6 0 1.827290 -1.414933 -0.111011 6 6 0 2.956637 -0.697511 0.314651 7 1 0 3.834808 1.240851 0.662160 8 1 0 1.835165 2.502901 -0.109829 9 1 0 1.835149 -2.502914 -0.109808 10 1 0 3.834801 -1.240870 0.662170 11 6 0 -0.680778 -1.303388 -0.632692 12 6 0 -0.680771 1.303386 -0.632709 13 1 0 -0.785185 2.290011 -0.149191 14 1 0 -0.956206 1.482919 -1.687460 15 1 0 -0.956216 -1.482933 -1.687441 16 1 0 -0.785198 -2.290007 -0.149163 17 16 0 -1.641858 0.000006 0.137474 18 8 0 -3.010271 0.000000 -0.316346 19 8 0 -1.386892 0.000021 1.560569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404032 0.000000 3 C 2.405499 1.389559 0.000000 4 C 2.788591 2.442813 1.426387 0.000000 5 C 2.432893 2.829853 2.442814 1.389559 0.000000 6 C 1.395006 2.432893 2.788592 2.405499 1.404032 7 H 1.089578 2.158288 3.390584 3.877621 3.417764 8 H 2.167343 1.088010 2.158802 3.435207 3.917841 9 H 3.417677 3.917841 3.435208 2.158802 1.088010 10 H 2.156199 3.417764 3.877623 3.390584 2.158288 11 C 4.258145 3.735209 2.440430 1.495804 2.564176 12 C 3.807276 2.564178 1.495805 2.440430 3.735210 13 H 4.092984 2.755415 2.180184 3.359476 4.533552 14 H 4.464939 3.199636 2.180343 2.997389 4.316316 15 H 4.906431 4.316317 2.997390 2.180343 3.199634 16 H 4.810576 4.533550 3.359476 2.180184 2.755413 17 S 4.654468 3.754835 2.509363 2.509363 3.754835 18 O 6.040587 5.044427 3.766479 3.766476 5.044422 19 O 4.572207 3.889368 2.990848 2.990852 3.889376 6 7 8 9 10 6 C 0.000000 7 H 2.156199 0.000000 8 H 3.417677 2.487430 0.000000 9 H 2.167343 4.313971 5.005814 0.000000 10 H 1.089578 2.481721 4.313971 2.487431 0.000000 11 C 3.807274 5.342313 4.592515 2.835870 4.697981 12 C 4.258147 4.697983 2.835872 4.592515 5.342316 13 H 4.810579 4.806596 2.629279 5.462585 5.871090 14 H 4.906431 5.341641 3.364674 5.115419 5.991121 15 H 4.464938 5.991121 5.115421 3.364670 5.341639 16 H 4.092981 5.871087 5.462583 2.629276 4.806593 17 S 4.654469 5.639935 4.291309 4.291309 5.639936 18 O 6.040586 7.025119 5.457602 5.457594 7.025117 19 O 4.572211 5.441778 4.408661 4.408672 5.441784 11 12 13 14 15 11 C 0.000000 12 C 2.606775 0.000000 13 H 3.627285 1.103685 0.000000 14 H 2.991974 1.104806 1.745542 0.000000 15 H 1.104807 2.991973 4.078060 2.965852 0.000000 16 H 1.103685 3.627285 4.580019 4.078060 1.745542 17 S 1.793228 1.793229 2.461745 2.449395 2.449393 18 O 2.688017 2.688024 3.197359 2.880658 2.880648 19 O 2.647238 2.647232 2.920511 3.596411 3.596415 16 17 18 19 16 H 0.000000 17 S 2.461745 0.000000 18 O 3.197348 1.441702 0.000000 19 O 2.920522 1.445756 2.481566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182214 0.7439977 0.6674650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7331058006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.868643375074E-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=3.06D-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=1.56D-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 0.001646573 0.000004519 -0.002472157 2 6 0.000665875 -0.000052779 0.000144847 3 6 0.000088164 0.000014471 0.002004424 4 6 0.000088170 -0.000014536 0.002004472 5 6 0.000665938 0.000052792 0.000144910 6 6 0.001646605 -0.000004445 -0.002472146 7 1 0.000185867 -0.000007552 -0.000392894 8 1 0.000050666 -0.000004684 0.000027308 9 1 0.000050679 0.000004685 0.000027318 10 1 0.000185872 0.000007561 -0.000392894 11 6 0.000229416 -0.000436563 0.002245349 12 6 0.000229433 0.000436481 0.002245253 13 1 0.000026335 -0.000041431 0.000319073 14 1 0.000088713 0.000195205 0.000220298 15 1 0.000088714 -0.000195223 0.000220313 16 1 0.000026335 0.000041434 0.000319092 17 16 -0.002175850 -0.000000018 -0.000533090 18 8 0.000116275 0.000000307 -0.003880997 19 8 -0.003903781 -0.000000225 0.000221522 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903781 RMS 0.001134511 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 = 0.004117255 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 = 7.32404 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963971 0.697449 0.303761 2 6 0 1.830285 1.414798 -0.110526 3 6 0 0.685079 0.713184 -0.466745 4 6 0 0.685075 -0.713193 -0.466737 5 6 0 1.830277 -1.414811 -0.110513 6 6 0 2.963967 -0.697465 0.303767 7 1 0 3.845667 1.240887 0.642069 8 1 0 1.837912 2.502793 -0.108564 9 1 0 1.837897 -2.502806 -0.108542 10 1 0 3.845660 -1.240905 0.642079 11 6 0 -0.679651 -1.305097 -0.622849 12 6 0 -0.679644 1.305095 -0.622866 13 1 0 -0.783774 2.288613 -0.132537 14 1 0 -0.951822 1.492759 -1.677088 15 1 0 -0.951832 -1.492774 -1.677068 16 1 0 -0.783786 -2.288609 -0.132508 17 16 0 -1.645420 0.000006 0.136765 18 8 0 -3.009874 0.000000 -0.329209 19 8 0 -1.400435 0.000020 1.561598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404090 0.000000 3 C 2.405675 1.389479 0.000000 4 C 2.788717 2.442690 1.426376 0.000000 5 C 2.432802 2.829609 2.442691 1.389479 0.000000 6 C 1.394914 2.432803 2.788718 2.405675 1.404089 7 H 1.089571 2.158335 3.390760 3.877785 3.417734 8 H 2.167323 1.088024 2.158708 3.435096 3.917612 9 H 3.417553 3.917612 3.435097 2.158708 1.088024 10 H 2.156166 3.417735 3.877786 3.390760 2.158335 11 C 4.259668 3.736320 2.441376 1.495727 2.564032 12 C 3.808385 2.564034 1.495727 2.441376 3.736321 13 H 4.094845 2.756327 2.179725 3.358578 4.533111 14 H 4.459789 3.193793 2.179934 3.001767 4.318355 15 H 4.904515 4.318357 3.001768 2.179934 3.193791 16 H 4.811710 4.533109 3.358577 2.179725 2.756326 17 S 4.664847 3.760760 2.510792 2.510792 3.760761 18 O 6.047637 5.047437 3.765664 3.765662 5.047433 19 O 4.595280 3.903222 2.995354 2.995358 3.903230 6 7 8 9 10 6 C 0.000000 7 H 2.156166 0.000000 8 H 3.417553 2.487355 0.000000 9 H 2.167323 4.313907 5.005599 0.000000 10 H 1.089571 2.481792 4.313907 2.487356 0.000000 11 C 3.808384 5.344207 4.593761 2.834972 4.699213 12 C 4.259670 4.699215 2.834974 4.593762 5.344209 13 H 4.811713 4.809310 2.630530 5.461816 5.872750 14 H 4.904515 5.334588 3.356047 5.119317 5.988930 15 H 4.459788 5.988931 5.119319 3.356043 5.334586 16 H 4.094842 5.872746 5.461814 2.630528 4.809308 17 S 4.664848 5.652181 4.296246 4.296247 5.652182 18 O 6.047636 7.034318 5.460191 5.460185 7.034316 19 O 4.595284 5.468717 4.420431 4.420441 5.468722 11 12 13 14 15 11 C 0.000000 12 C 2.610192 0.000000 13 H 3.628498 1.103890 0.000000 14 H 3.002249 1.104845 1.745641 0.000000 15 H 1.104846 3.002248 4.088117 2.985532 0.000000 16 H 1.103890 3.628499 4.577222 4.088118 1.745640 17 S 1.792489 1.792490 2.460219 2.449378 2.449377 18 O 2.686903 2.686909 3.198742 2.877618 2.877609 19 O 2.644744 2.644738 2.913421 3.594247 3.594250 16 17 18 19 16 H 0.000000 17 S 2.460220 0.000000 18 O 3.198733 1.441828 0.000000 19 O 2.913430 1.445741 2.483032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236389 0.7420577 0.6652445 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6372843880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.874488906589E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=7.97D-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 0.001583545 0.000006175 -0.002374535 2 6 0.000686992 -0.000052793 0.000090868 3 6 0.000143287 0.000009340 0.001870524 4 6 0.000143291 -0.000009392 0.001870565 5 6 0.000687043 0.000052804 0.000090929 6 6 0.001583567 -0.000006117 -0.002374521 7 1 0.000175686 -0.000007029 -0.000374213 8 1 0.000053328 -0.000004653 0.000020435 9 1 0.000053337 0.000004654 0.000020446 10 1 0.000175690 0.000007036 -0.000374211 11 6 0.000252378 -0.000348499 0.002121328 12 6 0.000252392 0.000348434 0.002121251 13 1 0.000026505 -0.000038051 0.000291118 14 1 0.000082782 0.000167614 0.000204441 15 1 0.000082783 -0.000167628 0.000204452 16 1 0.000026504 0.000038054 0.000291133 17 16 -0.002083236 -0.000000015 -0.000317744 18 8 0.000179701 0.000000258 -0.003721179 19 8 -0.004105577 -0.000000193 0.000338912 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105577 RMS 0.001105283 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 = 0.003814938 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 = 7.56829 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.971232 0.697411 0.292957 2 6 0 1.833437 1.414670 -0.110244 3 6 0 0.685737 0.713161 -0.458343 4 6 0 0.685733 -0.713170 -0.458336 5 6 0 1.833429 -1.414683 -0.110231 6 6 0 2.971228 -0.697427 0.292963 7 1 0 3.856267 1.240928 0.622278 8 1 0 1.840867 2.502678 -0.107627 9 1 0 1.840852 -2.502691 -0.107605 10 1 0 3.856260 -1.240946 0.622288 11 6 0 -0.678405 -1.306534 -0.613190 12 6 0 -0.678398 1.306531 -0.613207 13 1 0 -0.782295 2.287176 -0.116707 14 1 0 -0.947559 1.501631 -1.666926 15 1 0 -0.947570 -1.501646 -1.666906 16 1 0 -0.782308 -2.287172 -0.116677 17 16 0 -1.648934 0.000006 0.136347 18 8 0 -3.009250 0.000001 -0.341986 19 8 0 -1.414947 0.000020 1.562998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404139 0.000000 3 C 2.405865 1.389426 0.000000 4 C 2.788851 2.442560 1.426332 0.000000 5 C 2.432714 2.829353 2.442561 1.389426 0.000000 6 C 1.394839 2.432714 2.788852 2.405865 1.404139 7 H 1.089564 2.158382 3.390950 3.877952 3.417705 8 H 2.167298 1.088037 2.158633 3.434969 3.917369 9 H 3.417435 3.917369 3.434970 2.158633 1.088037 10 H 2.156146 3.417706 3.877953 3.390950 2.158382 11 C 4.261074 3.737280 2.442137 1.495638 2.563977 12 C 3.809456 2.563978 1.495638 2.442137 3.737281 13 H 4.096845 2.757420 2.179301 3.357662 4.532749 14 H 4.454754 3.188223 2.179452 3.005608 4.319963 15 H 4.902440 4.319965 3.005609 2.179452 3.188221 16 H 4.812961 4.532747 3.357662 2.179301 2.757419 17 S 4.675129 3.766828 2.512556 2.512556 3.766829 18 O 6.054395 5.050407 3.764979 3.764976 5.050405 19 O 4.619299 3.918288 3.001211 3.001214 3.918294 6 7 8 9 10 6 C 0.000000 7 H 2.156146 0.000000 8 H 3.417435 2.487291 0.000000 9 H 2.167298 4.313851 5.005369 0.000000 10 H 1.089564 2.481874 4.313851 2.487291 0.000000 11 C 3.809455 5.345952 4.594826 2.834266 4.700415 12 C 4.261076 4.700416 2.834268 4.594826 5.345953 13 H 4.812964 4.812172 2.632015 5.461118 5.874518 14 H 4.902440 5.327774 3.347959 5.122628 5.986561 15 H 4.454753 5.986562 5.122630 3.347955 5.327772 16 H 4.096843 5.874514 5.461116 2.632014 4.812169 17 S 4.675130 5.664209 4.301349 4.301350 5.664210 18 O 6.054394 7.043084 5.462779 5.462773 7.043082 19 O 4.619302 5.496409 4.433352 4.433363 5.496413 11 12 13 14 15 11 C 0.000000 12 C 2.613066 0.000000 13 H 3.629331 1.104070 0.000000 14 H 3.011411 1.104914 1.745730 0.000000 15 H 1.104914 3.011411 4.097024 3.003277 0.000000 16 H 1.104070 3.629331 4.574348 4.097024 1.745730 17 S 1.791865 1.791865 2.458912 2.449204 2.449203 18 O 2.685782 2.685788 3.200195 2.874183 2.874176 19 O 2.642986 2.642981 2.907360 3.592450 3.592454 16 17 18 19 16 H 0.000000 17 S 2.458912 0.000000 18 O 3.200187 1.441964 0.000000 19 O 2.907368 1.445712 2.484103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286811 0.7400275 0.6630287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341325366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.880151597921E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=5.66D-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 0.001515818 0.000007396 -0.002284665 2 6 0.000694438 -0.000052158 0.000043705 3 6 0.000180115 0.000005488 0.001759072 4 6 0.000180117 -0.000005527 0.001759108 5 6 0.000694475 0.000052166 0.000043768 6 6 0.001515835 -0.000007352 -0.002284648 7 1 0.000165839 -0.000006555 -0.000357155 8 1 0.000054813 -0.000004552 0.000014006 9 1 0.000054820 0.000004553 0.000014015 10 1 0.000165842 0.000006560 -0.000357153 11 6 0.000266239 -0.000288893 0.002030152 12 6 0.000266252 0.000288845 0.002030092 13 1 0.000026943 -0.000036005 0.000271574 14 1 0.000077497 0.000148849 0.000193602 15 1 0.000077498 -0.000148860 0.000193612 16 1 0.000026943 0.000036007 0.000271586 17 16 -0.001991451 -0.000000014 -0.000161567 18 8 0.000242444 0.000000215 -0.003587688 19 8 -0.004214479 -0.000000164 0.000408584 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214479 RMS 0.001078209 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 = 0.003630905 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 = 7.81256 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978379 0.697382 0.282242 2 6 0 1.836700 1.414538 -0.110159 3 6 0 0.686557 0.713125 -0.450181 4 6 0 0.686553 -0.713134 -0.450173 5 6 0 1.836692 -1.414551 -0.110146 6 6 0 2.978375 -0.697397 0.282249 7 1 0 3.866577 1.240972 0.602788 8 1 0 1.843972 2.502558 -0.107006 9 1 0 1.843957 -2.502571 -0.106982 10 1 0 3.866571 -1.240990 0.602798 11 6 0 -0.677074 -1.307787 -0.603627 12 6 0 -0.677066 1.307784 -0.603645 13 1 0 -0.780742 2.285696 -0.101382 14 1 0 -0.943425 1.509869 -1.656853 15 1 0 -0.943435 -1.509885 -1.656833 16 1 0 -0.780755 -2.285692 -0.101351 17 16 0 -1.652389 0.000006 0.136150 18 8 0 -3.008391 0.000002 -0.354702 19 8 0 -1.430157 0.000019 1.564641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404181 0.000000 3 C 2.406063 1.389397 0.000000 4 C 2.788988 2.442424 1.426259 0.000000 5 C 2.432627 2.829088 2.442425 1.389397 0.000000 6 C 1.394779 2.432628 2.788988 2.406063 1.404180 7 H 1.089558 2.158430 3.391149 3.878120 3.417676 8 H 2.167269 1.088049 2.158575 3.434830 3.917117 9 H 3.417324 3.917117 3.434830 2.158575 1.088049 10 H 2.156137 3.417676 3.878120 3.391149 2.158430 11 C 4.262370 3.738130 2.442769 1.495539 2.563969 12 C 3.810468 2.563970 1.495540 2.442769 3.738131 13 H 4.098890 2.758622 2.178900 3.356724 4.532424 14 H 4.449806 3.182836 2.178922 3.009095 4.321295 15 H 4.900272 4.321296 3.009096 2.178922 3.182834 16 H 4.814245 4.532422 3.356723 2.178900 2.758621 17 S 4.685262 3.772971 2.514556 2.514556 3.772972 18 O 6.060812 5.053278 3.764346 3.764344 5.053275 19 O 4.643926 3.934231 3.008074 3.008077 3.934237 6 7 8 9 10 6 C 0.000000 7 H 2.156137 0.000000 8 H 3.417324 2.487235 0.000000 9 H 2.167269 4.313801 5.005129 0.000000 10 H 1.089558 2.481962 4.313801 2.487235 0.000000 11 C 3.810467 5.347557 4.595762 2.833683 4.701556 12 C 4.262371 4.701557 2.833685 4.595762 5.347559 13 H 4.814248 4.815068 2.633663 5.460456 5.876300 14 H 4.900271 5.321128 3.340215 5.125551 5.984088 15 H 4.449805 5.984089 5.125554 3.340212 5.321127 16 H 4.098888 5.876297 5.460454 2.633663 4.815066 17 S 4.685263 5.675979 4.306556 4.306558 5.675980 18 O 6.060812 7.051381 5.465305 5.465301 7.051380 19 O 4.643929 5.524538 4.447136 4.447145 5.524542 11 12 13 14 15 11 C 0.000000 12 C 2.615570 0.000000 13 H 3.629892 1.104233 0.000000 14 H 3.019837 1.105004 1.745813 0.000000 15 H 1.105004 3.019837 4.105159 3.019755 0.000000 16 H 1.104233 3.629892 4.571388 4.105160 1.745813 17 S 1.791322 1.791322 2.457757 2.448914 2.448913 18 O 2.684644 2.684649 3.201716 2.870432 2.870426 19 O 2.641757 2.641753 2.902015 3.590903 3.590905 16 17 18 19 16 H 0.000000 17 S 2.457757 0.000000 18 O 3.201710 1.442109 0.000000 19 O 2.902022 1.445674 2.484895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334042 0.7379500 0.6608337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264986504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.885650168524E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=7.30D-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 0.001446361 0.000008352 -0.002201651 2 6 0.000691922 -0.000051300 0.000003785 3 6 0.000204091 0.000002622 0.001664056 4 6 0.000204092 -0.000002652 0.001664089 5 6 0.000691949 0.000051306 0.000003846 6 6 0.001446372 -0.000008320 -0.002201631 7 1 0.000156379 -0.000006142 -0.000341620 8 1 0.000055346 -0.000004438 0.000008353 9 1 0.000055351 0.000004438 0.000008362 10 1 0.000156381 0.000006145 -0.000341617 11 6 0.000273622 -0.000248822 0.001961012 12 6 0.000273633 0.000248787 0.001960967 13 1 0.000027494 -0.000034908 0.000257764 14 1 0.000072729 0.000136129 0.000186184 15 1 0.000072730 -0.000136137 0.000186191 16 1 0.000027493 0.000034911 0.000257773 17 16 -0.001902001 -0.000000012 -0.000048734 18 8 0.000303016 0.000000178 -0.003471653 19 8 -0.004256960 -0.000000140 0.000444524 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256960 RMS 0.001051761 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 = 0.003529143 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.05684 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985388 0.697358 0.271612 2 6 0 1.840030 1.414403 -0.110249 3 6 0 0.687496 0.713078 -0.442219 4 6 0 0.687492 -0.713087 -0.442211 5 6 0 1.840022 -1.414415 -0.110235 6 6 0 2.985384 -0.697374 0.271618 7 1 0 3.876587 1.241018 0.583574 8 1 0 1.847179 2.502434 -0.106670 9 1 0 1.847165 -2.502447 -0.106646 10 1 0 3.876581 -1.241036 0.583584 11 6 0 -0.675680 -1.308917 -0.594096 12 6 0 -0.675672 1.308914 -0.594114 13 1 0 -0.779112 2.284166 -0.086329 14 1 0 -0.939419 1.517719 -1.646779 15 1 0 -0.939429 -1.517735 -1.646757 16 1 0 -0.779125 -2.284162 -0.086297 17 16 0 -1.655778 0.000006 0.136120 18 8 0 -3.007293 0.000003 -0.367382 19 8 0 -1.445869 0.000019 1.566430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404214 0.000000 3 C 2.406264 1.389386 0.000000 4 C 2.789126 2.442285 1.426165 0.000000 5 C 2.432541 2.828818 2.442285 1.389386 0.000000 6 C 1.394732 2.432542 2.789126 2.406264 1.404213 7 H 1.089552 2.158476 3.391353 3.878284 3.417645 8 H 2.167237 1.088061 2.158530 3.434682 3.916858 9 H 3.417218 3.916858 3.434682 2.158530 1.088061 10 H 2.156136 3.417645 3.878285 3.391353 2.158476 11 C 4.263567 3.738900 2.443313 1.495433 2.563983 12 C 3.811410 2.563983 1.495433 2.443313 3.738901 13 H 4.100919 2.759885 2.178512 3.355757 4.532101 14 H 4.444921 3.177567 2.178363 3.012361 4.322461 15 H 4.898057 4.322463 3.012363 2.178363 3.177566 16 H 4.815507 4.532099 3.355757 2.178512 2.759884 17 S 4.695219 3.779139 2.516721 2.516721 3.779140 18 O 6.066864 5.056005 3.763714 3.763713 5.056003 19 O 4.668926 3.950805 3.015687 3.015690 3.950811 6 7 8 9 10 6 C 0.000000 7 H 2.156136 0.000000 8 H 3.417218 2.487188 0.000000 9 H 2.167237 4.313756 5.004881 0.000000 10 H 1.089552 2.482054 4.313756 2.487188 0.000000 11 C 3.811409 5.349038 4.596607 2.833173 4.702618 12 C 4.263569 4.702619 2.833174 4.596608 5.349040 13 H 4.815510 4.817932 2.635425 5.459799 5.878036 14 H 4.898057 5.314598 3.332676 5.128235 5.981564 15 H 4.444920 5.981564 5.128237 3.332673 5.314597 16 H 4.100918 5.878033 5.459797 2.635424 4.817930 17 S 4.695220 5.687477 4.311822 4.311823 5.687478 18 O 6.066864 7.059196 5.467727 5.467724 7.059195 19 O 4.668929 5.552893 4.461559 4.461568 5.552898 11 12 13 14 15 11 C 0.000000 12 C 2.617831 0.000000 13 H 3.630258 1.104383 0.000000 14 H 3.027800 1.105108 1.745893 0.000000 15 H 1.105108 3.027800 4.112796 3.035454 0.000000 16 H 1.104383 3.630258 4.568328 4.112796 1.745893 17 S 1.790835 1.790835 2.456708 2.448541 2.448540 18 O 2.683485 2.683489 3.203308 2.866431 2.866425 19 O 2.640905 2.640901 2.897154 3.589514 3.589517 16 17 18 19 16 H 0.000000 17 S 2.456708 0.000000 18 O 3.203303 1.442258 0.000000 19 O 2.897160 1.445631 2.485493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378553 0.7358550 0.6586689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3163921392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.890995022971E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.001377034 0.000009103 -0.002124562 2 6 0.000682254 -0.000050383 -0.000029302 3 6 0.000219069 0.000000522 0.001581323 4 6 0.000219070 -0.000000543 0.001581351 5 6 0.000682274 0.000050388 -0.000029244 6 6 0.001377040 -0.000009081 -0.002124539 7 1 0.000147324 -0.000005793 -0.000327429 8 1 0.000055141 -0.000004325 0.000003576 9 1 0.000055145 0.000004326 0.000003585 10 1 0.000147325 0.000005795 -0.000327425 11 6 0.000276470 -0.000221874 0.001906224 12 6 0.000276480 0.000221851 0.001906191 13 1 0.000028037 -0.000034455 0.000247763 14 1 0.000068409 0.000127471 0.000181018 15 1 0.000068410 -0.000127477 0.000181024 16 1 0.000028037 0.000034458 0.000247769 17 16 -0.001815407 -0.000000009 0.000032597 18 8 0.000360539 0.000000145 -0.003366851 19 8 -0.004252651 -0.000000118 0.000456931 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252651 RMS 0.001025363 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 = 0.003483896 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 = 8.30114 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992246 0.697340 0.261055 2 6 0 1.843396 1.414265 -0.110491 3 6 0 0.688521 0.713022 -0.434423 4 6 0 0.688517 -0.713032 -0.434415 5 6 0 1.843388 -1.414278 -0.110477 6 6 0 2.992243 -0.697355 0.261061 7 1 0 3.886300 1.241065 0.564605 8 1 0 1.850453 2.502307 -0.106586 9 1 0 1.850439 -2.502320 -0.106562 10 1 0 3.886293 -1.241083 0.564615 11 6 0 -0.674241 -1.309970 -0.584550 12 6 0 -0.674234 1.309966 -0.584568 13 1 0 -0.777407 2.282579 -0.071382 14 1 0 -0.935536 1.525353 -1.636636 15 1 0 -0.935546 -1.525369 -1.636614 16 1 0 -0.777419 -2.282574 -0.071351 17 16 0 -1.659101 0.000006 0.136218 18 8 0 -3.005957 0.000003 -0.380041 19 8 0 -1.461944 0.000018 1.568294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404238 0.000000 3 C 2.406467 1.389392 0.000000 4 C 2.789264 2.442143 1.426054 0.000000 5 C 2.432455 2.828543 2.442144 1.389392 0.000000 6 C 1.394695 2.432456 2.789264 2.406467 1.404238 7 H 1.089547 2.158520 3.391559 3.878447 3.417612 8 H 2.167201 1.088072 2.158495 3.434526 3.916593 9 H 3.417117 3.916593 3.434526 2.158495 1.088072 10 H 2.156143 3.417612 3.878447 3.391559 2.158520 11 C 4.264677 3.739610 2.443799 1.495321 2.563997 12 C 3.812278 2.563998 1.495321 2.443800 3.739611 13 H 4.102899 2.761178 2.178130 3.354759 4.531759 14 H 4.440080 3.172369 2.177787 3.015501 4.323541 15 H 4.895829 4.323543 3.015503 2.177787 3.172367 16 H 4.816716 4.531757 3.354758 2.178130 2.761177 17 S 4.704985 3.785298 2.518998 2.518999 3.785299 18 O 6.072539 5.058559 3.763047 3.763046 5.058558 19 O 4.694139 3.967832 3.023864 3.023867 3.967837 6 7 8 9 10 6 C 0.000000 7 H 2.156143 0.000000 8 H 3.417117 2.487147 0.000000 9 H 2.167201 4.313714 5.004627 0.000000 10 H 1.089547 2.482148 4.313714 2.487147 0.000000 11 C 3.812277 5.350408 4.597389 2.832699 4.703594 12 C 4.264678 4.703595 2.832699 4.597389 5.350409 13 H 4.816719 4.820725 2.637265 5.459127 5.879692 14 H 4.895828 5.308143 3.325241 5.130782 5.979023 15 H 4.440079 5.979024 5.130785 3.325238 5.308142 16 H 4.102897 5.879689 5.459125 2.637265 4.820723 17 S 4.704986 5.698703 4.317109 4.317111 5.698704 18 O 6.072538 7.066527 5.470011 5.470009 7.066526 19 O 4.694142 5.581335 4.476455 4.476463 5.581340 11 12 13 14 15 11 C 0.000000 12 C 2.619936 0.000000 13 H 3.630480 1.104526 0.000000 14 H 3.035492 1.105223 1.745971 0.000000 15 H 1.105223 3.035492 4.120124 3.050722 0.000000 16 H 1.104526 3.630480 4.565153 4.120124 1.745971 17 S 1.790388 1.790389 2.455732 2.448109 2.448108 18 O 2.682304 2.682307 3.204974 2.862231 2.862226 19 O 2.640318 2.640315 2.892613 3.588220 3.588222 16 17 18 19 16 H 0.000000 17 S 2.455732 0.000000 18 O 3.204970 1.442410 0.000000 19 O 2.892618 1.445584 2.485958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420721 0.7337625 0.6565405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2052165282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.896192382426E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=7.20D-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 0.001308947 0.000009695 -0.002052507 2 6 0.000667561 -0.000049459 -0.000056301 3 6 0.000227767 -0.000000986 0.001507962 4 6 0.000227765 0.000000972 0.001507986 5 6 0.000667573 0.000049462 -0.000056245 6 6 0.001308949 -0.000009682 -0.002052481 7 1 0.000138682 -0.000005503 -0.000314400 8 1 0.000054382 -0.000004221 -0.000000360 9 1 0.000054385 0.000004221 -0.000000352 10 1 0.000138683 0.000005505 -0.000314397 11 6 0.000276157 -0.000203610 0.001860507 12 6 0.000276166 0.000203596 0.001860484 13 1 0.000028508 -0.000034436 0.000240219 14 1 0.000064482 0.000121478 0.000177298 15 1 0.000064482 -0.000121482 0.000177302 16 1 0.000028507 0.000034438 0.000240223 17 16 -0.001731863 -0.000000007 0.000091057 18 8 0.000414568 0.000000117 -0.003269076 19 8 -0.004215702 -0.000000100 0.000453082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215702 RMS 0.000998868 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 = 0.003479397 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54543 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998948 0.697326 0.250562 2 6 0 1.846776 1.414126 -0.110864 3 6 0 0.689610 0.712960 -0.426768 4 6 0 0.689606 -0.712969 -0.426760 5 6 0 1.846768 -1.414139 -0.110850 6 6 0 2.998945 -0.697341 0.250568 7 1 0 3.895722 1.241113 0.545848 8 1 0 1.853763 2.502178 -0.106719 9 1 0 1.853749 -2.502191 -0.106694 10 1 0 3.895716 -1.241130 0.545859 11 6 0 -0.672769 -1.310974 -0.574957 12 6 0 -0.672762 1.310971 -0.574975 13 1 0 -0.775628 2.280927 -0.056431 14 1 0 -0.931769 1.532888 -1.626381 15 1 0 -0.931779 -1.532905 -1.626359 16 1 0 -0.775641 -2.280923 -0.056399 17 16 0 -1.662355 0.000006 0.136412 18 8 0 -3.004384 0.000003 -0.392690 19 8 0 -1.478285 0.000018 1.570181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404255 0.000000 3 C 2.406671 1.389411 0.000000 4 C 2.789401 2.442001 1.425929 0.000000 5 C 2.432369 2.828265 2.442001 1.389411 0.000000 6 C 1.394667 2.432370 2.789402 2.406671 1.404255 7 H 1.089541 2.158561 3.391767 3.878606 3.417576 8 H 2.167162 1.088083 2.158469 3.434365 3.916326 9 H 3.417019 3.916326 3.434365 2.158469 1.088083 10 H 2.156155 3.417576 3.878606 3.391767 2.158561 11 C 4.265708 3.740276 2.444248 1.495205 2.564002 12 C 3.813073 2.564003 1.495205 2.444248 3.740276 13 H 4.104810 2.762483 2.177750 3.353725 4.531384 14 H 4.435270 3.167208 2.177205 3.018579 4.324589 15 H 4.893606 4.324591 3.018581 2.177205 3.167207 16 H 4.817854 4.531382 3.353724 2.177749 2.762482 17 S 4.714556 3.791422 2.521352 2.521352 3.791423 18 O 6.077831 5.060920 3.762320 3.762319 5.060919 19 O 4.719455 3.985178 3.032468 3.032470 3.985183 6 7 8 9 10 6 C 0.000000 7 H 2.156155 0.000000 8 H 3.417019 2.487112 0.000000 9 H 2.167162 4.313674 5.004369 0.000000 10 H 1.089541 2.482243 4.313674 2.487112 0.000000 11 C 3.813072 5.351678 4.598124 2.832237 4.704483 12 C 4.265709 4.704484 2.832237 4.598125 5.351680 13 H 4.817856 4.823429 2.639163 5.458422 5.881250 14 H 4.893605 5.301733 3.317844 5.133267 5.976488 15 H 4.435269 5.976489 5.133269 3.317841 5.301732 16 H 4.104809 5.881247 5.458421 2.639163 4.823428 17 S 4.714557 5.709659 4.322392 4.322393 5.709660 18 O 6.077830 7.073377 5.472134 5.472132 7.073376 19 O 4.719457 5.609771 4.491698 4.491705 5.609774 11 12 13 14 15 11 C 0.000000 12 C 2.621946 0.000000 13 H 3.630593 1.104665 0.000000 14 H 3.043046 1.105344 1.746048 0.000000 15 H 1.105344 3.043046 4.127272 3.065793 0.000000 16 H 1.104665 3.630593 4.561850 4.127272 1.746048 17 S 1.789971 1.789971 2.454806 2.447636 2.447636 18 O 2.681102 2.681105 3.206717 2.857877 2.857873 19 O 2.639919 2.639917 2.888277 3.586974 3.586975 16 17 18 19 16 H 0.000000 17 S 2.454807 0.000000 18 O 3.206713 1.442563 0.000000 19 O 2.888281 1.445536 2.486331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460841 0.7316862 0.6544519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0939478419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000394 0.000000 0.000155 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) = -0.901246377769E-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=5.02D-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=4.15D-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 0.001242738 0.000010178 -0.001984698 2 6 0.000649432 -0.000048544 -0.000078052 3 6 0.000232072 -0.000002052 0.001441887 4 6 0.000232071 0.000002045 0.001441908 5 6 0.000649441 0.000048546 -0.000077998 6 6 0.001242737 -0.000010172 -0.001984672 7 1 0.000130449 -0.000005263 -0.000302360 8 1 0.000053221 -0.000004125 -0.000003545 9 1 0.000053223 0.000004125 -0.000003536 10 1 0.000130450 0.000005263 -0.000302356 11 6 0.000273646 -0.000190993 0.001820312 12 6 0.000273654 0.000190988 0.001820297 13 1 0.000028870 -0.000034702 0.000234209 14 1 0.000060901 0.000117191 0.000174477 15 1 0.000060902 -0.000117193 0.000174481 16 1 0.000028869 0.000034705 0.000234212 17 16 -0.001651424 -0.000000007 0.000132910 18 8 0.000464894 0.000000094 -0.003175598 19 8 -0.004156147 -0.000000084 0.000438122 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156147 RMS 0.000972302 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 = 0.003506136 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 = 8.78973 # 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 3.005493 0.697316 0.240122 2 6 0 1.850152 1.413986 -0.111350 3 6 0 0.690744 0.712892 -0.419231 4 6 0 0.690740 -0.712901 -0.419222 5 6 0 1.850144 -1.413998 -0.111336 6 6 0 3.005489 -0.697331 0.240128 7 1 0 3.904863 1.241160 0.527272 8 1 0 1.857088 2.502048 -0.107036 9 1 0 1.857074 -2.502061 -0.107011 10 1 0 3.904857 -1.241178 0.527283 11 6 0 -0.671273 -1.311952 -0.565297 12 6 0 -0.671266 1.311948 -0.565315 13 1 0 -0.773782 2.279206 -0.041402 14 1 0 -0.928110 1.540405 -1.615984 15 1 0 -0.928120 -1.540422 -1.615962 16 1 0 -0.773795 -2.279202 -0.041370 17 16 0 -1.665543 0.000006 0.136682 18 8 0 -3.002574 0.000004 -0.405334 19 8 0 -1.494820 0.000018 1.572054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.406875 1.389442 0.000000 4 C 2.789538 2.441857 1.425793 0.000000 5 C 2.432283 2.827984 2.441857 1.389442 0.000000 6 C 1.394647 2.432283 2.789539 2.406875 1.404265 7 H 1.089537 2.158599 3.391975 3.878762 3.417537 8 H 2.167120 1.088093 2.158449 3.434199 3.916055 9 H 3.416925 3.916055 3.434200 2.158449 1.088093 10 H 2.156172 3.417537 3.878762 3.391975 2.158599 11 C 4.266669 3.740907 2.444671 1.495085 2.563989 12 C 3.813798 2.563989 1.495085 2.444672 3.740907 13 H 4.106647 2.763789 2.177369 3.352653 4.530964 14 H 4.430480 3.162062 2.176622 3.021639 4.325639 15 H 4.891403 4.325641 3.021640 2.176622 3.162061 16 H 4.818911 4.530963 3.352652 2.177368 2.763789 17 S 4.723930 3.797494 2.523754 2.523754 3.797496 18 O 6.082740 5.063074 3.761516 3.761515 5.063073 19 O 4.744795 4.002748 3.041397 3.041399 4.002752 6 7 8 9 10 6 C 0.000000 7 H 2.156172 0.000000 8 H 3.416925 2.487080 0.000000 9 H 2.167120 4.313636 5.004109 0.000000 10 H 1.089537 2.482338 4.313637 2.487081 0.000000 11 C 3.813797 5.352860 4.598827 2.831771 4.705285 12 C 4.266669 4.705286 2.831771 4.598827 5.352861 13 H 4.818913 4.826039 2.641107 5.457676 5.882701 14 H 4.891402 5.295349 3.310439 5.135735 5.973974 15 H 4.430479 5.973975 5.135738 3.310436 5.295348 16 H 4.106646 5.882699 5.457674 2.641107 4.826038 17 S 4.723930 5.720354 4.327648 4.327650 5.720355 18 O 6.082739 7.079754 5.474077 5.474076 7.079754 19 O 4.744798 5.638137 4.507193 4.507200 5.638140 11 12 13 14 15 11 C 0.000000 12 C 2.623900 0.000000 13 H 3.630618 1.104800 0.000000 14 H 3.050549 1.105471 1.746125 0.000000 15 H 1.105471 3.050549 4.134322 3.080827 0.000000 16 H 1.104800 3.630618 4.558408 4.134322 1.746125 17 S 1.789575 1.789575 2.453916 2.447136 2.447135 18 O 2.679884 2.679887 3.208539 2.853404 2.853400 19 O 2.639652 2.639650 2.884066 3.585741 3.585742 16 17 18 19 16 H 0.000000 17 S 2.453916 0.000000 18 O 3.208536 1.442718 0.000000 19 O 2.884069 1.445489 2.486641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499144 0.7296350 0.6524050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832628095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.906160088126E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 0.001178762 0.000010558 -0.001920453 2 6 0.000629008 -0.000047637 -0.000095381 3 6 0.000233318 -0.000002765 0.001381580 4 6 0.000233315 0.000002763 0.001381599 5 6 0.000629012 0.000047638 -0.000095329 6 6 0.001178759 -0.000010558 -0.001920426 7 1 0.000122613 -0.000005065 -0.000291157 8 1 0.000051775 -0.000004035 -0.000006084 9 1 0.000051776 0.000004035 -0.000006076 10 1 0.000122613 0.000005065 -0.000291153 11 6 0.000269615 -0.000181980 0.001783311 12 6 0.000269622 0.000181981 0.001783302 13 1 0.000029110 -0.000035155 0.000229116 14 1 0.000057627 0.000113962 0.000172191 15 1 0.000057627 -0.000113963 0.000172194 16 1 0.000029110 0.000035158 0.000229118 17 16 -0.001574065 -0.000000005 0.000162671 18 8 0.000511451 0.000000074 -0.003084703 19 8 -0.004081049 -0.000000071 0.000415678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081049 RMS 0.000945747 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 = 0.003555655 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 = 9.03402 # 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 3.011879 0.697309 0.229725 2 6 0 1.853511 1.413844 -0.111934 3 6 0 0.691913 0.712819 -0.411794 4 6 0 0.691909 -0.712829 -0.411786 5 6 0 1.853503 -1.413857 -0.111919 6 6 0 3.011875 -0.697325 0.229732 7 1 0 3.913734 1.241207 0.508851 8 1 0 1.860410 2.501917 -0.107510 9 1 0 1.860396 -2.501929 -0.107484 10 1 0 3.913728 -1.241225 0.508862 11 6 0 -0.669759 -1.312915 -0.555558 12 6 0 -0.669752 1.312911 -0.555577 13 1 0 -0.771874 2.277411 -0.026247 14 1 0 -0.924550 1.547954 -1.605426 15 1 0 -0.924560 -1.547971 -1.605404 16 1 0 -0.771887 -2.277406 -0.026215 17 16 0 -1.668663 0.000006 0.137009 18 8 0 -3.000532 0.000004 -0.417973 19 8 0 -1.511499 0.000017 1.573884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404268 0.000000 3 C 2.407078 1.389482 0.000000 4 C 2.789674 2.441714 1.425648 0.000000 5 C 2.432196 2.827701 2.441714 1.389482 0.000000 6 C 1.394633 2.432196 2.789674 2.407078 1.404268 7 H 1.089532 2.158634 3.392184 3.878916 3.417495 8 H 2.167076 1.088104 2.158435 3.434030 3.915782 9 H 3.416833 3.915782 3.434031 2.158435 1.088104 10 H 2.156192 3.417495 3.878916 3.392184 2.158634 11 C 4.267567 3.741511 2.445081 1.494963 2.563953 12 C 3.814455 2.563954 1.494963 2.445081 3.741512 13 H 4.108409 2.765092 2.176985 3.351542 4.530497 14 H 4.425703 3.156917 2.176042 3.024708 4.326715 15 H 4.889226 4.326717 3.024709 2.176042 3.156916 16 H 4.819887 4.530495 3.351541 2.176985 2.765092 17 S 4.733107 3.803501 2.526185 2.526185 3.803502 18 O 6.087267 5.065010 3.760624 3.760623 5.065010 19 O 4.770107 4.020470 3.050579 3.050580 4.020474 6 7 8 9 10 6 C 0.000000 7 H 2.156192 0.000000 8 H 3.416833 2.487053 0.000000 9 H 2.167076 4.313600 5.003846 0.000000 10 H 1.089532 2.482433 4.313600 2.487053 0.000000 11 C 3.814454 5.353963 4.599504 2.831291 4.706005 12 C 4.267567 4.706006 2.831292 4.599505 5.353964 13 H 4.819889 4.828558 2.643090 5.456880 5.884047 14 H 4.889225 5.288975 3.302998 5.138220 5.971488 15 H 4.425703 5.971489 5.138223 3.302995 5.288974 16 H 4.108408 5.884045 5.456878 2.643090 4.828557 17 S 4.733108 5.730795 4.332863 4.332865 5.730796 18 O 6.087267 7.085666 5.475829 5.475828 7.085666 19 O 4.770109 5.666393 4.522870 4.522877 5.666396 11 12 13 14 15 11 C 0.000000 12 C 2.625826 0.000000 13 H 3.630569 1.104933 0.000000 14 H 3.058057 1.105600 1.746202 0.000000 15 H 1.105600 3.058057 4.141328 3.095926 0.000000 16 H 1.104933 3.630569 4.554817 4.141327 1.746202 17 S 1.789195 1.789195 2.453050 2.446616 2.446616 18 O 2.678654 2.678655 3.210443 2.848841 2.848838 19 O 2.639477 2.639475 2.879928 3.584498 3.584499 16 17 18 19 16 H 0.000000 17 S 2.453050 0.000000 18 O 3.210441 1.442872 0.000000 19 O 2.879931 1.445444 2.486908 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535814 0.7276148 0.6504010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8736290787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.910936054368E-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=1.40D-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=4.35D-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 0.001117170 0.000010865 -0.001859205 2 6 0.000607136 -0.000046738 -0.000109029 3 6 0.000232423 -0.000003211 0.001325908 4 6 0.000232421 0.000003212 0.001325924 5 6 0.000607136 0.000046739 -0.000108980 6 6 0.001117166 -0.000010870 -0.001859177 7 1 0.000115154 -0.000004901 -0.000280656 8 1 0.000050134 -0.000003951 -0.000008083 9 1 0.000050134 0.000003951 -0.000008075 10 1 0.000115155 0.000004900 -0.000280652 11 6 0.000264530 -0.000175210 0.001748013 12 6 0.000264535 0.000175217 0.001748009 13 1 0.000029228 -0.000035724 0.000224536 14 1 0.000054623 0.000111363 0.000170203 15 1 0.000054623 -0.000111363 0.000170205 16 1 0.000029227 0.000035726 0.000224536 17 16 -0.001499723 -0.000000003 0.000183593 18 8 0.000554279 0.000000058 -0.002995361 19 8 -0.003995352 -0.000000059 0.000388292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995352 RMS 0.000919291 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 = 0.003627542 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 = 9.27832 # 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 3.018108 0.697305 0.219364 2 6 0 1.856844 1.413702 -0.112602 3 6 0 0.693108 0.712744 -0.404444 4 6 0 0.693104 -0.712753 -0.404436 5 6 0 1.856836 -1.413715 -0.112587 6 6 0 3.018105 -0.697321 0.219371 7 1 0 3.922345 1.241254 0.490561 8 1 0 1.863715 2.501785 -0.108117 9 1 0 1.863701 -2.501797 -0.108091 10 1 0 3.922338 -1.241272 0.490573 11 6 0 -0.668232 -1.313871 -0.545734 12 6 0 -0.668224 1.313868 -0.545752 13 1 0 -0.769909 2.275536 -0.010939 14 1 0 -0.921082 1.555569 -1.594697 15 1 0 -0.921092 -1.555586 -1.594675 16 1 0 -0.769921 -2.275532 -0.010907 17 16 0 -1.671718 0.000006 0.137383 18 8 0 -2.998258 0.000004 -0.430607 19 8 0 -1.528285 0.000017 1.575649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404265 0.000000 3 C 2.407281 1.389531 0.000000 4 C 2.789809 2.441571 1.425497 0.000000 5 C 2.432108 2.827416 2.441571 1.389531 0.000000 6 C 1.394625 2.432108 2.789809 2.407281 1.404265 7 H 1.089528 2.158666 3.392393 3.879067 3.417451 8 H 2.167029 1.088114 2.158425 3.433859 3.915508 9 H 3.416744 3.915508 3.433859 2.158425 1.088114 10 H 2.156216 3.417451 3.879067 3.392392 2.158666 11 C 4.268408 3.742094 2.445481 1.494839 2.563894 12 C 3.815049 2.563894 1.494839 2.445481 3.742094 13 H 4.110101 2.766392 2.176599 3.350391 4.529977 14 H 4.420934 3.151762 2.175469 3.027804 4.327831 15 H 4.887080 4.327833 3.027806 2.175469 3.151761 16 H 4.820783 4.529976 3.350390 2.176599 2.766392 17 S 4.742091 3.809433 2.528631 2.528631 3.809434 18 O 6.091417 5.066723 3.759637 3.759636 5.066723 19 O 4.795353 4.038291 3.059957 3.059959 4.038295 6 7 8 9 10 6 C 0.000000 7 H 2.156216 0.000000 8 H 3.416744 2.487028 0.000000 9 H 2.167029 4.313564 5.003582 0.000000 10 H 1.089528 2.482526 4.313564 2.487028 0.000000 11 C 3.815049 5.354994 4.600162 2.830792 4.706648 12 C 4.268409 4.706648 2.830793 4.600163 5.354995 13 H 4.820785 4.830992 2.645110 5.456030 5.885290 14 H 4.887079 5.282601 3.295503 5.140743 5.969036 15 H 4.420933 5.969037 5.140745 3.295500 5.282600 16 H 4.110100 5.885288 5.456028 2.645110 4.830991 17 S 4.742091 5.740991 4.338025 4.338026 5.740992 18 O 6.091417 7.091121 5.477380 5.477379 7.091121 19 O 4.795355 5.694510 4.538676 4.538681 5.694513 11 12 13 14 15 11 C 0.000000 12 C 2.627739 0.000000 13 H 3.630453 1.105066 0.000000 14 H 3.065606 1.105731 1.746280 0.000000 15 H 1.105731 3.065607 4.148321 3.111154 0.000000 16 H 1.105066 3.630453 4.551068 4.148321 1.746280 17 S 1.788828 1.788828 2.452203 2.446084 2.446084 18 O 2.677414 2.677416 3.212431 2.844213 2.844211 19 O 2.639367 2.639366 2.875828 3.583229 3.583230 16 17 18 19 16 H 0.000000 17 S 2.452203 0.000000 18 O 3.212429 1.443025 0.000000 19 O 2.875830 1.445401 2.487144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570994 0.7256297 0.6484402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653690651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.915576534485E-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=1.64D-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=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=3.95D-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 0.001058004 0.000011111 -0.001800482 2 6 0.000584420 -0.000045846 -0.000119649 3 6 0.000230027 -0.000003454 0.001274009 4 6 0.000230024 0.000003459 0.001274024 5 6 0.000584419 0.000045846 -0.000119601 6 6 0.001057998 -0.000011119 -0.001800456 7 1 0.000108053 -0.000004764 -0.000270747 8 1 0.000048364 -0.000003871 -0.000009636 9 1 0.000048364 0.000003871 -0.000009629 10 1 0.000108053 0.000004762 -0.000270742 11 6 0.000258721 -0.000169794 0.001713493 12 6 0.000258726 0.000169805 0.001713494 13 1 0.000029231 -0.000036360 0.000220210 14 1 0.000051856 0.000109114 0.000168359 15 1 0.000051856 -0.000109113 0.000168360 16 1 0.000029230 0.000036363 0.000220210 17 16 -0.001428302 -0.000000002 0.000198012 18 8 0.000593471 0.000000043 -0.002906996 19 8 -0.003902514 -0.000000049 0.000357766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902514 RMS 0.000893012 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 = 0.003716679 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 = 9.52262 # 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 3.024184 0.697303 0.209032 2 6 0 1.860144 1.413559 -0.113343 3 6 0 0.694322 0.712665 -0.397169 4 6 0 0.694318 -0.712674 -0.397160 5 6 0 1.860136 -1.413572 -0.113328 6 6 0 3.024180 -0.697319 0.209040 7 1 0 3.930703 1.241300 0.472384 8 1 0 1.866995 2.501652 -0.108836 9 1 0 1.866981 -2.501665 -0.108809 10 1 0 3.930696 -1.241318 0.472396 11 6 0 -0.666694 -1.314827 -0.535819 12 6 0 -0.666687 1.314824 -0.535838 13 1 0 -0.767891 2.273580 0.004538 14 1 0 -0.917699 1.563267 -1.583790 15 1 0 -0.917709 -1.563284 -1.583767 16 1 0 -0.767904 -2.273575 0.004571 17 16 0 -1.674709 0.000006 0.137792 18 8 0 -2.995757 0.000004 -0.443233 19 8 0 -1.545151 0.000017 1.577335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404257 0.000000 3 C 2.407483 1.389587 0.000000 4 C 2.789943 2.441428 1.425339 0.000000 5 C 2.432019 2.827131 2.441428 1.389587 0.000000 6 C 1.394622 2.432019 2.789943 2.407483 1.404257 7 H 1.089524 2.158695 3.392601 3.879215 3.417404 8 H 2.166980 1.088124 2.158419 3.433686 3.915233 9 H 3.416656 3.915233 3.433686 2.158419 1.088124 10 H 2.156242 3.417404 3.879216 3.392601 2.158695 11 C 4.269198 3.742658 2.445877 1.494713 2.563810 12 C 3.815585 2.563810 1.494713 2.445877 3.742658 13 H 4.111727 2.767689 2.176211 3.349199 4.529405 14 H 4.416168 3.146591 2.174903 3.030940 4.328995 15 H 4.884967 4.328996 3.030941 2.174903 3.146590 16 H 4.821603 4.529404 3.349198 2.176210 2.767689 17 S 4.750883 3.815283 2.531081 2.531082 3.815284 18 O 6.095192 5.068209 3.758549 3.758549 5.068209 19 O 4.820507 4.056172 3.069491 3.069492 4.056175 6 7 8 9 10 6 C 0.000000 7 H 2.156242 0.000000 8 H 3.416656 2.487005 0.000000 9 H 2.166980 4.313528 5.003317 0.000000 10 H 1.089524 2.482618 4.313528 2.487005 0.000000 11 C 3.815585 5.355961 4.600805 2.830271 4.707218 12 C 4.269199 4.707219 2.830271 4.600805 5.355962 13 H 4.821604 4.833350 2.647167 5.455123 5.886436 14 H 4.884966 5.276221 3.287943 5.143314 5.966618 15 H 4.416168 5.966619 5.143316 3.287941 5.276220 16 H 4.111726 5.886434 5.455121 2.647168 4.833349 17 S 4.750884 5.750948 4.343123 4.343125 5.750949 18 O 6.095192 7.096127 5.478724 5.478723 7.096127 19 O 4.820508 5.722471 4.554568 4.554573 5.722474 11 12 13 14 15 11 C 0.000000 12 C 2.629651 0.000000 13 H 3.630274 1.105198 0.000000 14 H 3.073218 1.105864 1.746360 0.000000 15 H 1.105864 3.073219 4.155320 3.126552 0.000000 16 H 1.105198 3.630274 4.547155 4.155320 1.746360 17 S 1.788472 1.788472 2.451370 2.445546 2.445545 18 O 2.676170 2.676172 3.214503 2.839540 2.839538 19 O 2.639303 2.639302 2.871743 3.581921 3.581921 16 17 18 19 16 H 0.000000 17 S 2.451370 0.000000 18 O 3.214502 1.443177 0.000000 19 O 2.871745 1.445361 2.487358 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604800 0.7236819 0.6465226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6587041600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.920083634070E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-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 0.001001221 0.000011321 -0.001743904 2 6 0.000561307 -0.000044962 -0.000127784 3 6 0.000226566 -0.000003551 0.001225224 4 6 0.000226564 0.000003558 0.001225236 5 6 0.000561302 0.000044961 -0.000127740 6 6 0.001001217 -0.000011332 -0.001743879 7 1 0.000101288 -0.000004649 -0.000261335 8 1 0.000046516 -0.000003794 -0.000010827 9 1 0.000046516 0.000003794 -0.000010821 10 1 0.000101287 0.000004647 -0.000261331 11 6 0.000252420 -0.000165158 0.001679200 12 6 0.000252425 0.000165171 0.001679202 13 1 0.000029128 -0.000037031 0.000215981 14 1 0.000049295 0.000107039 0.000166564 15 1 0.000049295 -0.000107037 0.000166565 16 1 0.000029128 0.000037033 0.000215980 17 16 -0.001359694 -0.000000002 0.000207615 18 8 0.000629168 0.000000033 -0.002819316 19 8 -0.003804952 -0.000000041 0.000325370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804952 RMS 0.000866970 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 = 0.003821297 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 = 9.76692 # 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 3.030107 0.697304 0.198725 2 6 0 1.863405 1.413416 -0.114148 3 6 0 0.695550 0.712584 -0.389960 4 6 0 0.695546 -0.712593 -0.389951 5 6 0 1.863397 -1.413429 -0.114132 6 6 0 3.030103 -0.697320 0.198732 7 1 0 3.938817 1.241346 0.454303 8 1 0 1.870240 2.501520 -0.109651 9 1 0 1.870226 -2.501532 -0.109623 10 1 0 3.938810 -1.241364 0.454315 11 6 0 -0.665149 -1.315784 -0.525814 12 6 0 -0.665142 1.315781 -0.525833 13 1 0 -0.765827 2.271538 0.020194 14 1 0 -0.914394 1.571061 -1.572701 15 1 0 -0.914404 -1.571078 -1.572679 16 1 0 -0.765840 -2.271533 0.020226 17 16 0 -1.677636 0.000006 0.138231 18 8 0 -2.993031 0.000005 -0.455847 19 8 0 -1.562077 0.000017 1.578928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404243 0.000000 3 C 2.407683 1.389649 0.000000 4 C 2.790076 2.441287 1.425178 0.000000 5 C 2.431930 2.826846 2.441287 1.389649 0.000000 6 C 1.394624 2.431930 2.790076 2.407683 1.404243 7 H 1.089521 2.158721 3.392808 3.879362 3.417355 8 H 2.166929 1.088134 2.158416 3.433511 3.914957 9 H 3.416571 3.914957 3.433511 2.158416 1.088134 10 H 2.156270 3.417355 3.879362 3.392808 2.158721 11 C 4.269942 3.743206 2.446270 1.494587 2.563702 12 C 3.816066 2.563702 1.494587 2.446270 3.743207 13 H 4.113296 2.768986 2.175819 3.347965 4.528780 14 H 4.411404 3.141400 2.174346 3.034120 4.330211 15 H 4.882888 4.330213 3.034121 2.174346 3.141400 16 H 4.822351 4.528779 3.347965 2.175819 2.768986 17 S 4.759488 3.821046 2.533528 2.533528 3.821047 18 O 6.098597 5.069464 3.757358 3.757358 5.069464 19 O 4.845547 4.074081 3.079148 3.079150 4.074084 6 7 8 9 10 6 C 0.000000 7 H 2.156270 0.000000 8 H 3.416571 2.486984 0.000000 9 H 2.166929 4.313492 5.003052 0.000000 10 H 1.089521 2.482709 4.313492 2.486985 0.000000 11 C 3.816066 5.356869 4.601435 2.829725 4.707721 12 C 4.269942 4.707721 2.829725 4.601435 5.356870 13 H 4.822352 4.835641 2.649264 5.454157 5.887491 14 H 4.882887 5.269830 3.280313 5.145942 5.964237 15 H 4.411404 5.964238 5.145945 3.280311 5.269830 16 H 4.113295 5.887490 5.454156 2.649265 4.835640 17 S 4.759488 5.760674 4.348153 4.348155 5.760675 18 O 6.098597 7.100691 5.479857 5.479857 7.100691 19 O 4.845549 5.750262 4.570516 4.570521 5.750265 11 12 13 14 15 11 C 0.000000 12 C 2.631565 0.000000 13 H 3.630033 1.105330 0.000000 14 H 3.080905 1.105997 1.746440 0.000000 15 H 1.105997 3.080905 4.162333 3.142140 0.000000 16 H 1.105330 3.630033 4.543071 4.162333 1.746440 17 S 1.788124 1.788124 2.450548 2.445003 2.445003 18 O 2.674926 2.674927 3.216662 2.834840 2.834838 19 O 2.639271 2.639270 2.867660 3.580564 3.580565 16 17 18 19 16 H 0.000000 17 S 2.450548 0.000000 18 O 3.216661 1.443327 0.000000 19 O 2.867662 1.445324 2.487556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637326 0.7217730 0.6446481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5537862340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000361 0.000000 0.000188 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) = -0.924459374664E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-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=7.08D-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 0.000946803 0.000011421 -0.001689157 2 6 0.000538011 -0.000044083 -0.000133912 3 6 0.000222400 -0.000003458 0.001179043 4 6 0.000222397 0.000003467 0.001179053 5 6 0.000538007 0.000044082 -0.000133873 6 6 0.000946797 -0.000011435 -0.001689133 7 1 0.000094836 -0.000004552 -0.000252344 8 1 0.000044627 -0.000003719 -0.000011722 9 1 0.000044627 0.000003719 -0.000011716 10 1 0.000094836 0.000004550 -0.000252340 11 6 0.000245783 -0.000160939 0.001644823 12 6 0.000245787 0.000160955 0.001644828 13 1 0.000028935 -0.000037712 0.000211752 14 1 0.000046915 0.000105028 0.000164760 15 1 0.000046915 -0.000105026 0.000164761 16 1 0.000028934 0.000037715 0.000211751 17 16 -0.001293770 -0.000000001 0.000213641 18 8 0.000661526 0.000000024 -0.002732213 19 8 -0.003704365 -0.000000034 0.000291999 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704365 RMS 0.000841211 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 = 0.003939630 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 = 10.01122 # 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 3.035880 0.697306 0.188437 2 6 0 1.866624 1.413274 -0.115009 3 6 0 0.696789 0.712502 -0.382810 4 6 0 0.696785 -0.712511 -0.382801 5 6 0 1.866616 -1.413286 -0.114993 6 6 0 3.035877 -0.697322 0.188444 7 1 0 3.946694 1.241390 0.436305 8 1 0 1.873446 2.501387 -0.110547 9 1 0 1.873432 -2.501400 -0.110519 10 1 0 3.946687 -1.241408 0.436318 11 6 0 -0.663599 -1.316745 -0.515718 12 6 0 -0.663591 1.316741 -0.515737 13 1 0 -0.763720 2.269408 0.036030 14 1 0 -0.911162 1.578956 -1.561430 15 1 0 -0.911172 -1.578973 -1.561408 16 1 0 -0.763733 -2.269403 0.036062 17 16 0 -1.680500 0.000006 0.138693 18 8 0 -2.990082 0.000005 -0.468446 19 8 0 -1.579049 0.000017 1.580418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404225 0.000000 3 C 2.407883 1.389716 0.000000 4 C 2.790208 2.441146 1.425012 0.000000 5 C 2.431841 2.826560 2.441146 1.389716 0.000000 6 C 1.394628 2.431841 2.790208 2.407883 1.404225 7 H 1.089517 2.158745 3.393015 3.879506 3.417303 8 H 2.166876 1.088144 2.158416 3.433335 3.914682 9 H 3.416487 3.914682 3.433335 2.158416 1.088144 10 H 2.156300 3.417303 3.879507 3.393015 2.158745 11 C 4.270642 3.743741 2.446663 1.494460 2.563570 12 C 3.816497 2.563570 1.494460 2.446663 3.743741 13 H 4.114814 2.770287 2.175424 3.346690 4.528103 14 H 4.406641 3.136188 2.173798 3.037348 4.331483 15 H 4.880842 4.331485 3.037349 2.173798 3.136188 16 H 4.823032 4.528102 3.346690 2.175424 2.770286 17 S 4.767908 3.826719 2.535965 2.535965 3.826720 18 O 6.101634 5.070487 3.756062 3.756062 5.070487 19 O 4.870461 4.091996 3.088905 3.088907 4.091998 6 7 8 9 10 6 C 0.000000 7 H 2.156300 0.000000 8 H 3.416487 2.486965 0.000000 9 H 2.166876 4.313457 5.002787 0.000000 10 H 1.089517 2.482799 4.313457 2.486965 0.000000 11 C 3.816497 5.357724 4.602053 2.829155 4.708162 12 C 4.270642 4.708162 2.829155 4.602053 5.357724 13 H 4.823034 4.837875 2.651404 5.453132 5.888463 14 H 4.880842 5.263426 3.272610 5.148632 5.961891 15 H 4.406640 5.961893 5.148634 3.272608 5.263426 16 H 4.114813 5.888462 5.453131 2.651404 4.837875 17 S 4.767908 5.770174 4.353109 4.353110 5.770175 18 O 6.101634 7.104820 5.480776 5.480775 7.104820 19 O 4.870463 5.777874 4.586495 4.586499 5.777877 11 12 13 14 15 11 C 0.000000 12 C 2.633486 0.000000 13 H 3.629730 1.105462 0.000000 14 H 3.088670 1.106130 1.746523 0.000000 15 H 1.106130 3.088671 4.169363 3.157929 0.000000 16 H 1.105462 3.629730 4.538811 4.169363 1.746523 17 S 1.787784 1.787784 2.449737 2.444460 2.444460 18 O 2.673684 2.673685 3.218909 2.830126 2.830125 19 O 2.639261 2.639260 2.863570 3.579153 3.579154 16 17 18 19 16 H 0.000000 17 S 2.449737 0.000000 18 O 3.218908 1.443476 0.000000 19 O 2.863572 1.445291 2.487741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668648 0.7199038 0.6428163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4507191547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.928705731145E-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=7.18D-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=7.13D-08 Max=9.41D-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 0.000894586 0.000011544 -0.001636004 2 6 0.000514886 -0.000043212 -0.000138382 3 6 0.000217670 -0.000003326 0.001135052 4 6 0.000217668 0.000003336 0.001135062 5 6 0.000514881 0.000043211 -0.000138345 6 6 0.000894580 -0.000011560 -0.001635982 7 1 0.000088681 -0.000004469 -0.000243712 8 1 0.000042723 -0.000003646 -0.000012382 9 1 0.000042722 0.000003646 -0.000012376 10 1 0.000088681 0.000004466 -0.000243708 11 6 0.000238926 -0.000156914 0.001610202 12 6 0.000238929 0.000156932 0.001610209 13 1 0.000028662 -0.000038390 0.000207472 14 1 0.000044691 0.000103017 0.000162916 15 1 0.000044691 -0.000103014 0.000162916 16 1 0.000028662 0.000038392 0.000207470 17 16 -0.001230410 0.000000000 0.000216974 18 8 0.000690713 0.000000016 -0.002645682 19 8 -0.003601943 -0.000000028 0.000258299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601943 RMS 0.000815770 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 = 0.004071410 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 = 10.25552 # 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 3.041505 0.697310 0.178165 2 6 0 1.869796 1.413131 -0.115920 3 6 0 0.698036 0.712418 -0.375712 4 6 0 0.698032 -0.712427 -0.375703 5 6 0 1.869789 -1.413144 -0.115904 6 6 0 3.041502 -0.697326 0.178172 7 1 0 3.954339 1.241434 0.418381 8 1 0 1.876607 2.501255 -0.111514 9 1 0 1.876593 -2.501267 -0.111485 10 1 0 3.954333 -1.241453 0.418394 11 6 0 -0.662044 -1.317708 -0.505533 12 6 0 -0.662037 1.317705 -0.505551 13 1 0 -0.761574 2.267187 0.052046 14 1 0 -0.907998 1.586954 -1.549977 15 1 0 -0.908008 -1.586970 -1.549955 16 1 0 -0.761587 -2.267182 0.052078 17 16 0 -1.683302 0.000006 0.139174 18 8 0 -2.986912 0.000005 -0.481025 19 8 0 -1.596053 0.000017 1.581799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404203 0.000000 3 C 2.408081 1.389789 0.000000 4 C 2.790340 2.441007 1.424844 0.000000 5 C 2.431751 2.826275 2.441007 1.389789 0.000000 6 C 1.394637 2.431751 2.790340 2.408081 1.404203 7 H 1.089514 2.158767 3.393221 3.879649 3.417250 8 H 2.166822 1.088154 2.158418 3.433159 3.914407 9 H 3.416404 3.914407 3.433159 2.158418 1.088153 10 H 2.156331 3.417250 3.879649 3.393221 2.158767 11 C 4.271302 3.744263 2.447056 1.494333 2.563415 12 C 3.816881 2.563415 1.494333 2.447056 3.744263 13 H 4.116289 2.771594 2.175028 3.345373 4.527374 14 H 4.401876 3.130954 2.173260 3.040625 4.332811 15 H 4.878831 4.332812 3.040626 2.173260 3.130954 16 H 4.823652 4.527373 3.345372 2.175028 2.771594 17 S 4.776145 3.832298 2.538387 2.538388 3.832298 18 O 6.104308 5.071276 3.754659 3.754659 5.071276 19 O 4.895238 4.109897 3.098743 3.098744 4.109900 6 7 8 9 10 6 C 0.000000 7 H 2.156331 0.000000 8 H 3.416404 2.486947 0.000000 9 H 2.166822 4.313421 5.002522 0.000000 10 H 1.089514 2.482887 4.313421 2.486947 0.000000 11 C 3.816881 5.358528 4.602660 2.828562 4.708545 12 C 4.271303 4.708545 2.828562 4.602660 5.358529 13 H 4.823653 4.840063 2.653589 5.452048 5.889358 14 H 4.878830 5.257008 3.264835 5.151384 5.959582 15 H 4.401876 5.959583 5.151386 3.264833 5.257008 16 H 4.116288 5.889356 5.452046 2.653590 4.840062 17 S 4.776145 5.779455 4.357986 4.357987 5.779455 18 O 6.104308 7.108519 5.481478 5.481478 7.108519 19 O 4.895239 5.805300 4.602485 4.602489 5.805302 11 12 13 14 15 11 C 0.000000 12 C 2.635414 0.000000 13 H 3.629363 1.105594 0.000000 14 H 3.096517 1.106263 1.746606 0.000000 15 H 1.106263 3.096518 4.176407 3.173924 0.000000 16 H 1.105594 3.629363 4.534369 4.176407 1.746606 17 S 1.787452 1.787452 2.448935 2.443918 2.443917 18 O 2.672448 2.672448 3.221243 2.825412 2.825410 19 O 2.639266 2.639265 2.859469 3.577682 3.577683 16 17 18 19 16 H 0.000000 17 S 2.448935 0.000000 18 O 3.221243 1.443622 0.000000 19 O 2.859470 1.445260 2.487917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698829 0.7180748 0.6410268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3495745765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.932824653484E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=7.28D-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=8.93D-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 0.000844498 0.000011667 -0.001584242 2 6 0.000492040 -0.000042349 -0.000141512 3 6 0.000212554 -0.000003137 0.001092940 4 6 0.000212551 0.000003148 0.001092946 5 6 0.000492035 0.000042347 -0.000141478 6 6 0.000844492 -0.000011684 -0.001584222 7 1 0.000082805 -0.000004396 -0.000235390 8 1 0.000040823 -0.000003575 -0.000012852 9 1 0.000040823 0.000003575 -0.000012847 10 1 0.000082804 0.000004394 -0.000235386 11 6 0.000231931 -0.000152956 0.001575279 12 6 0.000231935 0.000152975 0.001575286 13 1 0.000028322 -0.000039052 0.000203113 14 1 0.000042605 0.000100967 0.000161013 15 1 0.000042605 -0.000100965 0.000161013 16 1 0.000028322 0.000039054 0.000203112 17 16 -0.001169498 0.000000000 0.000218270 18 8 0.000716889 0.000000009 -0.002559782 19 8 -0.003498534 -0.000000022 0.000224741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498534 RMS 0.000790671 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 = 0.004215723 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 = 10.49982 # 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 3.046984 0.697316 0.167907 2 6 0 1.872921 1.412989 -0.116875 3 6 0 0.699289 0.712333 -0.368662 4 6 0 0.699285 -0.712342 -0.368653 5 6 0 1.872913 -1.413002 -0.116859 6 6 0 3.046980 -0.697332 0.167914 7 1 0 3.961758 1.241477 0.400521 8 1 0 1.879720 2.501122 -0.112541 9 1 0 1.879706 -2.501135 -0.112512 10 1 0 3.961752 -1.241496 0.400534 11 6 0 -0.660487 -1.318676 -0.495258 12 6 0 -0.660479 1.318673 -0.495276 13 1 0 -0.759392 2.264873 0.068240 14 1 0 -0.904898 1.595054 -1.538341 15 1 0 -0.904908 -1.595070 -1.538319 16 1 0 -0.759405 -2.264867 0.068272 17 16 0 -1.686043 0.000006 0.139672 18 8 0 -2.983523 0.000005 -0.493580 19 8 0 -1.613081 0.000016 1.583063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404177 0.000000 3 C 2.408278 1.389866 0.000000 4 C 2.790470 2.440869 1.424674 0.000000 5 C 2.431661 2.825991 2.440869 1.389866 0.000000 6 C 1.394648 2.431661 2.790470 2.408278 1.404177 7 H 1.089510 2.158786 3.393426 3.879790 3.417194 8 H 2.166766 1.088163 2.158422 3.432983 3.914133 9 H 3.416323 3.914133 3.432983 2.158422 1.088163 10 H 2.156364 3.417195 3.879790 3.393426 2.158786 11 C 4.271926 3.744773 2.447450 1.494206 2.563240 12 C 3.817222 2.563240 1.494206 2.447450 3.744773 13 H 4.117726 2.772912 2.174630 3.344012 4.526594 14 H 4.397111 3.125698 2.172731 3.043952 4.334194 15 H 4.876852 4.334196 3.043953 2.172732 3.125697 16 H 4.824215 4.526593 3.344012 2.174630 2.772912 17 S 4.784202 3.837781 2.540792 2.540792 3.837781 18 O 6.106621 5.071831 3.753148 3.753148 5.071831 19 O 4.919868 4.127771 3.108646 3.108647 4.127773 6 7 8 9 10 6 C 0.000000 7 H 2.156364 0.000000 8 H 3.416323 2.486930 0.000000 9 H 2.166766 4.313385 5.002258 0.000000 10 H 1.089510 2.482973 4.313385 2.486930 0.000000 11 C 3.817222 5.359287 4.603258 2.827947 4.708874 12 C 4.271926 4.708874 2.827947 4.603258 5.359287 13 H 4.824216 4.842211 2.655825 5.450903 5.890181 14 H 4.876851 5.250575 3.256987 5.154199 5.957309 15 H 4.397111 5.957310 5.154201 3.256985 5.250575 16 H 4.117725 5.890180 5.450901 2.655826 4.842211 17 S 4.784202 5.788519 4.362781 4.362782 5.788520 18 O 6.106621 7.111793 5.481962 5.481962 7.111793 19 O 4.919870 5.832535 4.618470 4.618474 5.832537 11 12 13 14 15 11 C 0.000000 12 C 2.637348 0.000000 13 H 3.628930 1.105725 0.000000 14 H 3.104445 1.106395 1.746692 0.000000 15 H 1.106395 3.104445 4.183463 3.190124 0.000000 16 H 1.105725 3.628929 4.529739 4.183463 1.746692 17 S 1.787127 1.787127 2.448143 2.443378 2.443377 18 O 2.671220 2.671220 3.223666 2.820707 2.820706 19 O 2.639281 2.639280 2.855354 3.576148 3.576148 16 17 18 19 16 H 0.000000 17 S 2.448143 0.000000 18 O 3.223666 1.443767 0.000000 19 O 2.855355 1.445234 2.488083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727923 0.7162861 0.6392792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2504013539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.936818079015E-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=1.17D-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=7.38D-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=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-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 0.000796433 0.000011791 -0.001533723 2 6 0.000469601 -0.000041493 -0.000143547 3 6 0.000207145 -0.000002929 0.001052449 4 6 0.000207143 0.000002940 0.001052457 5 6 0.000469595 0.000041491 -0.000143515 6 6 0.000796427 -0.000011809 -0.001533702 7 1 0.000077193 -0.000004333 -0.000227337 8 1 0.000038943 -0.000003505 -0.000013170 9 1 0.000038942 0.000003504 -0.000013165 10 1 0.000077192 0.000004330 -0.000227333 11 6 0.000224859 -0.000148996 0.001540042 12 6 0.000224861 0.000149016 0.001540049 13 1 0.000027926 -0.000039692 0.000198665 14 1 0.000040638 0.000098858 0.000159043 15 1 0.000040639 -0.000098855 0.000159042 16 1 0.000027925 0.000039694 0.000198663 17 16 -0.001110920 0.000000000 0.000218017 18 8 0.000740210 0.000000006 -0.002474600 19 8 -0.003394750 -0.000000019 0.000191664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394750 RMS 0.000765935 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 = 0.004372097 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 = 10.74412 # 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 3.052318 0.697323 0.157660 2 6 0 1.875994 1.412848 -0.117871 3 6 0 0.700546 0.712247 -0.361656 4 6 0 0.700542 -0.712256 -0.361647 5 6 0 1.875986 -1.412861 -0.117855 6 6 0 3.052314 -0.697339 0.157668 7 1 0 3.968956 1.241519 0.382719 8 1 0 1.882782 2.500991 -0.113622 9 1 0 1.882768 -2.501004 -0.113593 10 1 0 3.968949 -1.241538 0.382732 11 6 0 -0.658928 -1.319646 -0.484896 12 6 0 -0.658920 1.319643 -0.484915 13 1 0 -0.757177 2.262462 0.084610 14 1 0 -0.901859 1.603254 -1.526523 15 1 0 -0.901869 -1.603270 -1.526501 16 1 0 -0.757190 -2.262456 0.084641 17 16 0 -1.688724 0.000006 0.140183 18 8 0 -2.979916 0.000005 -0.506108 19 8 0 -1.630126 0.000016 1.584206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404148 0.000000 3 C 2.408473 1.389946 0.000000 4 C 2.790599 2.440733 1.424502 0.000000 5 C 2.431571 2.825708 2.440733 1.389946 0.000000 6 C 1.394662 2.431571 2.790599 2.408473 1.404148 7 H 1.089507 2.158803 3.393630 3.879929 3.417138 8 H 2.166709 1.088173 2.158427 3.432807 3.913860 9 H 3.416244 3.913860 3.432807 2.158427 1.088173 10 H 2.156398 3.417138 3.879929 3.393630 2.158803 11 C 4.272515 3.745271 2.447845 1.494079 2.563045 12 C 3.817522 2.563045 1.494079 2.447845 3.745272 13 H 4.119133 2.774245 2.174231 3.342609 4.525764 14 H 4.392346 3.120420 2.172213 3.047328 4.335633 15 H 4.874907 4.335635 3.047329 2.172213 3.120419 16 H 4.824726 4.525763 3.342609 2.174230 2.774245 17 S 4.792080 3.843166 2.543175 2.543175 3.843167 18 O 6.108575 5.072151 3.751528 3.751527 5.072151 19 O 4.944345 4.145604 3.118603 3.118604 4.145607 6 7 8 9 10 6 C 0.000000 7 H 2.156398 0.000000 8 H 3.416244 2.486915 0.000000 9 H 2.166709 4.313350 5.001995 0.000000 10 H 1.089507 2.483058 4.313350 2.486915 0.000000 11 C 3.817522 5.360003 4.603846 2.827311 4.709153 12 C 4.272516 4.709153 2.827311 4.603846 5.360003 13 H 4.824727 4.844329 2.658115 5.449697 5.890939 14 H 4.874906 5.244129 3.249068 5.157078 5.955071 15 H 4.392346 5.955072 5.157079 3.249067 5.244129 16 H 4.119132 5.890938 5.449696 2.658116 4.844329 17 S 4.792081 5.797371 4.367493 4.367494 5.797372 18 O 6.108575 7.114647 5.482227 5.482227 7.114647 19 O 4.944346 5.859575 4.634438 4.634441 5.859576 11 12 13 14 15 11 C 0.000000 12 C 2.639289 0.000000 13 H 3.628427 1.105857 0.000000 14 H 3.112450 1.106527 1.746779 0.000000 15 H 1.106527 3.112450 4.190525 3.206524 0.000000 16 H 1.105857 3.628427 4.524918 4.190524 1.746779 17 S 1.786809 1.786809 2.447360 2.442841 2.442841 18 O 2.670003 2.670003 3.226178 2.816022 2.816021 19 O 2.639303 2.639302 2.851225 3.574546 3.574546 16 17 18 19 16 H 0.000000 17 S 2.447360 0.000000 18 O 3.226178 1.443908 0.000000 19 O 2.851226 1.445211 2.488242 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755973 0.7145379 0.6375729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1532333618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.940687940471E-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=1.60D-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=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-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 0.000750376 0.000011804 -0.001484300 2 6 0.000447499 -0.000040644 -0.000144722 3 6 0.000201590 -0.000002584 0.001013406 4 6 0.000201588 0.000002596 0.001013413 5 6 0.000447494 0.000040642 -0.000144692 6 6 0.000750371 -0.000011823 -0.001484282 7 1 0.000071831 -0.000004277 -0.000219522 8 1 0.000037090 -0.000003436 -0.000013367 9 1 0.000037090 0.000003435 -0.000013363 10 1 0.000071830 0.000004274 -0.000219519 11 6 0.000217745 -0.000144981 0.001504513 12 6 0.000217748 0.000145001 0.001504521 13 1 0.000027483 -0.000040306 0.000194127 14 1 0.000038778 0.000096687 0.000157006 15 1 0.000038778 -0.000096684 0.000157006 16 1 0.000027483 0.000040308 0.000194126 17 16 -0.001054575 0.000000000 0.000216568 18 8 0.000760830 0.000000002 -0.002390227 19 8 -0.003291029 -0.000000015 0.000159306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291029 RMS 0.000741572 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 = 0.004540802 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 = 10.98842 # 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 3.057509 0.697331 0.147424 2 6 0 1.879015 1.412707 -0.118904 3 6 0 0.701806 0.712160 -0.354692 4 6 0 0.701801 -0.712169 -0.354683 5 6 0 1.879007 -1.412720 -0.118888 6 6 0 3.057505 -0.697347 0.147432 7 1 0 3.975935 1.241561 0.364970 8 1 0 1.885790 2.500860 -0.114750 9 1 0 1.885776 -2.500873 -0.114721 10 1 0 3.975928 -1.241580 0.364984 11 6 0 -0.657367 -1.320618 -0.474449 12 6 0 -0.657360 1.320615 -0.474467 13 1 0 -0.754932 2.259953 0.101151 14 1 0 -0.898878 1.611553 -1.514524 15 1 0 -0.898888 -1.611568 -1.514501 16 1 0 -0.754945 -2.259946 0.101182 17 16 0 -1.691344 0.000006 0.140706 18 8 0 -2.976094 0.000005 -0.518605 19 8 0 -1.647180 0.000016 1.585223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404115 0.000000 3 C 2.408667 1.390030 0.000000 4 C 2.790727 2.440599 1.424329 0.000000 5 C 2.431482 2.825427 2.440599 1.390030 0.000000 6 C 1.394679 2.431482 2.790727 2.408667 1.404115 7 H 1.089504 2.158819 3.393833 3.880066 3.417079 8 H 2.166651 1.088182 2.158435 3.432631 3.913588 9 H 3.416165 3.913588 3.432631 2.158435 1.088182 10 H 2.156433 3.417079 3.880066 3.393833 2.158819 11 C 4.273072 3.745760 2.448240 1.493952 2.562831 12 C 3.817784 2.562831 1.493952 2.448240 3.745760 13 H 4.120514 2.775596 2.173831 3.341162 4.524884 14 H 4.387581 3.115122 2.171705 3.050752 4.337127 15 H 4.872996 4.337128 3.050753 2.171705 3.115121 16 H 4.825188 4.524884 3.341162 2.173830 2.775596 17 S 4.799782 3.848453 2.545535 2.545535 3.848453 18 O 6.110173 5.072236 3.749797 3.749797 5.072235 19 O 4.968663 4.163388 3.128602 3.128603 4.163390 6 7 8 9 10 6 C 0.000000 7 H 2.156433 0.000000 8 H 3.416165 2.486900 0.000000 9 H 2.166651 4.313314 5.001733 0.000000 10 H 1.089504 2.483141 4.313314 2.486900 0.000000 11 C 3.817784 5.360679 4.604425 2.826656 4.709386 12 C 4.273073 4.709387 2.826656 4.604425 5.360679 13 H 4.825188 4.846424 2.660464 5.448431 5.891636 14 H 4.872995 5.237670 3.241082 5.160019 5.952869 15 H 4.387581 5.952870 5.160020 3.241080 5.237670 16 H 4.120513 5.891635 5.448430 2.660464 4.846424 17 S 4.799782 5.806014 4.372118 4.372119 5.806015 18 O 6.110173 7.117083 5.482271 5.482271 7.117083 19 O 4.968664 5.886414 4.650377 4.650380 5.886416 11 12 13 14 15 11 C 0.000000 12 C 2.641233 0.000000 13 H 3.627853 1.105989 0.000000 14 H 3.120530 1.106659 1.746868 0.000000 15 H 1.106659 3.120530 4.197586 3.223121 0.000000 16 H 1.105989 3.627853 4.519899 4.197586 1.746868 17 S 1.786497 1.786497 2.446587 2.442308 2.442308 18 O 2.668799 2.668799 3.228780 2.811364 2.811363 19 O 2.639328 2.639327 2.847084 3.572875 3.572875 16 17 18 19 16 H 0.000000 17 S 2.446587 0.000000 18 O 3.228779 1.444048 0.000000 19 O 2.847085 1.445192 2.488394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783017 0.7128300 0.6359077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0580944935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000329 0.000000 0.000227 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) = -0.944436170238E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=7.44D-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 0.000706175 0.000011835 -0.001435906 2 6 0.000425927 -0.000039805 -0.000145161 3 6 0.000195875 -0.000002239 0.000975637 4 6 0.000195873 0.000002251 0.000975643 5 6 0.000425922 0.000039802 -0.000145136 6 6 0.000706170 -0.000011854 -0.001435889 7 1 0.000066706 -0.000004225 -0.000211918 8 1 0.000035274 -0.000003368 -0.000013466 9 1 0.000035273 0.000003368 -0.000013462 10 1 0.000066706 0.000004222 -0.000211915 11 6 0.000210626 -0.000140904 0.001468739 12 6 0.000210628 0.000140924 0.001468746 13 1 0.000027002 -0.000040890 0.000189502 14 1 0.000037011 0.000094445 0.000154904 15 1 0.000037011 -0.000094442 0.000154904 16 1 0.000027002 0.000040892 0.000189500 17 16 -0.001000374 0.000000002 0.000214187 18 8 0.000778890 -0.000000002 -0.002306756 19 8 -0.003187698 -0.000000013 0.000127848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187698 RMS 0.000717595 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 = 0.004722339 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 = 11.23272 # 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 3.062557 0.697340 0.137197 2 6 0 1.881983 1.412567 -0.119972 3 6 0 0.703066 0.712073 -0.347766 4 6 0 0.703062 -0.712082 -0.347757 5 6 0 1.881975 -1.412580 -0.119955 6 6 0 3.062553 -0.697357 0.137205 7 1 0 3.982699 1.241601 0.347271 8 1 0 1.888744 2.500730 -0.115920 9 1 0 1.888729 -2.500743 -0.115890 10 1 0 3.982692 -1.241621 0.347285 11 6 0 -0.655806 -1.321592 -0.463917 12 6 0 -0.655799 1.321589 -0.463935 13 1 0 -0.752659 2.257342 0.117860 14 1 0 -0.895953 1.619946 -1.502343 15 1 0 -0.895963 -1.619962 -1.502321 16 1 0 -0.752672 -2.257336 0.117891 17 16 0 -1.693904 0.000006 0.141239 18 8 0 -2.972056 0.000005 -0.531067 19 8 0 -1.664239 0.000016 1.586110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404080 0.000000 3 C 2.408859 1.390117 0.000000 4 C 2.790854 2.440466 1.424155 0.000000 5 C 2.431392 2.825147 2.440466 1.390117 0.000000 6 C 1.394697 2.431392 2.790854 2.408859 1.404080 7 H 1.089501 2.158832 3.394034 3.880201 3.417020 8 H 2.166592 1.088192 2.158443 3.432456 3.913318 9 H 3.416089 3.913318 3.432456 2.158443 1.088192 10 H 2.156468 3.417020 3.880201 3.394034 2.158832 11 C 4.273599 3.746238 2.448636 1.493827 2.562601 12 C 3.818012 2.562601 1.493827 2.448636 3.746238 13 H 4.121875 2.776967 2.173430 3.339671 4.523956 14 H 4.382818 3.109804 2.171208 3.054222 4.338674 15 H 4.871118 4.338675 3.054223 2.171208 3.109804 16 H 4.825604 4.523955 3.339671 2.173430 2.776967 17 S 4.807308 3.853638 2.547868 2.547868 3.853639 18 O 6.111417 5.072083 3.747955 3.747955 5.072083 19 O 4.992816 4.181113 3.138636 3.138636 4.181114 6 7 8 9 10 6 C 0.000000 7 H 2.156468 0.000000 8 H 3.416089 2.486886 0.000000 9 H 2.166592 4.313278 5.001473 0.000000 10 H 1.089501 2.483222 4.313278 2.486886 0.000000 11 C 3.818012 5.361317 4.604995 2.825984 4.709577 12 C 4.273599 4.709577 2.825984 4.604995 5.361317 13 H 4.825605 4.848502 2.662874 5.447104 5.892277 14 H 4.871117 5.231201 3.233030 5.163021 5.950703 15 H 4.382818 5.950704 5.163022 3.233029 5.231200 16 H 4.121874 5.892276 5.447104 2.662875 4.848502 17 S 4.807309 5.814450 4.376656 4.376657 5.814451 18 O 6.111417 7.119106 5.482094 5.482094 7.119106 19 O 4.992816 5.913050 4.666279 4.666282 5.913052 11 12 13 14 15 11 C 0.000000 12 C 2.643181 0.000000 13 H 3.627204 1.106120 0.000000 14 H 3.128681 1.106789 1.746958 0.000000 15 H 1.106789 3.128681 4.204641 3.239908 0.000000 16 H 1.106120 3.627204 4.514678 4.204641 1.746958 17 S 1.786192 1.786192 2.445824 2.441781 2.441781 18 O 2.667609 2.667610 3.231471 2.806741 2.806740 19 O 2.639355 2.639354 2.842931 3.571131 3.571132 16 17 18 19 16 H 0.000000 17 S 2.445824 0.000000 18 O 3.231470 1.444184 0.000000 19 O 2.842932 1.445176 2.488539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809089 0.7111625 0.6342831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9650028489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.948064703082E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-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=1.97D-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 0.000663798 0.000011814 -0.001388452 2 6 0.000404840 -0.000038970 -0.000145015 3 6 0.000190080 -0.000001837 0.000939032 4 6 0.000190078 0.000001849 0.000939036 5 6 0.000404835 0.000038967 -0.000144993 6 6 0.000663793 -0.000011832 -0.001388438 7 1 0.000061812 -0.000004178 -0.000204509 8 1 0.000033499 -0.000003300 -0.000013488 9 1 0.000033498 0.000003300 -0.000013485 10 1 0.000061811 0.000004175 -0.000204507 11 6 0.000203522 -0.000136765 0.001432753 12 6 0.000203525 0.000136784 0.001432760 13 1 0.000026489 -0.000041442 0.000184795 14 1 0.000035333 0.000092140 0.000152737 15 1 0.000035332 -0.000092137 0.000152737 16 1 0.000026489 0.000041444 0.000184794 17 16 -0.000948215 0.000000001 0.000211113 18 8 0.000794484 -0.000000004 -0.002224301 19 8 -0.003085002 -0.000000009 0.000097432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085002 RMS 0.000694009 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 = 0.004915786 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 = 11.47702 # 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 3.067463 0.697351 0.126979 2 6 0 1.884895 1.412428 -0.121071 3 6 0 0.704326 0.711986 -0.340877 4 6 0 0.704322 -0.711995 -0.340868 5 6 0 1.884887 -1.412441 -0.121054 6 6 0 3.067459 -0.697367 0.126987 7 1 0 3.989251 1.241641 0.329619 8 1 0 1.891640 2.500601 -0.117129 9 1 0 1.891625 -2.500614 -0.117099 10 1 0 3.989244 -1.241661 0.329633 11 6 0 -0.654246 -1.322565 -0.453303 12 6 0 -0.654238 1.322563 -0.453321 13 1 0 -0.750359 2.254628 0.134732 14 1 0 -0.893082 1.628432 -1.489982 15 1 0 -0.893092 -1.628447 -1.489959 16 1 0 -0.750372 -2.254622 0.134763 17 16 0 -1.696405 0.000006 0.141780 18 8 0 -2.967805 0.000005 -0.543492 19 8 0 -1.681297 0.000016 1.586864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404042 0.000000 3 C 2.409050 1.390207 0.000000 4 C 2.790980 2.440335 1.423981 0.000000 5 C 2.431302 2.824870 2.440335 1.390207 0.000000 6 C 1.394718 2.431302 2.790980 2.409050 1.404042 7 H 1.089498 2.158843 3.394234 3.880335 3.416959 8 H 2.166532 1.088201 2.158453 3.432281 3.913050 9 H 3.416013 3.913050 3.432281 2.158453 1.088201 10 H 2.156505 3.416959 3.880335 3.394234 2.158843 11 C 4.274097 3.746706 2.449032 1.493702 2.562354 12 C 3.818206 2.562354 1.493702 2.449032 3.746706 13 H 4.123220 2.778363 2.173030 3.338135 4.522980 14 H 4.378058 3.104469 2.170720 3.057738 4.340274 15 H 4.869274 4.340275 3.057738 2.170721 3.104468 16 H 4.825979 4.522979 3.338135 2.173030 2.778363 17 S 4.814660 3.858722 2.550174 2.550174 3.858723 18 O 6.112307 5.071694 3.746001 3.746001 5.071694 19 O 5.016799 4.198771 3.148696 3.148697 4.198772 6 7 8 9 10 6 C 0.000000 7 H 2.156505 0.000000 8 H 3.416013 2.486873 0.000000 9 H 2.166532 4.313243 5.001215 0.000000 10 H 1.089498 2.483302 4.313243 2.486873 0.000000 11 C 3.818206 5.361920 4.605556 2.825295 4.709727 12 C 4.274098 4.709727 2.825295 4.605556 5.361920 13 H 4.825980 4.850570 2.665351 5.445717 5.892865 14 H 4.869273 5.224722 3.224915 5.166084 5.948574 15 H 4.378058 5.948575 5.166085 3.224914 5.224722 16 H 4.123220 5.892864 5.445716 2.665351 4.850570 17 S 4.814661 5.822682 4.381104 4.381105 5.822682 18 O 6.112307 7.120717 5.481694 5.481694 7.120717 19 O 5.016799 5.939479 4.682136 4.682138 5.939480 11 12 13 14 15 11 C 0.000000 12 C 2.645129 0.000000 13 H 3.626477 1.106251 0.000000 14 H 3.136899 1.106918 1.747050 0.000000 15 H 1.106918 3.136899 4.211683 3.256879 0.000000 16 H 1.106251 3.626477 4.509250 4.211682 1.747050 17 S 1.785893 1.785893 2.445071 2.441259 2.441259 18 O 2.666436 2.666437 3.234251 2.802159 2.802159 19 O 2.639382 2.639382 2.838769 3.569314 3.569314 16 17 18 19 16 H 0.000000 17 S 2.445071 0.000000 18 O 3.234251 1.444318 0.000000 19 O 2.838770 1.445163 2.488679 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834217 0.7095350 0.6326988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8739702321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.951575477071E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.000623140 0.000011813 -0.001341906 2 6 0.000384338 -0.000038144 -0.000144367 3 6 0.000184198 -0.000001442 0.000903482 4 6 0.000184197 0.000001454 0.000903486 5 6 0.000384335 0.000038141 -0.000144349 6 6 0.000623137 -0.000011832 -0.001341895 7 1 0.000057136 -0.000004135 -0.000197273 8 1 0.000031767 -0.000003234 -0.000013443 9 1 0.000031767 0.000003234 -0.000013441 10 1 0.000057136 0.000004132 -0.000197271 11 6 0.000196450 -0.000132553 0.001396616 12 6 0.000196452 0.000132572 0.001396622 13 1 0.000025950 -0.000041961 0.000180015 14 1 0.000033731 0.000089772 0.000150513 15 1 0.000033731 -0.000089770 0.000150513 16 1 0.000025950 0.000041962 0.000180013 17 16 -0.000898042 0.000000001 0.000207465 18 8 0.000807762 -0.000000007 -0.002142916 19 8 -0.002983135 -0.000000005 0.000068138 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983135 RMS 0.000670822 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 = 0.005123819 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 = 11.72132 # 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 3.072229 0.697362 0.116769 2 6 0 1.887750 1.412291 -0.122201 3 6 0 0.705586 0.711899 -0.334024 4 6 0 0.705581 -0.711907 -0.334015 5 6 0 1.887742 -1.412304 -0.122184 6 6 0 3.072225 -0.697379 0.116777 7 1 0 3.995592 1.241680 0.312010 8 1 0 1.894477 2.500473 -0.118372 9 1 0 1.894463 -2.500486 -0.118342 10 1 0 3.995585 -1.241700 0.312025 11 6 0 -0.652686 -1.323539 -0.442607 12 6 0 -0.652678 1.323537 -0.442625 13 1 0 -0.748035 2.251809 0.151763 14 1 0 -0.890263 1.637007 -1.477440 15 1 0 -0.890273 -1.637022 -1.477417 16 1 0 -0.748048 -2.251802 0.151794 17 16 0 -1.698847 0.000006 0.142328 18 8 0 -2.963341 0.000005 -0.555875 19 8 0 -1.698351 0.000016 1.587483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404002 0.000000 3 C 2.409238 1.390299 0.000000 4 C 2.791105 2.440206 1.423806 0.000000 5 C 2.431213 2.824594 2.440206 1.390299 0.000000 6 C 1.394741 2.431213 2.791105 2.409238 1.404002 7 H 1.089495 2.158853 3.394432 3.880467 3.416897 8 H 2.166472 1.088210 2.158464 3.432108 3.912784 9 H 3.415940 3.912784 3.432108 2.158464 1.088210 10 H 2.156542 3.416897 3.880467 3.394432 2.158853 11 C 4.274568 3.747164 2.449428 1.493578 2.562094 12 C 3.818370 2.562094 1.493578 2.449428 3.747164 13 H 4.124554 2.779786 2.172631 3.336554 4.521956 14 H 4.373303 3.099117 2.170244 3.061297 4.341926 15 H 4.867464 4.341927 3.061297 2.170244 3.099117 16 H 4.826314 4.521955 3.336554 2.172630 2.779786 17 S 4.821839 3.863703 2.552450 2.552450 3.863704 18 O 6.112844 5.071066 3.743933 3.743933 5.071066 19 O 5.040607 4.216356 3.158778 3.158778 4.216357 6 7 8 9 10 6 C 0.000000 7 H 2.156542 0.000000 8 H 3.415940 2.486860 0.000000 9 H 2.166472 4.313207 5.000959 0.000000 10 H 1.089495 2.483380 4.313207 2.486860 0.000000 11 C 3.818370 5.362489 4.606109 2.824592 4.709840 12 C 4.274569 4.709840 2.824592 4.606109 5.362489 13 H 4.826315 4.852632 2.667897 5.444268 5.893404 14 H 4.867463 5.218237 3.216741 5.169206 5.946482 15 H 4.373303 5.946483 5.169207 3.216740 5.218237 16 H 4.124554 5.893404 5.444267 2.667898 4.852632 17 S 4.821839 5.830710 4.385462 4.385463 5.830711 18 O 6.112844 7.121919 5.481072 5.481072 7.121919 19 O 5.040608 5.965697 4.697940 4.697942 5.965698 11 12 13 14 15 11 C 0.000000 12 C 2.647075 0.000000 13 H 3.625669 1.106381 0.000000 14 H 3.145179 1.107047 1.747144 0.000000 15 H 1.107047 3.145179 4.218704 3.274028 0.000000 16 H 1.106381 3.625669 4.503610 4.218703 1.747144 17 S 1.785601 1.785601 2.444330 2.440743 2.440743 18 O 2.665281 2.665281 3.237121 2.797625 2.797625 19 O 2.639408 2.639408 2.834600 3.567421 3.567421 16 17 18 19 16 H 0.000000 17 S 2.444330 0.000000 18 O 3.237121 1.444449 0.000000 19 O 2.834601 1.445155 2.488812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858425 0.7079476 0.6311545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7850072468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.954970434207E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=6.75D-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 0.000584132 0.000011854 -0.001296224 2 6 0.000364464 -0.000037327 -0.000143296 3 6 0.000178244 -0.000001088 0.000868915 4 6 0.000178243 0.000001098 0.000868919 5 6 0.000364461 0.000037324 -0.000143279 6 6 0.000584127 -0.000011872 -0.001296210 7 1 0.000052672 -0.000004094 -0.000190206 8 1 0.000030083 -0.000003168 -0.000013350 9 1 0.000030082 0.000003168 -0.000013346 10 1 0.000052672 0.000004091 -0.000190203 11 6 0.000189435 -0.000128299 0.001360364 12 6 0.000189436 0.000128317 0.001360369 13 1 0.000025389 -0.000042444 0.000175170 14 1 0.000032202 0.000087344 0.000148233 15 1 0.000032202 -0.000087341 0.000148233 16 1 0.000025389 0.000042445 0.000175168 17 16 -0.000849794 0.000000002 0.000203379 18 8 0.000818803 -0.000000007 -0.002062695 19 8 -0.002882241 -0.000000006 0.000040060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882241 RMS 0.000648037 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 = 0.005345478 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 = 11.96562 # 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 3.076855 0.697374 0.106568 2 6 0 1.890548 1.412154 -0.123359 3 6 0 0.706842 0.711812 -0.327206 4 6 0 0.706838 -0.711820 -0.327196 5 6 0 1.890540 -1.412167 -0.123342 6 6 0 3.076851 -0.697391 0.106576 7 1 0 4.001726 1.241718 0.294446 8 1 0 1.897255 2.500346 -0.119647 9 1 0 1.897241 -2.500359 -0.119617 10 1 0 4.001719 -1.241738 0.294460 11 6 0 -0.651128 -1.324510 -0.431831 12 6 0 -0.651120 1.324508 -0.431849 13 1 0 -0.745687 2.248880 0.168950 14 1 0 -0.887496 1.645666 -1.464717 15 1 0 -0.887506 -1.645681 -1.464695 16 1 0 -0.745700 -2.248873 0.168981 17 16 0 -1.701230 0.000006 0.142883 18 8 0 -2.958665 0.000005 -0.568215 19 8 0 -1.715395 0.000016 1.587963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403959 0.000000 3 C 2.409424 1.390393 0.000000 4 C 2.791229 2.440079 1.423632 0.000000 5 C 2.431125 2.824322 2.440079 1.390393 0.000000 6 C 1.394766 2.431125 2.791229 2.409424 1.403959 7 H 1.089493 2.158861 3.394629 3.880597 3.416835 8 H 2.166411 1.088219 2.158476 3.431936 3.912521 9 H 3.415867 3.912521 3.431936 2.158476 1.088219 10 H 2.156579 3.416835 3.880597 3.394629 2.158861 11 C 4.275014 3.747613 2.449824 1.493456 2.561820 12 C 3.818506 2.561820 1.493456 2.449824 3.747613 13 H 4.125880 2.781239 2.172232 3.334927 4.520884 14 H 4.368555 3.093752 2.169777 3.064898 4.343630 15 H 4.865689 4.343631 3.064898 2.169777 3.093751 16 H 4.826613 4.520884 3.334927 2.172232 2.781239 17 S 4.828844 3.868580 2.554694 2.554694 3.868581 18 O 6.113031 5.070200 3.741751 3.741751 5.070200 19 O 5.064237 4.233861 3.168873 3.168874 4.233863 6 7 8 9 10 6 C 0.000000 7 H 2.156579 0.000000 8 H 3.415867 2.486848 0.000000 9 H 2.166411 4.313171 5.000706 0.000000 10 H 1.089493 2.483456 4.313171 2.486848 0.000000 11 C 3.818506 5.363026 4.606652 2.823877 4.709918 12 C 4.275014 4.709918 2.823877 4.606652 5.363026 13 H 4.826614 4.854694 2.670518 5.442758 5.893897 14 H 4.865689 5.211748 3.208509 5.172387 5.944429 15 H 4.368555 5.944429 5.172388 3.208508 5.211748 16 H 4.125880 5.893897 5.442757 2.670518 4.854693 17 S 4.828844 5.838537 4.389728 4.389729 5.838538 18 O 6.113031 7.122715 5.480226 5.480226 7.122715 19 O 5.064238 5.991701 4.713685 4.713687 5.991702 11 12 13 14 15 11 C 0.000000 12 C 2.649019 0.000000 13 H 3.624776 1.106511 0.000000 14 H 3.153518 1.107174 1.747240 0.000000 15 H 1.107174 3.153518 4.225697 3.291348 0.000000 16 H 1.106511 3.624776 4.497754 4.225697 1.747240 17 S 1.785316 1.785316 2.443599 2.440233 2.440233 18 O 2.664145 2.664145 3.240081 2.793145 2.793144 19 O 2.639432 2.639432 2.830428 3.565451 3.565451 16 17 18 19 16 H 0.000000 17 S 2.443599 0.000000 18 O 3.240081 1.444577 0.000000 19 O 2.830428 1.445149 2.488940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881738 0.7064001 0.6296498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6981210192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.958251519637E-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=1.21D-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=3.18D-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 0.000546810 0.000011779 -0.001251352 2 6 0.000345048 -0.000036516 -0.000141903 3 6 0.000172326 -0.000000613 0.000835293 4 6 0.000172325 0.000000625 0.000835297 5 6 0.000345044 0.000036514 -0.000141886 6 6 0.000546808 -0.000011797 -0.001251341 7 1 0.000048412 -0.000004055 -0.000183296 8 1 0.000028448 -0.000003104 -0.000013214 9 1 0.000028447 0.000003103 -0.000013212 10 1 0.000048412 0.000004053 -0.000183294 11 6 0.000182478 -0.000123990 0.001324043 12 6 0.000182479 0.000124008 0.001324049 13 1 0.000024811 -0.000042891 0.000170266 14 1 0.000030739 0.000084865 0.000145903 15 1 0.000030739 -0.000084863 0.000145903 16 1 0.000024811 0.000042893 0.000170264 17 16 -0.000803408 0.000000002 0.000198943 18 8 0.000827713 -0.000000008 -0.001983688 19 8 -0.002782443 -0.000000004 0.000013226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782443 RMS 0.000625657 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 = 0.005582431 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 = 12.20992 # 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 3.081341 0.697387 0.096374 2 6 0 1.893287 1.412019 -0.124544 3 6 0 0.708096 0.711725 -0.320421 4 6 0 0.708092 -0.711733 -0.320411 5 6 0 1.893279 -1.412032 -0.124527 6 6 0 3.081337 -0.697404 0.096383 7 1 0 4.007653 1.241755 0.276923 8 1 0 1.899972 2.500221 -0.120952 9 1 0 1.899957 -2.500234 -0.120922 10 1 0 4.007646 -1.241775 0.276938 11 6 0 -0.649571 -1.325479 -0.420977 12 6 0 -0.649564 1.325477 -0.420995 13 1 0 -0.743316 2.245841 0.186288 14 1 0 -0.884779 1.654408 -1.451814 15 1 0 -0.884790 -1.654423 -1.451792 16 1 0 -0.743329 -2.245834 0.186319 17 16 0 -1.703553 0.000006 0.143443 18 8 0 -2.953777 0.000005 -0.580507 19 8 0 -1.732427 0.000016 1.588302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403914 0.000000 3 C 2.409608 1.390488 0.000000 4 C 2.791351 2.439954 1.423458 0.000000 5 C 2.431037 2.824052 2.439954 1.390488 0.000000 6 C 1.394792 2.431037 2.791351 2.409608 1.403914 7 H 1.089490 2.158867 3.394824 3.880725 3.416771 8 H 2.166350 1.088228 2.158489 3.431765 3.912260 9 H 3.415796 3.912260 3.431765 2.158489 1.088228 10 H 2.156617 3.416771 3.880725 3.394824 2.158867 11 C 4.275435 3.748053 2.450219 1.493334 2.561535 12 C 3.818614 2.561535 1.493334 2.450219 3.748053 13 H 4.127202 2.782724 2.171835 3.333253 4.519765 14 H 4.363815 3.088374 2.169322 3.068540 4.345383 15 H 4.863951 4.345384 3.068540 2.169322 3.088373 16 H 4.826877 4.519765 3.333253 2.171835 2.782724 17 S 4.835676 3.873352 2.556905 2.556905 3.873353 18 O 6.112868 5.069094 3.739452 3.739452 5.069094 19 O 5.087684 4.251282 3.178978 3.178979 4.251283 6 7 8 9 10 6 C 0.000000 7 H 2.156617 0.000000 8 H 3.415796 2.486837 0.000000 9 H 2.166350 4.313136 5.000454 0.000000 10 H 1.089490 2.483530 4.313136 2.486837 0.000000 11 C 3.818614 5.363534 4.607186 2.823150 4.709964 12 C 4.275435 4.709964 2.823150 4.607186 5.363534 13 H 4.826878 4.856760 2.673215 5.441186 5.894347 14 H 4.863950 5.205258 3.200224 5.175624 5.942414 15 H 4.363815 5.942415 5.175625 3.200223 5.205258 16 H 4.127202 5.894347 5.441185 2.673216 4.856759 17 S 4.835676 5.846164 4.393901 4.393902 5.846164 18 O 6.112868 7.123106 5.479156 5.479155 7.123106 19 O 5.087685 6.017487 4.729365 4.729367 6.017487 11 12 13 14 15 11 C 0.000000 12 C 2.650956 0.000000 13 H 3.623795 1.106640 0.000000 14 H 3.161910 1.107299 1.747337 0.000000 15 H 1.107299 3.161911 4.232656 3.308831 0.000000 16 H 1.106640 3.623795 4.491675 4.232656 1.747337 17 S 1.785037 1.785037 2.442881 2.439730 2.439730 18 O 2.663028 2.663028 3.243130 2.788723 2.788723 19 O 2.639454 2.639453 2.826254 3.563401 3.563401 16 17 18 19 16 H 0.000000 17 S 2.442881 0.000000 18 O 3.243130 1.444702 0.000000 19 O 2.826254 1.445147 2.489062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904175 0.7048923 0.6281844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6133179936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.961420680665E-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=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-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 0.000511046 0.000011736 -0.001207297 2 6 0.000326261 -0.000035716 -0.000140203 3 6 0.000166380 -0.000000172 0.000802554 4 6 0.000166379 0.000000183 0.000802557 5 6 0.000326259 0.000035713 -0.000140189 6 6 0.000511043 -0.000011753 -0.001207287 7 1 0.000044350 -0.000004018 -0.000176535 8 1 0.000026862 -0.000003040 -0.000013044 9 1 0.000026862 0.000003039 -0.000013042 10 1 0.000044350 0.000004015 -0.000176534 11 6 0.000175594 -0.000119649 0.001287693 12 6 0.000175595 0.000119667 0.001287698 13 1 0.000024219 -0.000043301 0.000165311 14 1 0.000029340 0.000082337 0.000143525 15 1 0.000029339 -0.000082335 0.000143525 16 1 0.000024219 0.000043303 0.000165310 17 16 -0.000758832 0.000000001 0.000194233 18 8 0.000834570 -0.000000009 -0.001905957 19 8 -0.002683835 -0.000000002 -0.000012317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683835 RMS 0.000603683 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 = 0.005835265 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 = 12.45421 # 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 3.085687 0.697401 0.086190 2 6 0 1.895967 1.411886 -0.125756 3 6 0 0.709345 0.711638 -0.313668 4 6 0 0.709341 -0.711646 -0.313659 5 6 0 1.895958 -1.411899 -0.125739 6 6 0 3.085683 -0.697418 0.086198 7 1 0 4.013376 1.241791 0.259442 8 1 0 1.902627 2.500097 -0.122286 9 1 0 1.902612 -2.500110 -0.122255 10 1 0 4.013369 -1.241812 0.259457 11 6 0 -0.648017 -1.326444 -0.410045 12 6 0 -0.648009 1.326443 -0.410063 13 1 0 -0.740925 2.242689 0.203774 14 1 0 -0.882112 1.663228 -1.438731 15 1 0 -0.882122 -1.663243 -1.438708 16 1 0 -0.740938 -2.242682 0.203804 17 16 0 -1.705817 0.000006 0.144009 18 8 0 -2.948678 0.000005 -0.592750 19 8 0 -1.749442 0.000016 1.588499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403868 0.000000 3 C 2.409790 1.390586 0.000000 4 C 2.791472 2.439831 1.423284 0.000000 5 C 2.430949 2.823785 2.439831 1.390586 0.000000 6 C 1.394819 2.430949 2.791472 2.409790 1.403868 7 H 1.089488 2.158873 3.395016 3.880851 3.416708 8 H 2.166288 1.088237 2.158502 3.431595 3.912003 9 H 3.415727 3.912003 3.431595 2.158502 1.088237 10 H 2.156655 3.416708 3.880851 3.395016 2.158873 11 C 4.275833 3.748483 2.450612 1.493214 2.561239 12 C 3.818697 2.561239 1.493214 2.450612 3.748483 13 H 4.128523 2.784245 2.171439 3.331532 4.518600 14 H 4.359086 3.082985 2.168877 3.072220 4.347187 15 H 4.862249 4.347187 3.072221 2.168877 3.082985 16 H 4.827109 4.518599 3.331532 2.171439 2.784245 17 S 4.842336 3.878018 2.559082 2.559082 3.878019 18 O 6.112355 5.067748 3.737036 3.737036 5.067748 19 O 5.110944 4.268612 3.189088 3.189088 4.268613 6 7 8 9 10 6 C 0.000000 7 H 2.156655 0.000000 8 H 3.415727 2.486827 0.000000 9 H 2.166288 4.313101 5.000206 0.000000 10 H 1.089488 2.483603 4.313101 2.486827 0.000000 11 C 3.818697 5.364013 4.607711 2.822415 4.709980 12 C 4.275833 4.709980 2.822415 4.607712 5.364013 13 H 4.827109 4.858834 2.675993 5.439552 5.894756 14 H 4.862248 5.198769 3.191887 5.178917 5.940440 15 H 4.359086 5.940441 5.178918 3.191887 5.198769 16 H 4.128523 5.894756 5.439551 2.675994 4.858834 17 S 4.842336 5.853591 4.397981 4.397981 5.853591 18 O 6.112355 7.123093 5.477860 5.477860 7.123093 19 O 5.110945 6.043051 4.744975 4.744977 6.043051 11 12 13 14 15 11 C 0.000000 12 C 2.652887 0.000000 13 H 3.622722 1.106768 0.000000 14 H 3.170353 1.107423 1.747435 0.000000 15 H 1.107423 3.170353 4.239574 3.326471 0.000000 16 H 1.106768 3.622722 4.485370 4.239573 1.747435 17 S 1.784765 1.784765 2.442174 2.439234 2.439234 18 O 2.661933 2.661933 3.246268 2.784365 2.784365 19 O 2.639472 2.639471 2.822083 3.561272 3.561272 16 17 18 19 16 H 0.000000 17 S 2.442174 0.000000 18 O 3.246268 1.444823 0.000000 19 O 2.822083 1.445149 2.489179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925758 0.7034241 0.6267582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5306034004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000291 0.000000 0.000272 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) = -0.964479865294E-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=1.22D-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 0.000476821 0.000011677 -0.001164036 2 6 0.000308055 -0.000034924 -0.000138249 3 6 0.000160448 0.000000282 0.000770669 4 6 0.000160447 -0.000000272 0.000770671 5 6 0.000308053 0.000034922 -0.000138238 6 6 0.000476819 -0.000011694 -0.001164029 7 1 0.000040479 -0.000003982 -0.000169921 8 1 0.000025327 -0.000002976 -0.000012845 9 1 0.000025327 0.000002976 -0.000012844 10 1 0.000040479 0.000003979 -0.000169919 11 6 0.000168791 -0.000115284 0.001251350 12 6 0.000168792 0.000115301 0.001251353 13 1 0.000023615 -0.000043673 0.000160312 14 1 0.000028000 0.000079764 0.000141103 15 1 0.000028000 -0.000079762 0.000141103 16 1 0.000023615 0.000043674 0.000160310 17 16 -0.000716022 0.000000002 0.000189306 18 8 0.000839457 -0.000000010 -0.001829548 19 8 -0.002586502 -0.000000001 -0.000036547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586502 RMS 0.000582116 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 = 0.006105241 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 = 12.69851 # 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 3.089895 0.697415 0.076014 2 6 0 1.898585 1.411754 -0.126993 3 6 0 0.710589 0.711552 -0.306948 4 6 0 0.710585 -0.711560 -0.306939 5 6 0 1.898577 -1.411767 -0.126975 6 6 0 3.089891 -0.697433 0.076022 7 1 0 4.018895 1.241827 0.242003 8 1 0 1.905219 2.499974 -0.123645 9 1 0 1.905204 -2.499987 -0.123614 10 1 0 4.018888 -1.241847 0.242017 11 6 0 -0.646466 -1.327405 -0.399037 12 6 0 -0.646458 1.327403 -0.399055 13 1 0 -0.738514 2.239421 0.221402 14 1 0 -0.879493 1.672123 -1.425467 15 1 0 -0.879503 -1.672138 -1.425444 16 1 0 -0.738527 -2.239413 0.221433 17 16 0 -1.708023 0.000006 0.144579 18 8 0 -2.943368 0.000004 -0.604940 19 8 0 -1.766436 0.000016 1.588551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403820 0.000000 3 C 2.409970 1.390684 0.000000 4 C 2.791591 2.439711 1.423112 0.000000 5 C 2.430862 2.823521 2.439711 1.390684 0.000000 6 C 1.394848 2.430862 2.791591 2.409970 1.403820 7 H 1.089485 2.158876 3.395206 3.880976 3.416644 8 H 2.166227 1.088245 2.158517 3.431428 3.911748 9 H 3.415659 3.911748 3.431428 2.158517 1.088245 10 H 2.156693 3.416644 3.880976 3.395206 2.158876 11 C 4.276209 3.748904 2.451004 1.493096 2.560933 12 C 3.818758 2.560933 1.493096 2.451004 3.748904 13 H 4.129846 2.785804 2.171045 3.329763 4.517387 14 H 4.354370 3.077588 2.168443 3.075939 4.349038 15 H 4.860584 4.349039 3.075939 2.168443 3.077588 16 H 4.827310 4.517387 3.329762 2.171045 2.785804 17 S 4.848824 3.882577 2.561222 2.561222 3.882577 18 O 6.111493 5.066161 3.734502 3.734502 5.066161 19 O 5.134013 4.285846 3.199197 3.199197 4.285847 6 7 8 9 10 6 C 0.000000 7 H 2.156693 0.000000 8 H 3.415659 2.486818 0.000000 9 H 2.166227 4.313066 4.999961 0.000000 10 H 1.089485 2.483674 4.313066 2.486818 0.000000 11 C 3.818757 5.364464 4.608228 2.821671 4.709968 12 C 4.276209 4.709968 2.821671 4.608228 5.364464 13 H 4.827310 4.860922 2.678855 5.437855 5.895127 14 H 4.860584 5.192285 3.183504 5.182264 5.938507 15 H 4.354370 5.938508 5.182265 3.183503 5.192284 16 H 4.129846 5.895127 5.437854 2.678856 4.860921 17 S 4.848824 5.860819 4.401965 4.401966 5.860819 18 O 6.111493 7.122678 5.476339 5.476339 7.122678 19 O 5.134013 6.068389 4.760510 4.760512 6.068390 11 12 13 14 15 11 C 0.000000 12 C 2.654808 0.000000 13 H 3.621555 1.106896 0.000000 14 H 3.178840 1.107546 1.747535 0.000000 15 H 1.107546 3.178841 4.246442 3.344261 0.000000 16 H 1.106896 3.621555 4.478834 4.246442 1.747535 17 S 1.784500 1.784500 2.441481 2.438745 2.438745 18 O 2.660859 2.660859 3.249494 2.780077 2.780076 19 O 2.639486 2.639486 2.817917 3.559061 3.559061 16 17 18 19 16 H 0.000000 17 S 2.441481 0.000000 18 O 3.249494 1.444942 0.000000 19 O 2.817917 1.445154 2.489291 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946505 0.7019954 0.6253709 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4499817321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.967431020592E-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=1.22D-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 0.000444091 0.000011611 -0.001121563 2 6 0.000290439 -0.000034143 -0.000136073 3 6 0.000154539 0.000000743 0.000739608 4 6 0.000154538 -0.000000733 0.000739610 5 6 0.000290437 0.000034141 -0.000136063 6 6 0.000444089 -0.000011627 -0.001121557 7 1 0.000036794 -0.000003947 -0.000163448 8 1 0.000023844 -0.000002914 -0.000012623 9 1 0.000023844 0.000002914 -0.000012621 10 1 0.000036794 0.000003944 -0.000163447 11 6 0.000162076 -0.000110906 0.001215045 12 6 0.000162077 0.000110922 0.001215049 13 1 0.000023001 -0.000044004 0.000155275 14 1 0.000026718 0.000077152 0.000138639 15 1 0.000026718 -0.000077150 0.000138639 16 1 0.000023001 0.000044005 0.000155274 17 16 -0.000674933 0.000000001 0.000184207 18 8 0.000842447 -0.000000010 -0.001754500 19 8 -0.002490512 0.000000000 -0.000059450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490512 RMS 0.000560958 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 = 0.006393409 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 = 12.94281 # 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 3.093964 0.697430 0.065847 2 6 0 1.901143 1.411624 -0.128254 3 6 0 0.711828 0.711466 -0.300260 4 6 0 0.711823 -0.711474 -0.300251 5 6 0 1.901134 -1.411637 -0.128236 6 6 0 3.093960 -0.697448 0.065855 7 1 0 4.024213 1.241861 0.224604 8 1 0 1.907747 2.499853 -0.125030 9 1 0 1.907732 -2.499866 -0.124999 10 1 0 4.024206 -1.241882 0.224620 11 6 0 -0.644918 -1.328359 -0.387955 12 6 0 -0.644910 1.328358 -0.387973 13 1 0 -0.736083 2.236035 0.239170 14 1 0 -0.876923 1.681090 -1.412022 15 1 0 -0.876933 -1.681104 -1.411999 16 1 0 -0.736096 -2.236027 0.239200 17 16 0 -1.710169 0.000006 0.145152 18 8 0 -2.937849 0.000004 -0.617075 19 8 0 -1.783408 0.000016 1.588457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403770 0.000000 3 C 2.410147 1.390783 0.000000 4 C 2.791708 2.439592 1.422940 0.000000 5 C 2.430777 2.823261 2.439592 1.390783 0.000000 6 C 1.394878 2.430777 2.791708 2.410147 1.403770 7 H 1.089483 2.158879 3.395394 3.881098 3.416579 8 H 2.166166 1.088254 2.158531 3.431262 3.911497 9 H 3.415592 3.911497 3.431262 2.158531 1.088254 10 H 2.156732 3.416579 3.881098 3.395394 2.158879 11 C 4.276564 3.749317 2.451394 1.492979 2.560619 12 C 3.818796 2.560619 1.492979 2.451394 3.749317 13 H 4.131175 2.787403 2.170654 3.327945 4.516128 14 H 4.349669 3.072184 2.168020 3.079693 4.350938 15 H 4.858958 4.350939 3.079693 2.168020 3.072184 16 H 4.827482 4.516128 3.327945 2.170654 2.787403 17 S 4.855140 3.887028 2.563325 2.563325 3.887028 18 O 6.110283 5.064332 3.731848 3.731848 5.064332 19 O 5.156887 4.302981 3.209301 3.209301 4.302981 6 7 8 9 10 6 C 0.000000 7 H 2.156732 0.000000 8 H 3.415592 2.486809 0.000000 9 H 2.166166 4.313031 4.999719 0.000000 10 H 1.089483 2.483743 4.313031 2.486809 0.000000 11 C 3.818796 5.364890 4.608735 2.820922 4.709930 12 C 4.276564 4.709930 2.820922 4.608735 5.364890 13 H 4.827483 4.863025 2.681805 5.436096 5.895462 14 H 4.858958 5.185807 3.175076 5.185665 5.936617 15 H 4.349669 5.936617 5.185666 3.175075 5.185807 16 H 4.131175 5.895461 5.436095 2.681806 4.863025 17 S 4.855140 5.867849 4.405854 4.405854 5.867850 18 O 6.110283 7.121864 5.474591 5.474591 7.121864 19 O 5.156887 6.093499 4.775965 4.775966 6.093500 11 12 13 14 15 11 C 0.000000 12 C 2.656716 0.000000 13 H 3.620290 1.107022 0.000000 14 H 3.187369 1.107667 1.747636 0.000000 15 H 1.107667 3.187369 4.253254 3.362193 0.000000 16 H 1.107022 3.620290 4.472062 4.253254 1.747636 17 S 1.784241 1.784241 2.440801 2.438264 2.438264 18 O 2.659808 2.659808 3.252808 2.775861 2.775861 19 O 2.639496 2.639496 2.813760 3.556767 3.556767 16 17 18 19 16 H 0.000000 17 S 2.440801 0.000000 18 O 3.252808 1.445056 0.000000 19 O 2.813760 1.445161 2.489398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966435 0.7006060 0.6240222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3714567928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.970276090686E-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 0.000412818 0.000011535 -0.001079871 2 6 0.000273409 -0.000033373 -0.000133700 3 6 0.000148667 0.000001208 0.000709352 4 6 0.000148667 -0.000001199 0.000709353 5 6 0.000273407 0.000033370 -0.000133691 6 6 0.000412816 -0.000011550 -0.001079865 7 1 0.000033290 -0.000003913 -0.000157114 8 1 0.000022412 -0.000002852 -0.000012380 9 1 0.000022412 0.000002852 -0.000012378 10 1 0.000033290 0.000003911 -0.000157113 11 6 0.000155456 -0.000106523 0.001178810 12 6 0.000155456 0.000106539 0.001178813 13 1 0.000022379 -0.000044294 0.000150206 14 1 0.000025490 0.000074504 0.000136135 15 1 0.000025490 -0.000074502 0.000136135 16 1 0.000022378 0.000044296 0.000150205 17 16 -0.000635525 0.000000002 0.000178973 18 8 0.000843611 -0.000000010 -0.001680848 19 8 -0.002395923 0.000000000 -0.000081020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395923 RMS 0.000540207 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 = 0.006701111 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 = 13.18711 # 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 3.097895 0.697446 0.055690 2 6 0 1.903637 1.411496 -0.129539 3 6 0 0.713059 0.711381 -0.293604 4 6 0 0.713054 -0.711389 -0.293595 5 6 0 1.903629 -1.411509 -0.129521 6 6 0 3.097891 -0.697463 0.055698 7 1 0 4.029331 1.241895 0.207248 8 1 0 1.910211 2.499734 -0.126439 9 1 0 1.910196 -2.499747 -0.126408 10 1 0 4.029324 -1.241916 0.207263 11 6 0 -0.643374 -1.329306 -0.376799 12 6 0 -0.643366 1.329305 -0.376817 13 1 0 -0.733635 2.232529 0.257072 14 1 0 -0.874399 1.690123 -1.398396 15 1 0 -0.874409 -1.690137 -1.398373 16 1 0 -0.733648 -2.232521 0.257102 17 16 0 -1.712256 0.000006 0.145729 18 8 0 -2.932120 0.000004 -0.629152 19 8 0 -1.800352 0.000016 1.588214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403720 0.000000 3 C 2.410321 1.390883 0.000000 4 C 2.791824 2.439476 1.422770 0.000000 5 C 2.430692 2.823005 2.439476 1.390883 0.000000 6 C 1.394909 2.430692 2.791824 2.410321 1.403720 7 H 1.089480 2.158880 3.395579 3.881218 3.416515 8 H 2.166104 1.088262 2.158547 3.431098 3.911249 9 H 3.415527 3.911249 3.431098 2.158547 1.088262 10 H 2.156770 3.416515 3.881218 3.395579 2.158880 11 C 4.276898 3.749720 2.451782 1.492864 2.560298 12 C 3.818814 2.560298 1.492864 2.451782 3.749720 13 H 4.132512 2.789044 2.170266 3.326078 4.514822 14 H 4.344985 3.066777 2.167608 3.083481 4.352885 15 H 4.857371 4.352885 3.083481 2.167608 3.066776 16 H 4.827628 4.514822 3.326077 2.170266 2.789044 17 S 4.861284 3.891370 2.565389 2.565389 3.891371 18 O 6.108725 5.062260 3.729072 3.729072 5.062260 19 O 5.179562 4.320010 3.219396 3.219396 4.320010 6 7 8 9 10 6 C 0.000000 7 H 2.156770 0.000000 8 H 3.415527 2.486801 0.000000 9 H 2.166104 4.312997 4.999481 0.000000 10 H 1.089480 2.483811 4.312997 2.486801 0.000000 11 C 3.818814 5.365291 4.609232 2.820167 4.709869 12 C 4.276899 4.709869 2.820167 4.609232 5.365291 13 H 4.827628 4.865149 2.684846 5.434273 5.895763 14 H 4.857370 5.179341 3.166606 5.189117 5.934770 15 H 4.344985 5.934770 5.189118 3.166606 5.179340 16 H 4.132512 5.895762 5.434273 2.684846 4.865149 17 S 4.861285 5.874683 4.409646 4.409647 5.874683 18 O 6.108725 7.120650 5.472617 5.472617 7.120650 19 O 5.179562 6.118376 4.791335 4.791336 6.118377 11 12 13 14 15 11 C 0.000000 12 C 2.658611 0.000000 13 H 3.618923 1.107148 0.000000 14 H 3.195933 1.107786 1.747739 0.000000 15 H 1.107786 3.195933 4.260002 3.380260 0.000000 16 H 1.107148 3.618923 4.465049 4.260002 1.747739 17 S 1.783989 1.783989 2.440134 2.437790 2.437790 18 O 2.658780 2.658780 3.256209 2.771724 2.771724 19 O 2.639502 2.639502 2.809615 3.554390 3.554390 16 17 18 19 16 H 0.000000 17 S 2.440134 0.000000 18 O 3.256209 1.445168 0.000000 19 O 2.809615 1.445172 2.489501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985564 0.6992559 0.6227120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2950323306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.973017014289E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=8.47D-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 0.000382979 0.000011423 -0.001038956 2 6 0.000256938 -0.000032610 -0.000131157 3 6 0.000142856 0.000001697 0.000679879 4 6 0.000142855 -0.000001688 0.000679880 5 6 0.000256937 0.000032607 -0.000131150 6 6 0.000382977 -0.000011439 -0.001038950 7 1 0.000029966 -0.000003878 -0.000150915 8 1 0.000021029 -0.000002793 -0.000012118 9 1 0.000021029 0.000002792 -0.000012117 10 1 0.000029966 0.000003876 -0.000150915 11 6 0.000148939 -0.000102149 0.001142674 12 6 0.000148940 0.000102164 0.001142676 13 1 0.000021750 -0.000044542 0.000145110 14 1 0.000024318 0.000071825 0.000133593 15 1 0.000024318 -0.000071823 0.000133593 16 1 0.000021750 0.000044544 0.000145109 17 16 -0.000597794 0.000000001 0.000173627 18 8 0.000843033 -0.000000010 -0.001608612 19 8 -0.002302783 0.000000000 -0.000101251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302783 RMS 0.000519863 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 = 0.007029495 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 = 13.43141 # 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 3.101688 0.697462 0.045542 2 6 0 1.906069 1.411370 -0.130846 3 6 0 0.714282 0.711297 -0.286978 4 6 0 0.714278 -0.711305 -0.286969 5 6 0 1.906060 -1.411383 -0.130828 6 6 0 3.101684 -0.697479 0.045551 7 1 0 4.034249 1.241927 0.189933 8 1 0 1.912609 2.499616 -0.127870 9 1 0 1.912594 -2.499629 -0.127839 10 1 0 4.034242 -1.241949 0.189948 11 6 0 -0.641833 -1.330245 -0.365571 12 6 0 -0.641825 1.330244 -0.365589 13 1 0 -0.731169 2.228900 0.275104 14 1 0 -0.871922 1.699220 -1.384589 15 1 0 -0.871933 -1.699234 -1.384567 16 1 0 -0.731182 -2.228892 0.275133 17 16 0 -1.714285 0.000006 0.146309 18 8 0 -2.926183 0.000004 -0.641170 19 8 0 -1.817265 0.000016 1.587821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403668 0.000000 3 C 2.410492 1.390984 0.000000 4 C 2.791937 2.439362 1.422601 0.000000 5 C 2.430608 2.822752 2.439362 1.390984 0.000000 6 C 1.394941 2.430608 2.791937 2.410492 1.403668 7 H 1.089478 2.158880 3.395762 3.881335 3.416450 8 H 2.166043 1.088270 2.158562 3.430936 3.911006 9 H 3.415464 3.911006 3.430936 2.158562 1.088270 10 H 2.156808 3.416450 3.881335 3.395762 2.158880 11 C 4.277214 3.750114 2.452166 1.492750 2.559971 12 C 3.818813 2.559971 1.492750 2.452166 3.750114 13 H 4.133859 2.790730 2.169881 3.324161 4.513471 14 H 4.340320 3.061366 2.167207 3.087302 4.354877 15 H 4.855824 4.354878 3.087302 2.167207 3.061366 16 H 4.827748 4.513470 3.324160 2.169881 2.790730 17 S 4.867257 3.895603 2.567412 2.567413 3.895603 18 O 6.106820 5.059945 3.726174 3.726174 5.059945 19 O 5.202034 4.336929 3.229477 3.229478 4.336930 6 7 8 9 10 6 C 0.000000 7 H 2.156808 0.000000 8 H 3.415464 2.486793 0.000000 9 H 2.166043 4.312963 4.999246 0.000000 10 H 1.089478 2.483876 4.312963 2.486793 0.000000 11 C 3.818813 5.365669 4.609720 2.819410 4.709786 12 C 4.277214 4.709786 2.819410 4.609720 5.365669 13 H 4.827748 4.867297 2.687980 5.432388 5.896031 14 H 4.855823 5.172887 3.158099 5.192619 5.932967 15 H 4.340320 5.932967 5.192620 3.158099 5.172887 16 H 4.133859 5.896031 5.432387 2.687980 4.867297 17 S 4.867257 5.881319 4.413341 4.413342 5.881319 18 O 6.106820 7.119040 5.470416 5.470416 7.119040 19 O 5.202034 6.143017 4.806616 4.806617 6.143018 11 12 13 14 15 11 C 0.000000 12 C 2.660490 0.000000 13 H 3.617452 1.107272 0.000000 14 H 3.204528 1.107903 1.747842 0.000000 15 H 1.107903 3.204529 4.266680 3.398454 0.000000 16 H 1.107272 3.617452 4.457792 4.266679 1.747842 17 S 1.783744 1.783744 2.439482 2.437325 2.437325 18 O 2.657776 2.657776 3.259697 2.767670 2.767670 19 O 2.639504 2.639504 2.805487 3.551928 3.551928 16 17 18 19 16 H 0.000000 17 S 2.439482 0.000000 18 O 3.259696 1.445275 0.000000 19 O 2.805487 1.445186 2.489598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003910 0.6979448 0.6214400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2207106641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000266 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) = -0.975655722304E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 0.000354507 0.000011331 -0.000998816 2 6 0.000241081 -0.000031864 -0.000128452 3 6 0.000137089 0.000002167 0.000651178 4 6 0.000137089 -0.000002159 0.000651180 5 6 0.000241080 0.000031861 -0.000128446 6 6 0.000354506 -0.000011346 -0.000998811 7 1 0.000026805 -0.000003846 -0.000144854 8 1 0.000019700 -0.000002733 -0.000011844 9 1 0.000019700 0.000002733 -0.000011842 10 1 0.000026805 0.000003844 -0.000144853 11 6 0.000142523 -0.000097786 0.001106657 12 6 0.000142523 0.000097801 0.001106659 13 1 0.000021116 -0.000044746 0.000139995 14 1 0.000023195 0.000069119 0.000131016 15 1 0.000023195 -0.000069117 0.000131016 16 1 0.000021116 0.000044748 0.000139994 17 16 -0.000561630 0.000000003 0.000168210 18 8 0.000840741 -0.000000011 -0.001537830 19 8 -0.002211141 0.000000001 -0.000120155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211141 RMS 0.000499922 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 = 0.007380888 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 = 13.67571 # 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 3.105343 0.697478 0.035406 2 6 0 1.908436 1.411246 -0.132176 3 6 0 0.715496 0.711213 -0.280383 4 6 0 0.715492 -0.711221 -0.280374 5 6 0 1.908428 -1.411259 -0.132158 6 6 0 3.105339 -0.697496 0.035414 7 1 0 4.038970 1.241959 0.172659 8 1 0 1.914941 2.499501 -0.129323 9 1 0 1.914926 -2.499514 -0.129292 10 1 0 4.038963 -1.241981 0.172675 11 6 0 -0.640297 -1.331175 -0.354273 12 6 0 -0.640290 1.331175 -0.354291 13 1 0 -0.728687 2.225147 0.293261 14 1 0 -0.869492 1.708377 -1.370602 15 1 0 -0.869502 -1.708390 -1.370579 16 1 0 -0.728700 -2.225138 0.293291 17 16 0 -1.716254 0.000006 0.146891 18 8 0 -2.920038 0.000004 -0.653124 19 8 0 -1.834146 0.000016 1.587278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403615 0.000000 3 C 2.410660 1.391084 0.000000 4 C 2.792049 2.439251 1.422435 0.000000 5 C 2.430526 2.822504 2.439251 1.391084 0.000000 6 C 1.394974 2.430526 2.792049 2.410660 1.403615 7 H 1.089476 2.158879 3.395941 3.881451 3.416385 8 H 2.165983 1.088279 2.158578 3.430777 3.910766 9 H 3.415403 3.910766 3.430777 2.158578 1.088279 10 H 2.156847 3.416385 3.881451 3.395941 2.158879 11 C 4.277512 3.750499 2.452547 1.492638 2.559638 12 C 3.818796 2.559638 1.492638 2.452547 3.750499 13 H 4.135221 2.792463 2.169499 3.322193 4.512072 14 H 4.335677 3.055956 2.166818 3.091153 4.356915 15 H 4.854317 4.356915 3.091154 2.166818 3.055956 16 H 4.827844 4.512072 3.322193 2.169499 2.792463 17 S 4.873058 3.899725 2.569394 2.569395 3.899725 18 O 6.104569 5.057386 3.723153 3.723153 5.057386 19 O 5.224300 4.353735 3.239542 3.239542 4.353735 6 7 8 9 10 6 C 0.000000 7 H 2.156847 0.000000 8 H 3.415403 2.486786 0.000000 9 H 2.165983 4.312929 4.999015 0.000000 10 H 1.089476 2.483940 4.312929 2.486786 0.000000 11 C 3.818796 5.366025 4.610198 2.818652 4.709682 12 C 4.277512 4.709682 2.818652 4.610198 5.366025 13 H 4.827844 4.869472 2.691211 5.430438 5.896270 14 H 4.854317 5.166450 3.149558 5.196170 5.931209 15 H 4.335677 5.931210 5.196171 3.149558 5.166450 16 H 4.135221 5.896269 5.430438 2.691211 4.869472 17 S 4.873058 5.887760 4.416939 4.416939 5.887760 18 O 6.104569 7.117034 5.467987 5.467986 7.117034 19 O 5.224300 6.167419 4.821804 4.821805 6.167419 11 12 13 14 15 11 C 0.000000 12 C 2.662350 0.000000 13 H 3.615873 1.107395 0.000000 14 H 3.213150 1.108018 1.747947 0.000000 15 H 1.108018 3.213151 4.273278 3.416768 0.000000 16 H 1.107395 3.615873 4.450285 4.273278 1.747947 17 S 1.783506 1.783506 2.438845 2.436868 2.436868 18 O 2.656797 2.656797 3.263269 2.763703 2.763703 19 O 2.639501 2.639501 2.801379 3.549381 3.549381 16 17 18 19 16 H 0.000000 17 S 2.438845 0.000000 18 O 3.263269 1.445379 0.000000 19 O 2.801379 1.445203 2.489692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021491 0.6966728 0.6202061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1484947412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.978194135595E-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 0.000327381 0.000011235 -0.000959449 2 6 0.000225806 -0.000031132 -0.000125605 3 6 0.000131392 0.000002636 0.000623233 4 6 0.000131391 -0.000002628 0.000623234 5 6 0.000225805 0.000031129 -0.000125600 6 6 0.000327381 -0.000011249 -0.000959446 7 1 0.000023808 -0.000003814 -0.000138926 8 1 0.000018421 -0.000002674 -0.000011556 9 1 0.000018421 0.000002674 -0.000011555 10 1 0.000023808 0.000003812 -0.000138925 11 6 0.000136218 -0.000093450 0.001070787 12 6 0.000136218 0.000093464 0.001070789 13 1 0.000020478 -0.000044905 0.000134865 14 1 0.000022121 0.000066388 0.000128403 15 1 0.000022121 -0.000066387 0.000128403 16 1 0.000020478 0.000044906 0.000134864 17 16 -0.000527030 0.000000001 0.000162737 18 8 0.000836814 -0.000000010 -0.001468517 19 8 -0.002121033 0.000000002 -0.000137736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121033 RMS 0.000480384 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 = 0.007756566 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 = 13.92001 # 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 3.108861 0.697494 0.025280 2 6 0 1.910738 1.411124 -0.133527 3 6 0 0.716701 0.711131 -0.273818 4 6 0 0.716697 -0.711139 -0.273809 5 6 0 1.910730 -1.411137 -0.133509 6 6 0 3.108857 -0.697513 0.025288 7 1 0 4.043494 1.241990 0.155428 8 1 0 1.917206 2.499388 -0.130797 9 1 0 1.917192 -2.499401 -0.130766 10 1 0 4.043487 -1.242012 0.155443 11 6 0 -0.638766 -1.332095 -0.342906 12 6 0 -0.638759 1.332094 -0.342923 13 1 0 -0.726190 2.221267 0.311539 14 1 0 -0.867107 1.717589 -1.356435 15 1 0 -0.867117 -1.717602 -1.356412 16 1 0 -0.726203 -2.221258 0.311569 17 16 0 -1.718164 0.000006 0.147475 18 8 0 -2.913686 0.000004 -0.665014 19 8 0 -1.850989 0.000016 1.586582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403562 0.000000 3 C 2.410825 1.391185 0.000000 4 C 2.792159 2.439142 1.422270 0.000000 5 C 2.430444 2.822261 2.439142 1.391185 0.000000 6 C 1.395007 2.430444 2.792159 2.410825 1.403562 7 H 1.089474 2.158877 3.396118 3.881564 3.416321 8 H 2.165923 1.088287 2.158594 3.430620 3.910531 9 H 3.415343 3.910531 3.430620 2.158594 1.088287 10 H 2.156885 3.416321 3.881564 3.396118 2.158877 11 C 4.277792 3.750875 2.452924 1.492529 2.559302 12 C 3.818762 2.559302 1.492529 2.452924 3.750875 13 H 4.136598 2.794245 2.169121 3.320174 4.510628 14 H 4.331057 3.050549 2.166441 3.095034 4.358997 15 H 4.852852 4.358997 3.095034 2.166441 3.050548 16 H 4.827918 4.510628 3.320174 2.169121 2.794245 17 S 4.878688 3.903735 2.571333 2.571334 3.903735 18 O 6.101973 5.054582 3.720006 3.720006 5.054582 19 O 5.246356 4.370422 3.249585 3.249585 4.370422 6 7 8 9 10 6 C 0.000000 7 H 2.156885 0.000000 8 H 3.415343 2.486780 0.000000 9 H 2.165923 4.312896 4.998789 0.000000 10 H 1.089474 2.484002 4.312896 2.486780 0.000000 11 C 3.818762 5.366360 4.610667 2.817894 4.709561 12 C 4.277792 4.709561 2.817894 4.610667 5.366360 13 H 4.827918 4.871677 2.694542 5.428425 5.896480 14 H 4.852851 5.160032 3.140986 5.199768 5.929498 15 H 4.331057 5.929498 5.199769 3.140986 5.160032 16 H 4.136598 5.896480 5.428425 2.694542 4.871677 17 S 4.878688 5.894005 4.420437 4.420437 5.894005 18 O 6.101973 7.114634 5.465329 5.465329 7.114634 19 O 5.246356 6.191577 4.836894 4.836895 6.191578 11 12 13 14 15 11 C 0.000000 12 C 2.664189 0.000000 13 H 3.614183 1.107516 0.000000 14 H 3.221794 1.108131 1.748052 0.000000 15 H 1.108131 3.221794 4.279791 3.435192 0.000000 16 H 1.107516 3.614183 4.442525 4.279791 1.748052 17 S 1.783274 1.783274 2.438222 2.436419 2.436419 18 O 2.655843 2.655843 3.266926 2.759827 2.759827 19 O 2.639493 2.639493 2.797295 3.546749 3.546749 16 17 18 19 16 H 0.000000 17 S 2.438222 0.000000 18 O 3.266926 1.445480 0.000000 19 O 2.797295 1.445223 2.489781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038323 0.6954395 0.6190100 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0783867665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.980634161821E-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 0.000301569 0.000011128 -0.000920855 2 6 0.000211105 -0.000030414 -0.000122629 3 6 0.000125772 0.000003108 0.000596030 4 6 0.000125772 -0.000003101 0.000596032 5 6 0.000211105 0.000030411 -0.000122625 6 6 0.000301569 -0.000011141 -0.000920851 7 1 0.000020970 -0.000003782 -0.000133129 8 1 0.000017193 -0.000002617 -0.000011256 9 1 0.000017193 0.000002617 -0.000011255 10 1 0.000020970 0.000003780 -0.000133129 11 6 0.000130024 -0.000089146 0.001035084 12 6 0.000130025 0.000089159 0.001035085 13 1 0.000019837 -0.000045017 0.000129724 14 1 0.000021096 0.000063638 0.000125756 15 1 0.000021096 -0.000063636 0.000125757 16 1 0.000019837 0.000045018 0.000129723 17 16 -0.000493961 0.000000003 0.000157225 18 8 0.000831316 -0.000000010 -0.001400684 19 8 -0.002032487 0.000000001 -0.000154004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032487 RMS 0.000461245 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 = 0.008158518 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 = 14.16431 # 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 3.112242 0.697511 0.015165 2 6 0 1.912974 1.411004 -0.134899 3 6 0 0.717896 0.711050 -0.267283 4 6 0 0.717892 -0.711057 -0.267274 5 6 0 1.912966 -1.411018 -0.134881 6 6 0 3.112238 -0.697530 0.015174 7 1 0 4.047823 1.242020 0.138238 8 1 0 1.919404 2.499277 -0.132291 9 1 0 1.919390 -2.499290 -0.132260 10 1 0 4.047816 -1.242042 0.138254 11 6 0 -0.637241 -1.333003 -0.331470 12 6 0 -0.637233 1.333003 -0.331488 13 1 0 -0.723678 2.217258 0.329933 14 1 0 -0.864767 1.726853 -1.342087 15 1 0 -0.864777 -1.726865 -1.342064 16 1 0 -0.723691 -2.217249 0.329963 17 16 0 -1.720015 0.000006 0.148061 18 8 0 -2.907127 0.000004 -0.676836 19 8 0 -1.867791 0.000016 1.585732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403508 0.000000 3 C 2.410986 1.391285 0.000000 4 C 2.792266 2.439035 1.422107 0.000000 5 C 2.430364 2.822022 2.439035 1.391285 0.000000 6 C 1.395041 2.430364 2.792266 2.410986 1.403508 7 H 1.089472 2.158874 3.396291 3.881674 3.416257 8 H 2.165863 1.088294 2.158611 3.430466 3.910300 9 H 3.415284 3.910300 3.430466 2.158611 1.088294 10 H 2.156923 3.416257 3.881674 3.396291 2.158874 11 C 4.278056 3.751242 2.453297 1.492421 2.558962 12 C 3.818714 2.558962 1.492421 2.453297 3.751242 13 H 4.137994 2.796078 2.168748 3.318104 4.509138 14 H 4.326462 3.045145 2.166075 3.098941 4.361121 15 H 4.851428 4.361121 3.098941 2.166075 3.045145 16 H 4.827972 4.509138 3.318103 2.168748 2.796078 17 S 4.884146 3.907633 2.573228 2.573228 3.907633 18 O 6.099031 5.051534 3.716734 3.716734 5.051534 19 O 5.268198 4.386986 3.259603 3.259603 4.386987 6 7 8 9 10 6 C 0.000000 7 H 2.156923 0.000000 8 H 3.415284 2.486775 0.000000 9 H 2.165863 4.312864 4.998566 0.000000 10 H 1.089472 2.484061 4.312864 2.486775 0.000000 11 C 3.818714 5.366674 4.611125 2.817138 4.709423 12 C 4.278056 4.709423 2.817138 4.611125 5.366674 13 H 4.827972 4.873916 2.697975 5.426348 5.896664 14 H 4.851428 5.153636 3.132388 5.203411 5.927833 15 H 4.326462 5.927834 5.203412 3.132387 5.153636 16 H 4.137994 5.896664 5.426348 2.697976 4.873916 17 S 4.884146 5.900055 4.423836 4.423836 5.900055 18 O 6.099031 7.111841 5.462444 5.462444 7.111841 19 O 5.268198 6.215489 4.851882 4.851883 6.215489 11 12 13 14 15 11 C 0.000000 12 C 2.666006 0.000000 13 H 3.612379 1.107636 0.000000 14 H 3.230454 1.108242 1.748158 0.000000 15 H 1.108242 3.230454 4.286210 3.453718 0.000000 16 H 1.107636 3.612379 4.434507 4.286210 1.748158 17 S 1.783049 1.783049 2.437616 2.435979 2.435979 18 O 2.654914 2.654914 3.270665 2.756048 2.756048 19 O 2.639481 2.639481 2.793239 3.544030 3.544030 16 17 18 19 16 H 0.000000 17 S 2.437616 0.000000 18 O 3.270665 1.445576 0.000000 19 O 2.793239 1.445245 2.489866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054424 0.6942451 0.6178517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0103886929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.982977692944E-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=1.64D-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 0.000277032 0.000011019 -0.000883027 2 6 0.000196980 -0.000029711 -0.000119535 3 6 0.000120237 0.000003575 0.000569559 4 6 0.000120237 -0.000003568 0.000569560 5 6 0.000196979 0.000029709 -0.000119531 6 6 0.000277032 -0.000011032 -0.000883025 7 1 0.000018286 -0.000003751 -0.000127464 8 1 0.000016015 -0.000002561 -0.000010947 9 1 0.000016015 0.000002561 -0.000010946 10 1 0.000018286 0.000003749 -0.000127464 11 6 0.000123947 -0.000084883 0.000999567 12 6 0.000123947 0.000084896 0.000999569 13 1 0.000019192 -0.000045081 0.000124578 14 1 0.000020117 0.000060872 0.000123077 15 1 0.000020117 -0.000060870 0.000123078 16 1 0.000019193 0.000045082 0.000124577 17 16 -0.000462382 0.000000001 0.000151689 18 8 0.000824302 -0.000000010 -0.001334342 19 8 -0.001945531 0.000000002 -0.000168972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945531 RMS 0.000442501 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 = 0.008586043 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 = 14.40861 # 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 3.115486 0.697528 0.005062 2 6 0 1.915144 1.410887 -0.136291 3 6 0 0.719079 0.710970 -0.260777 4 6 0 0.719075 -0.710977 -0.260768 5 6 0 1.915136 -1.410901 -0.136273 6 6 0 3.115482 -0.697547 0.005071 7 1 0 4.051957 1.242049 0.121091 8 1 0 1.921534 2.499168 -0.133805 9 1 0 1.921519 -2.499181 -0.133773 10 1 0 4.051950 -1.242071 0.121107 11 6 0 -0.635720 -1.333898 -0.319969 12 6 0 -0.635713 1.333898 -0.319986 13 1 0 -0.721153 2.213119 0.348438 14 1 0 -0.862471 1.736163 -1.327560 15 1 0 -0.862481 -1.736176 -1.327536 16 1 0 -0.721166 -2.213110 0.348468 17 16 0 -1.721807 0.000006 0.148649 18 8 0 -2.900362 0.000004 -0.688588 19 8 0 -1.884551 0.000016 1.584727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403454 0.000000 3 C 2.411144 1.391385 0.000000 4 C 2.792372 2.438931 1.421947 0.000000 5 C 2.430286 2.821788 2.438931 1.391385 0.000000 6 C 1.395075 2.430286 2.792372 2.411144 1.403454 7 H 1.089469 2.158871 3.396461 3.881782 3.416194 8 H 2.165805 1.088302 2.158627 3.430315 3.910074 9 H 3.415228 3.910074 3.430315 2.158627 1.088302 10 H 2.156960 3.416194 3.881782 3.396461 2.158871 11 C 4.278304 3.751599 2.453665 1.492316 2.558621 12 C 3.818653 2.558621 1.492316 2.453665 3.751599 13 H 4.139411 2.797964 2.168379 3.315981 4.507603 14 H 4.321896 3.039748 2.165721 3.102874 4.363287 15 H 4.850047 4.363287 3.102874 2.165721 3.039748 16 H 4.828006 4.507602 3.315981 2.168379 2.797964 17 S 4.889433 3.911418 2.575078 2.575078 3.911418 18 O 6.095746 5.048240 3.713334 3.713334 5.048240 19 O 5.289823 4.403424 3.269592 3.269592 4.403424 6 7 8 9 10 6 C 0.000000 7 H 2.156960 0.000000 8 H 3.415228 2.486770 0.000000 9 H 2.165805 4.312832 4.998349 0.000000 10 H 1.089469 2.484120 4.312832 2.486770 0.000000 11 C 3.818653 5.366969 4.611573 2.816385 4.709271 12 C 4.278304 4.709271 2.816385 4.611573 5.366969 13 H 4.828006 4.876192 2.701514 5.424206 5.896824 14 H 4.850047 5.147265 3.123765 5.207098 5.926217 15 H 4.321896 5.926217 5.207098 3.123765 5.147265 16 H 4.139411 5.896824 5.424206 2.701514 4.876192 17 S 4.889433 5.905911 4.427135 4.427135 5.905911 18 O 6.095746 7.108657 5.459330 5.459330 7.108657 19 O 5.289823 6.239151 4.866764 4.866764 6.239151 11 12 13 14 15 11 C 0.000000 12 C 2.667796 0.000000 13 H 3.610457 1.107755 0.000000 14 H 3.239126 1.108350 1.748264 0.000000 15 H 1.108350 3.239126 4.292528 3.472339 0.000000 16 H 1.107755 3.610457 4.426228 4.292527 1.748264 17 S 1.782831 1.782831 2.437025 2.435547 2.435547 18 O 2.654012 2.654012 3.274485 2.752369 2.752369 19 O 2.639464 2.639464 2.789216 3.541224 3.541224 16 17 18 19 16 H 0.000000 17 S 2.437025 0.000000 18 O 3.274485 1.445668 0.000000 19 O 2.789216 1.445270 2.489947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069812 0.6930892 0.6167310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9445046762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.985226602444E-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=1.42D-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 0.000253738 0.000010901 -0.000845970 2 6 0.000183418 -0.000029024 -0.000116339 3 6 0.000114793 0.000004029 0.000543811 4 6 0.000114793 -0.000004022 0.000543813 5 6 0.000183418 0.000029022 -0.000116336 6 6 0.000253737 -0.000010914 -0.000845967 7 1 0.000015751 -0.000003721 -0.000121926 8 1 0.000014890 -0.000002504 -0.000010628 9 1 0.000014890 0.000002504 -0.000010627 10 1 0.000015751 0.000003719 -0.000121926 11 6 0.000118010 -0.000080715 0.000964255 12 6 0.000118011 0.000080727 0.000964255 13 1 0.000018545 -0.000045095 0.000119445 14 1 0.000019183 0.000058082 0.000120340 15 1 0.000019182 -0.000058081 0.000120340 16 1 0.000018545 0.000045096 0.000119444 17 16 -0.000432263 0.000000002 0.000146127 18 8 0.000815811 -0.000000010 -0.001269517 19 8 -0.001860202 0.000000002 -0.000182594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860202 RMS 0.000424150 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 = 0.009038461 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 = 14.65291 # 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 3.118593 0.697546 -0.005028 2 6 0 1.917247 1.410773 -0.137703 3 6 0 0.720251 0.710891 -0.254301 4 6 0 0.720247 -0.710899 -0.254291 5 6 0 1.917238 -1.410786 -0.137685 6 6 0 3.118589 -0.697564 -0.005020 7 1 0 4.055898 1.242077 0.103986 8 1 0 1.923595 2.499061 -0.135336 9 1 0 1.923580 -2.499074 -0.135304 10 1 0 4.055891 -1.242099 0.104001 11 6 0 -0.634206 -1.334780 -0.308402 12 6 0 -0.634198 1.334780 -0.308420 13 1 0 -0.718616 2.208847 0.367049 14 1 0 -0.860218 1.745516 -1.312853 15 1 0 -0.860229 -1.745528 -1.312830 16 1 0 -0.718629 -2.208838 0.367078 17 16 0 -1.723540 0.000006 0.149237 18 8 0 -2.893392 0.000004 -0.700268 19 8 0 -1.901263 0.000016 1.583566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403399 0.000000 3 C 2.411299 1.391485 0.000000 4 C 2.792474 2.438830 1.421790 0.000000 5 C 2.430209 2.821559 2.438830 1.391485 0.000000 6 C 1.395110 2.430209 2.792474 2.411299 1.403399 7 H 1.089467 2.158866 3.396627 3.881887 3.416131 8 H 2.165747 1.088309 2.158644 3.430166 3.909853 9 H 3.415173 3.909853 3.430166 2.158644 1.088309 10 H 2.156997 3.416131 3.881887 3.396627 2.158866 11 C 4.278538 3.751948 2.454027 1.492213 2.558279 12 C 3.818580 2.558279 1.492213 2.454027 3.751948 13 H 4.140851 2.799905 2.168014 3.313805 4.506022 14 H 4.317359 3.034360 2.165379 3.106830 4.365493 15 H 4.848709 4.365493 3.106830 2.165379 3.034360 16 H 4.828023 4.506022 3.313805 2.168014 2.799906 17 S 4.894549 3.915090 2.576881 2.576881 3.915090 18 O 6.092117 5.044700 3.709807 3.709806 5.044700 19 O 5.311228 4.419731 3.279548 3.279548 4.419731 6 7 8 9 10 6 C 0.000000 7 H 2.156997 0.000000 8 H 3.415173 2.486766 0.000000 9 H 2.165747 4.312801 4.998136 0.000000 10 H 1.089467 2.484176 4.312801 2.486766 0.000000 11 C 3.818580 5.367247 4.612010 2.815638 4.709106 12 C 4.278538 4.709106 2.815638 4.612010 5.367247 13 H 4.828023 4.878508 2.705161 5.422001 5.896961 14 H 4.848709 5.140923 3.115124 5.210826 5.924648 15 H 4.317359 5.924648 5.210826 3.115123 5.140923 16 H 4.140851 5.896961 5.422000 2.705161 4.878508 17 S 4.894549 5.911573 4.430333 4.430333 5.911573 18 O 6.092117 7.105084 5.455988 5.455988 7.105084 19 O 5.311228 6.262559 4.881536 4.881537 6.262560 11 12 13 14 15 11 C 0.000000 12 C 2.669560 0.000000 13 H 3.608414 1.107871 0.000000 14 H 3.247803 1.108456 1.748370 0.000000 15 H 1.108456 3.247803 4.298736 3.491044 0.000000 16 H 1.107871 3.608414 4.417686 4.298736 1.748370 17 S 1.782620 1.782620 2.436451 2.435125 2.435125 18 O 2.653136 2.653136 3.278385 2.748794 2.748794 19 O 2.639443 2.639443 2.785230 3.538331 3.538331 16 17 18 19 16 H 0.000000 17 S 2.436451 0.000000 18 O 3.278385 1.445757 0.000000 19 O 2.785230 1.445298 2.490024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084501 0.6919718 0.6156476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8807310873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.987382741615E-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 0.000231652 0.000010780 -0.000809666 2 6 0.000170420 -0.000028355 -0.000113040 3 6 0.000109456 0.000004501 0.000518762 4 6 0.000109456 -0.000004494 0.000518762 5 6 0.000170420 0.000028353 -0.000113037 6 6 0.000231651 -0.000010792 -0.000809664 7 1 0.000013360 -0.000003690 -0.000116518 8 1 0.000013811 -0.000002452 -0.000010303 9 1 0.000013811 0.000002451 -0.000010302 10 1 0.000013360 0.000003688 -0.000116518 11 6 0.000112161 -0.000076554 0.000929163 12 6 0.000112162 0.000076566 0.000929164 13 1 0.000017898 -0.000045058 0.000114303 14 1 0.000018292 0.000055296 0.000117597 15 1 0.000018292 -0.000055294 0.000117597 16 1 0.000017898 0.000045059 0.000114302 17 16 -0.000403555 0.000000001 0.000140592 18 8 0.000805940 -0.000000009 -0.001206181 19 8 -0.001776484 0.000000002 -0.000195014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776484 RMS 0.000406182 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 = 0.009531854 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 = 14.89721 # 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 3.121564 0.697563 -0.015107 2 6 0 1.919281 1.410661 -0.139133 3 6 0 0.721409 0.710814 -0.247852 4 6 0 0.721405 -0.710821 -0.247843 5 6 0 1.919273 -1.410675 -0.139115 6 6 0 3.121560 -0.697582 -0.015098 7 1 0 4.059647 1.242104 0.086923 8 1 0 1.925587 2.498957 -0.136885 9 1 0 1.925572 -2.498971 -0.136853 10 1 0 4.059640 -1.242126 0.086938 11 6 0 -0.632698 -1.335646 -0.296773 12 6 0 -0.632690 1.335646 -0.296791 13 1 0 -0.716068 2.204442 0.385760 14 1 0 -0.858009 1.754906 -1.297968 15 1 0 -0.858019 -1.754918 -1.297945 16 1 0 -0.716081 -2.204433 0.385789 17 16 0 -1.725214 0.000006 0.149826 18 8 0 -2.886219 0.000004 -0.711873 19 8 0 -1.917926 0.000016 1.582249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403344 0.000000 3 C 2.411449 1.391583 0.000000 4 C 2.792575 2.438732 1.421635 0.000000 5 C 2.430133 2.821336 2.438732 1.391583 0.000000 6 C 1.395145 2.430133 2.792575 2.411449 1.403344 7 H 1.089466 2.158861 3.396789 3.881990 3.416069 8 H 2.165690 1.088317 2.158660 3.430021 3.909638 9 H 3.415120 3.909638 3.430021 2.158660 1.088317 10 H 2.157034 3.416069 3.881990 3.396789 2.158861 11 C 4.278757 3.752287 2.454384 1.492112 2.557937 12 C 3.818497 2.557937 1.492112 2.454384 3.752287 13 H 4.142318 2.801904 2.167656 3.311577 4.504396 14 H 4.312854 3.028984 2.165049 3.110808 4.367738 15 H 4.847414 4.367738 3.110808 2.165049 3.028984 16 H 4.828024 4.504396 3.311577 2.167656 2.801904 17 S 4.899494 3.918646 2.578635 2.578635 3.918646 18 O 6.088146 5.040914 3.706150 3.706150 5.040914 19 O 5.332408 4.435903 3.289467 3.289467 4.435903 6 7 8 9 10 6 C 0.000000 7 H 2.157034 0.000000 8 H 3.415120 2.486762 0.000000 9 H 2.165690 4.312770 4.997928 0.000000 10 H 1.089466 2.484230 4.312770 2.486762 0.000000 11 C 3.818497 5.367507 4.612437 2.814897 4.708930 12 C 4.278757 4.708930 2.814897 4.612437 5.367507 13 H 4.828024 4.880866 2.708918 5.419731 5.897077 14 H 4.847414 5.134611 3.106466 5.214593 5.923128 15 H 4.312854 5.923128 5.214593 3.106466 5.134611 16 H 4.142318 5.897077 5.419730 2.708918 4.880866 17 S 4.899494 5.917042 4.433431 4.433431 5.917042 18 O 6.088146 7.101123 5.452417 5.452417 7.101123 19 O 5.332408 6.285711 4.896194 4.896195 6.285711 11 12 13 14 15 11 C 0.000000 12 C 2.671293 0.000000 13 H 3.606249 1.107986 0.000000 14 H 3.256482 1.108560 1.748477 0.000000 15 H 1.108560 3.256482 4.304829 3.509824 0.000000 16 H 1.107986 3.606249 4.408875 4.304828 1.748477 17 S 1.782416 1.782416 2.435894 2.434713 2.434713 18 O 2.652286 2.652287 3.282362 2.745328 2.745328 19 O 2.639418 2.639418 2.781284 3.535352 3.535352 16 17 18 19 16 H 0.000000 17 S 2.435894 0.000000 18 O 3.282362 1.445841 0.000000 19 O 2.781284 1.445328 2.490097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098509 0.6908928 0.6146015 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8190715437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.989447929474E-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=1.41D-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=9.11D-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=3.90D-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 0.000210737 0.000010657 -0.000774116 2 6 0.000157974 -0.000027704 -0.000109651 3 6 0.000104223 0.000004958 0.000494400 4 6 0.000104223 -0.000004952 0.000494401 5 6 0.000157974 0.000027702 -0.000109649 6 6 0.000210736 -0.000010668 -0.000774114 7 1 0.000011107 -0.000003661 -0.000111236 8 1 0.000012780 -0.000002399 -0.000009970 9 1 0.000012780 0.000002399 -0.000009970 10 1 0.000011107 0.000003659 -0.000111235 11 6 0.000106443 -0.000072466 0.000894307 12 6 0.000106444 0.000072477 0.000894308 13 1 0.000017250 -0.000044971 0.000109170 14 1 0.000017444 0.000052503 0.000114825 15 1 0.000017444 -0.000052501 0.000114825 16 1 0.000017250 0.000044972 0.000109169 17 16 -0.000376223 0.000000002 0.000135073 18 8 0.000794713 -0.000000009 -0.001144350 19 8 -0.001694408 0.000000001 -0.000206186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694408 RMS 0.000388596 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 = 0.010062182 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 = 15.14151 # 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 3.124399 0.697580 -0.025172 2 6 0 1.921247 1.410552 -0.140582 3 6 0 0.722555 0.710738 -0.241431 4 6 0 0.722551 -0.710745 -0.241422 5 6 0 1.921239 -1.410566 -0.140564 6 6 0 3.124394 -0.697599 -0.025163 7 1 0 4.063206 1.242130 0.069902 8 1 0 1.927509 2.498856 -0.138451 9 1 0 1.927494 -2.498869 -0.138419 10 1 0 4.063198 -1.242153 0.069918 11 6 0 -0.631197 -1.336497 -0.285082 12 6 0 -0.631189 1.336497 -0.285100 13 1 0 -0.713509 2.199902 0.404566 14 1 0 -0.855842 1.764329 -1.282906 15 1 0 -0.855852 -1.764341 -1.282883 16 1 0 -0.713522 -2.199892 0.404595 17 16 0 -1.726828 0.000006 0.150415 18 8 0 -2.878842 0.000004 -0.723401 19 8 0 -1.934536 0.000016 1.580773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403290 0.000000 3 C 2.411596 1.391680 0.000000 4 C 2.792672 2.438636 1.421483 0.000000 5 C 2.430060 2.821118 2.438636 1.391680 0.000000 6 C 1.395180 2.430060 2.792672 2.411596 1.403290 7 H 1.089464 2.158855 3.396948 3.882089 3.416008 8 H 2.165634 1.088324 2.158677 3.429879 3.909427 9 H 3.415069 3.909427 3.429879 2.158677 1.088324 10 H 2.157070 3.416008 3.882089 3.396948 2.158855 11 C 4.278963 3.752616 2.454734 1.492013 2.557596 12 C 3.818405 2.557596 1.492013 2.454734 3.752616 13 H 4.143812 2.803961 2.167303 3.309295 4.502726 14 H 4.308383 3.023621 2.164731 3.114804 4.370020 15 H 4.846163 4.370021 3.114805 2.164731 3.023621 16 H 4.828010 4.502725 3.309295 2.167303 2.803961 17 S 4.904268 3.922088 2.580341 2.580341 3.922088 18 O 6.083834 5.036882 3.702363 3.702363 5.036882 19 O 5.353361 4.451936 3.299346 3.299346 4.451936 6 7 8 9 10 6 C 0.000000 7 H 2.157070 0.000000 8 H 3.415069 2.486759 0.000000 9 H 2.165634 4.312741 4.997725 0.000000 10 H 1.089464 2.484282 4.312741 2.486759 0.000000 11 C 3.818405 5.367750 4.612852 2.814165 4.708744 12 C 4.278963 4.708744 2.814165 4.612852 5.367750 13 H 4.828010 4.883271 2.712788 5.417396 5.897174 14 H 4.846162 5.128334 3.097797 5.218398 5.921657 15 H 4.308383 5.921657 5.218398 3.097797 5.128334 16 H 4.143812 5.897174 5.417396 2.712788 4.883271 17 S 4.904268 5.922318 4.436426 4.436426 5.922318 18 O 6.083834 7.096776 5.448618 5.448618 7.096776 19 O 5.353361 6.308603 4.910735 4.910736 6.308604 11 12 13 14 15 11 C 0.000000 12 C 2.672993 0.000000 13 H 3.603957 1.108099 0.000000 14 H 3.265155 1.108660 1.748583 0.000000 15 H 1.108660 3.265156 4.310797 3.528671 0.000000 16 H 1.108099 3.603956 4.399794 4.310797 1.748583 17 S 1.782219 1.782219 2.435354 2.434310 2.434310 18 O 2.651464 2.651464 3.286415 2.741974 2.741974 19 O 2.639389 2.639389 2.777385 3.532286 3.532286 16 17 18 19 16 H 0.000000 17 S 2.435354 0.000000 18 O 3.286415 1.445922 0.000000 19 O 2.777385 1.445360 2.490167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111854 0.6898520 0.6135925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7595266832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000222 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) = -0.991423974551E-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=3.87D-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 0.000190962 0.000010528 -0.000739312 2 6 0.000146074 -0.000027070 -0.000106182 3 6 0.000099105 0.000005412 0.000470713 4 6 0.000099105 -0.000005406 0.000470713 5 6 0.000146074 0.000027068 -0.000106180 6 6 0.000190962 -0.000010538 -0.000739310 7 1 0.000008989 -0.000003632 -0.000106077 8 1 0.000011795 -0.000002349 -0.000009632 9 1 0.000011795 0.000002349 -0.000009632 10 1 0.000008989 0.000003631 -0.000106076 11 6 0.000100849 -0.000068451 0.000859698 12 6 0.000100850 0.000068462 0.000859698 13 1 0.000016602 -0.000044832 0.000104051 14 1 0.000016637 0.000049708 0.000112023 15 1 0.000016637 -0.000049706 0.000112024 16 1 0.000016602 0.000044833 0.000104050 17 16 -0.000350243 0.000000001 0.000129590 18 8 0.000782192 -0.000000009 -0.001084020 19 8 -0.001613976 0.000000002 -0.000216140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613976 RMS 0.000371383 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 = 0.010633091 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 = 15.38581 # 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 3.127097 0.697598 -0.035224 2 6 0 1.923143 1.410446 -0.142047 3 6 0 0.723686 0.710664 -0.235038 4 6 0 0.723682 -0.710671 -0.235029 5 6 0 1.923135 -1.410460 -0.142029 6 6 0 3.127093 -0.697617 -0.035215 7 1 0 4.066574 1.242155 0.052923 8 1 0 1.929361 2.498757 -0.140032 9 1 0 1.929346 -2.498771 -0.140000 10 1 0 4.066566 -1.242178 0.052938 11 6 0 -0.629703 -1.337329 -0.273331 12 6 0 -0.629695 1.337330 -0.273349 13 1 0 -0.710942 2.195225 0.423461 14 1 0 -0.853715 1.773781 -1.267667 15 1 0 -0.853726 -1.773793 -1.267644 16 1 0 -0.710955 -2.195215 0.423490 17 16 0 -1.728384 0.000006 0.151005 18 8 0 -2.871263 0.000004 -0.734850 19 8 0 -1.951089 0.000016 1.579139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403236 0.000000 3 C 2.411739 1.391776 0.000000 4 C 2.792768 2.438543 1.421335 0.000000 5 C 2.429988 2.820906 2.438543 1.391776 0.000000 6 C 1.395215 2.429988 2.792768 2.411739 1.403236 7 H 1.089462 2.158849 3.397102 3.882186 3.415948 8 H 2.165579 1.088331 2.158693 3.429740 3.909222 9 H 3.415019 3.909222 3.429740 2.158693 1.088331 10 H 2.157106 3.415948 3.882186 3.397102 2.158849 11 C 4.279156 3.752936 2.455077 1.491917 2.557258 12 C 3.818304 2.557258 1.491917 2.455077 3.752936 13 H 4.145337 2.806079 2.166956 3.306960 4.501011 14 H 4.303947 3.018274 2.164425 3.118818 4.372339 15 H 4.844955 4.372339 3.118818 2.164425 3.018274 16 H 4.827984 4.501011 3.306960 2.166956 2.806079 17 S 4.908871 3.925414 2.581997 2.581997 3.925414 18 O 6.079181 5.032603 3.698446 3.698446 5.032603 19 O 5.374083 4.467826 3.309181 3.309181 4.467827 6 7 8 9 10 6 C 0.000000 7 H 2.157106 0.000000 8 H 3.415019 2.486757 0.000000 9 H 2.165579 4.312712 4.997528 0.000000 10 H 1.089462 2.484333 4.312712 2.486757 0.000000 11 C 3.818304 5.367978 4.613257 2.813442 4.708551 12 C 4.279156 4.708551 2.813442 4.613257 5.367978 13 H 4.827984 4.885723 2.716773 5.414998 5.897254 14 H 4.844955 5.122092 3.089121 5.222237 5.920235 15 H 4.303947 5.920235 5.222238 3.089120 5.122092 16 H 4.145337 5.897254 5.414997 2.716773 4.885723 17 S 4.908871 5.927401 4.439320 4.439320 5.927401 18 O 6.079181 7.092045 5.444590 5.444590 7.092045 19 O 5.374083 6.331233 4.925155 4.925155 6.331233 11 12 13 14 15 11 C 0.000000 12 C 2.674659 0.000000 13 H 3.601535 1.108210 0.000000 14 H 3.273819 1.108758 1.748689 0.000000 15 H 1.108758 3.273820 4.316633 3.547574 0.000000 16 H 1.108210 3.601535 4.390439 4.316633 1.748689 17 S 1.782029 1.782029 2.434832 2.433917 2.433917 18 O 2.650670 2.650670 3.290542 2.738736 2.738736 19 O 2.639356 2.639356 2.773535 3.529133 3.529133 16 17 18 19 16 H 0.000000 17 S 2.434832 0.000000 18 O 3.290542 1.445998 0.000000 19 O 2.773535 1.445394 2.490234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124552 0.6888494 0.6126205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7020966748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000215 0.000000 0.000354 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) = -0.993312645875E-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=9.28D-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 0.000172303 0.000010376 -0.000705238 2 6 0.000134693 -0.000026455 -0.000102642 3 6 0.000094116 0.000005880 0.000447684 4 6 0.000094116 -0.000005875 0.000447685 5 6 0.000134693 0.000026453 -0.000102641 6 6 0.000172303 -0.000010386 -0.000705237 7 1 0.000006999 -0.000003604 -0.000101041 8 1 0.000010858 -0.000002300 -0.000009289 9 1 0.000010858 0.000002300 -0.000009289 10 1 0.000006999 0.000003603 -0.000101041 11 6 0.000095372 -0.000064508 0.000825350 12 6 0.000095372 0.000064518 0.000825350 13 1 0.000015954 -0.000044640 0.000098948 14 1 0.000015870 0.000046916 0.000109193 15 1 0.000015870 -0.000046914 0.000109194 16 1 0.000015954 0.000044641 0.000098947 17 16 -0.000325582 0.000000002 0.000124146 18 8 0.000768444 -0.000000008 -0.001025168 19 8 -0.001535193 0.000000001 -0.000224912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535193 RMS 0.000354537 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 = 0.011250167 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 = 15.63011 # 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 3.129661 0.697615 -0.045263 2 6 0 1.924969 1.410343 -0.143530 3 6 0 0.724802 0.710591 -0.228671 4 6 0 0.724798 -0.710599 -0.228661 5 6 0 1.924961 -1.410357 -0.143512 6 6 0 3.129657 -0.697634 -0.045254 7 1 0 4.069753 1.242179 0.035985 8 1 0 1.931142 2.498662 -0.141628 9 1 0 1.931127 -2.498675 -0.141596 10 1 0 4.069745 -1.242203 0.036001 11 6 0 -0.628216 -1.338144 -0.261523 12 6 0 -0.628208 1.338144 -0.261540 13 1 0 -0.708366 2.190410 0.442439 14 1 0 -0.851630 1.783256 -1.252253 15 1 0 -0.851641 -1.783267 -1.252230 16 1 0 -0.708379 -2.190400 0.442468 17 16 0 -1.729880 0.000006 0.151594 18 8 0 -2.863482 0.000003 -0.746217 19 8 0 -1.967583 0.000016 1.577345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403182 0.000000 3 C 2.411877 1.391870 0.000000 4 C 2.792860 2.438453 1.421190 0.000000 5 C 2.429918 2.820700 2.438453 1.391870 0.000000 6 C 1.395250 2.429918 2.792860 2.411877 1.403182 7 H 1.089460 2.158842 3.397252 3.882280 3.415889 8 H 2.165526 1.088337 2.158710 3.429605 3.909023 9 H 3.414972 3.909023 3.429605 2.158710 1.088337 10 H 2.157141 3.415889 3.882280 3.397252 2.158842 11 C 4.279336 3.753246 2.455413 1.491824 2.556923 12 C 3.818197 2.556923 1.491824 2.455413 3.753246 13 H 4.146895 2.808259 2.166615 3.304570 4.499252 14 H 4.299549 3.012945 2.164132 3.122847 4.374692 15 H 4.843791 4.374692 3.122848 2.164132 3.012945 16 H 4.827946 4.499252 3.304570 2.166615 2.808259 17 S 4.913304 3.928623 2.583602 2.583602 3.928623 18 O 6.074188 5.028077 3.694398 3.694398 5.028077 19 O 5.394571 4.483570 3.318968 3.318968 4.483570 6 7 8 9 10 6 C 0.000000 7 H 2.157141 0.000000 8 H 3.414972 2.486755 0.000000 9 H 2.165526 4.312684 4.997336 0.000000 10 H 1.089460 2.484381 4.312684 2.486755 0.000000 11 C 3.818197 5.368192 4.613649 2.812730 4.708350 12 C 4.279336 4.708350 2.812730 4.613649 5.368192 13 H 4.827946 4.888227 2.720874 5.412535 5.897319 14 H 4.843791 5.115890 3.080440 5.226110 5.918863 15 H 4.299549 5.918863 5.226110 3.080440 5.115890 16 H 4.146895 5.897319 5.412535 2.720875 4.888227 17 S 4.913304 5.932293 4.442110 4.442110 5.932293 18 O 6.074188 7.086931 5.440335 5.440335 7.086931 19 O 5.394572 6.353596 4.939449 4.939450 6.353597 11 12 13 14 15 11 C 0.000000 12 C 2.676288 0.000000 13 H 3.598982 1.108318 0.000000 14 H 3.282468 1.108853 1.748794 0.000000 15 H 1.108853 3.282468 4.322330 3.566523 0.000000 16 H 1.108318 3.598982 4.380809 4.322330 1.748794 17 S 1.781846 1.781846 2.434327 2.433535 2.433535 18 O 2.649903 2.649903 3.294740 2.735619 2.735619 19 O 2.639320 2.639320 2.769741 3.525893 3.525893 16 17 18 19 16 H 0.000000 17 S 2.434327 0.000000 18 O 3.294740 1.446070 0.000000 19 O 2.769741 1.445431 2.490297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136620 0.6878847 0.6116852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6467821143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.995115678974E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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 0.000154689 0.000010275 -0.000671898 2 6 0.000123897 -0.000025861 -0.000099026 3 6 0.000089227 0.000006288 0.000425291 4 6 0.000089227 -0.000006282 0.000425290 5 6 0.000123897 0.000025860 -0.000099025 6 6 0.000154688 -0.000010284 -0.000671897 7 1 0.000005135 -0.000003577 -0.000096122 8 1 0.000009966 -0.000002252 -0.000008942 9 1 0.000009966 0.000002252 -0.000008942 10 1 0.000005135 0.000003576 -0.000096122 11 6 0.000090028 -0.000060667 0.000791275 12 6 0.000090029 0.000060677 0.000791275 13 1 0.000015307 -0.000044391 0.000093867 14 1 0.000015139 0.000044125 0.000106332 15 1 0.000015138 -0.000044124 0.000106332 16 1 0.000015308 0.000044392 0.000093866 17 16 -0.000302231 0.000000001 0.000118728 18 8 0.000753514 -0.000000008 -0.000967795 19 8 -0.001458058 0.000000001 -0.000232486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458058 RMS 0.000338052 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 = 0.011914563 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 = 15.87441 # 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 3.132089 0.697632 -0.055288 2 6 0 1.926725 1.410243 -0.145028 3 6 0 0.725903 0.710521 -0.222329 4 6 0 0.725899 -0.710528 -0.222320 5 6 0 1.926717 -1.410257 -0.145010 6 6 0 3.132085 -0.697652 -0.055279 7 1 0 4.072744 1.242202 0.019089 8 1 0 1.932852 2.498569 -0.143239 9 1 0 1.932837 -2.498582 -0.143207 10 1 0 4.072737 -1.242226 0.019105 11 6 0 -0.626736 -1.338938 -0.249657 12 6 0 -0.626728 1.338939 -0.249675 13 1 0 -0.705784 2.185456 0.461495 14 1 0 -0.849585 1.792749 -1.236665 15 1 0 -0.849595 -1.792760 -1.236642 16 1 0 -0.705797 -2.185446 0.461524 17 16 0 -1.731318 0.000006 0.152182 18 8 0 -2.855502 0.000003 -0.757501 19 8 0 -1.984015 0.000016 1.575391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403129 0.000000 3 C 2.412012 1.391963 0.000000 4 C 2.792950 2.438366 1.421049 0.000000 5 C 2.429849 2.820500 2.438366 1.391963 0.000000 6 C 1.395284 2.429849 2.792950 2.412012 1.403129 7 H 1.089459 2.158835 3.397398 3.882371 3.415831 8 H 2.165474 1.088344 2.158725 3.429474 3.908830 9 H 3.414926 3.908830 3.429474 2.158725 1.088344 10 H 2.157175 3.415831 3.882371 3.397398 2.158835 11 C 4.279506 3.753547 2.455741 1.491733 2.556592 12 C 3.818084 2.556592 1.491733 2.455741 3.753547 13 H 4.148488 2.810503 2.166282 3.302127 4.497450 14 H 4.295190 3.007637 2.163852 3.126890 4.377077 15 H 4.842671 4.377078 3.126890 2.163852 3.007637 16 H 4.827898 4.497450 3.302127 2.166282 2.810503 17 S 4.917566 3.931715 2.585155 2.585155 3.931715 18 O 6.068858 5.023305 3.690218 3.690218 5.023305 19 O 5.414823 4.499164 3.328705 3.328705 4.499164 6 7 8 9 10 6 C 0.000000 7 H 2.157175 0.000000 8 H 3.414926 2.486754 0.000000 9 H 2.165474 4.312656 4.997150 0.000000 10 H 1.089459 2.484428 4.312656 2.486754 0.000000 11 C 3.818084 5.368391 4.614030 2.812032 4.708145 12 C 4.279506 4.708145 2.812032 4.614030 5.368391 13 H 4.827898 4.890785 2.725095 5.410009 5.897370 14 H 4.842671 5.109730 3.071761 5.230014 5.917540 15 H 4.295190 5.917540 5.230014 3.071761 5.109730 16 H 4.148488 5.897370 5.410009 2.725095 4.890785 17 S 4.917566 5.936994 4.444798 4.444798 5.936994 18 O 6.068858 7.081437 5.435851 5.435851 7.081436 19 O 5.414823 6.375691 4.953615 4.953616 6.375691 11 12 13 14 15 11 C 0.000000 12 C 2.677877 0.000000 13 H 3.596295 1.108424 0.000000 14 H 3.291096 1.108945 1.748898 0.000000 15 H 1.108945 3.291096 4.327881 3.585509 0.000000 16 H 1.108424 3.596295 4.370902 4.327881 1.748898 17 S 1.781670 1.781670 2.433842 2.433162 2.433162 18 O 2.649163 2.649163 3.299006 2.732625 2.732625 19 O 2.639282 2.639282 2.766006 3.522568 3.522568 16 17 18 19 16 H 0.000000 17 S 2.433842 0.000000 18 O 3.299006 1.446138 0.000000 19 O 2.766006 1.445469 2.490357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148073 0.6869579 0.6107867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5935830328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.996834773148E-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 0.000138109 0.000010171 -0.000639268 2 6 0.000113614 -0.000025287 -0.000095353 3 6 0.000084460 0.000006685 0.000403506 4 6 0.000084460 -0.000006680 0.000403508 5 6 0.000113614 0.000025286 -0.000095352 6 6 0.000138109 -0.000010180 -0.000639267 7 1 0.000003391 -0.000003550 -0.000091321 8 1 0.000009120 -0.000002206 -0.000008593 9 1 0.000009120 0.000002206 -0.000008593 10 1 0.000003391 0.000003549 -0.000091321 11 6 0.000084806 -0.000056925 0.000757480 12 6 0.000084807 0.000056934 0.000757480 13 1 0.000014663 -0.000044088 0.000088813 14 1 0.000014468 0.000041341 0.000103443 15 1 0.000014468 -0.000041339 0.000103444 16 1 0.000014663 0.000044089 0.000088812 17 16 -0.000280125 0.000000002 0.000113337 18 8 0.000737430 -0.000000008 -0.000911902 19 8 -0.001382568 0.000000001 -0.000238855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382568 RMS 0.000321918 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 = 0.012631988 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 = 16.11871 # 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 3.134382 0.697649 -0.065299 2 6 0 1.928410 1.410147 -0.146541 3 6 0 0.726988 0.710452 -0.216013 4 6 0 0.726983 -0.710459 -0.216004 5 6 0 1.928401 -1.410160 -0.146523 6 6 0 3.134378 -0.697669 -0.065290 7 1 0 4.075548 1.242224 0.002234 8 1 0 1.934490 2.498479 -0.144863 9 1 0 1.934476 -2.498492 -0.144831 10 1 0 4.075541 -1.242248 0.002250 11 6 0 -0.625265 -1.339712 -0.237738 12 6 0 -0.625257 1.339712 -0.237755 13 1 0 -0.703196 2.180362 0.480623 14 1 0 -0.847578 1.802255 -1.220905 15 1 0 -0.847589 -1.802267 -1.220881 16 1 0 -0.703209 -2.180352 0.480651 17 16 0 -1.732696 0.000006 0.152770 18 8 0 -2.847323 0.000003 -0.768699 19 8 0 -2.000382 0.000016 1.573277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403076 0.000000 3 C 2.412142 1.392054 0.000000 4 C 2.793036 2.438282 1.420912 0.000000 5 C 2.429783 2.820307 2.438282 1.392054 0.000000 6 C 1.395318 2.429783 2.793036 2.412142 1.403076 7 H 1.089457 2.158828 3.397539 3.882459 3.415774 8 H 2.165423 1.088350 2.158741 3.429346 3.908644 9 H 3.414882 3.908644 3.429346 2.158741 1.088350 10 H 2.157208 3.415774 3.882459 3.397539 2.158828 11 C 4.279664 3.753837 2.456060 1.491646 2.556266 12 C 3.817967 2.556266 1.491646 2.456060 3.753837 13 H 4.150117 2.812813 2.165955 3.299629 4.495605 14 H 4.290872 3.002351 2.163584 3.130943 4.379494 15 H 4.841595 4.379494 3.130943 2.163584 3.002351 16 H 4.827842 4.495605 3.299629 2.165955 2.812813 17 S 4.921657 3.934689 2.586654 2.586654 3.934689 18 O 6.063190 5.018287 3.685905 3.685905 5.018287 19 O 5.434834 4.514603 3.338386 3.338386 4.514604 6 7 8 9 10 6 C 0.000000 7 H 2.157208 0.000000 8 H 3.414882 2.486753 0.000000 9 H 2.165423 4.312630 4.996970 0.000000 10 H 1.089457 2.484473 4.312630 2.486753 0.000000 11 C 3.817967 5.368578 4.614399 2.811347 4.707937 12 C 4.279664 4.707937 2.811347 4.614399 5.368578 13 H 4.827842 4.893399 2.729436 5.407419 5.897409 14 H 4.841595 5.103614 3.063086 5.233945 5.916267 15 H 4.290872 5.916267 5.233946 3.063086 5.103614 16 H 4.150117 5.897409 5.407419 2.729436 4.893399 17 S 4.921657 5.941504 4.447382 4.447382 5.941504 18 O 6.063190 7.075563 5.431140 5.431140 7.075563 19 O 5.434834 6.397514 4.967649 4.967649 6.397514 11 12 13 14 15 11 C 0.000000 12 C 2.679424 0.000000 13 H 3.593471 1.108528 0.000000 14 H 3.299697 1.109033 1.749001 0.000000 15 H 1.109033 3.299697 4.333278 3.604522 0.000000 16 H 1.108528 3.593471 4.360714 4.333278 1.749001 17 S 1.781501 1.781501 2.433374 2.432801 2.432801 18 O 2.648452 2.648452 3.303339 2.729759 2.729759 19 O 2.639241 2.639241 2.762335 3.519158 3.519158 16 17 18 19 16 H 0.000000 17 S 2.433374 0.000000 18 O 3.303339 1.446202 0.000000 19 O 2.762335 1.445508 2.490414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158928 0.6860689 0.6099247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5424996953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000196 0.000000 0.000372 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) = -0.998471588141E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 0.000122579 0.000009997 -0.000607325 2 6 0.000103775 -0.000024733 -0.000091638 3 6 0.000079867 0.000007154 0.000382345 4 6 0.000079867 -0.000007149 0.000382343 5 6 0.000103775 0.000024731 -0.000091638 6 6 0.000122579 -0.000010006 -0.000607323 7 1 0.000001762 -0.000003525 -0.000086637 8 1 0.000008318 -0.000002163 -0.000008240 9 1 0.000008318 0.000002163 -0.000008241 10 1 0.000001762 0.000003524 -0.000086637 11 6 0.000079699 -0.000053252 0.000723970 12 6 0.000079699 0.000053262 0.000723970 13 1 0.000014019 -0.000043729 0.000083784 14 1 0.000013811 0.000038576 0.000100527 15 1 0.000013810 -0.000038575 0.000100528 16 1 0.000014020 0.000043730 0.000083783 17 16 -0.000259179 0.000000001 0.000107999 18 8 0.000720237 -0.000000007 -0.000857458 19 8 -0.001308719 0.000000001 -0.000244114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308719 RMS 0.000306127 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 = 0.013413029 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 = 16.36301 # 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 3.136540 0.697666 -0.075296 2 6 0 1.930022 1.410053 -0.148069 3 6 0 0.728055 0.710386 -0.209721 4 6 0 0.728051 -0.710393 -0.209712 5 6 0 1.930014 -1.410067 -0.148051 6 6 0 3.136536 -0.697686 -0.075288 7 1 0 4.078167 1.242246 -0.014581 8 1 0 1.936057 2.498392 -0.146500 9 1 0 1.936042 -2.498405 -0.146468 10 1 0 4.078159 -1.242270 -0.014565 11 6 0 -0.623802 -1.340463 -0.225766 12 6 0 -0.623794 1.340464 -0.225783 13 1 0 -0.700604 2.175128 0.499816 14 1 0 -0.845609 1.811770 -1.204973 15 1 0 -0.845620 -1.811781 -1.204949 16 1 0 -0.700617 -2.175117 0.499845 17 16 0 -1.734015 0.000006 0.153357 18 8 0 -2.838946 0.000003 -0.779809 19 8 0 -2.016680 0.000016 1.571001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403024 0.000000 3 C 2.412267 1.392142 0.000000 4 C 2.793120 2.438201 1.420778 0.000000 5 C 2.429720 2.820120 2.438201 1.392142 0.000000 6 C 1.395352 2.429720 2.793120 2.412267 1.403024 7 H 1.089455 2.158820 3.397676 3.882544 3.415719 8 H 2.165374 1.088356 2.158756 3.429223 3.908463 9 H 3.414840 3.908463 3.429223 2.158756 1.088356 10 H 2.157241 3.415719 3.882544 3.397676 2.158820 11 C 4.279812 3.754117 2.456371 1.491561 2.555946 12 C 3.817846 2.555946 1.491561 2.456371 3.754117 13 H 4.151786 2.815189 2.165636 3.297077 4.493718 14 H 4.286597 2.997090 2.163329 3.135005 4.381940 15 H 4.840562 4.381940 3.135005 2.163329 2.997090 16 H 4.827779 4.493718 3.297077 2.165636 2.815189 17 S 4.925579 3.937545 2.588099 2.588099 3.937545 18 O 6.057186 5.013022 3.681459 3.681459 5.013022 19 O 5.454603 4.529886 3.348010 3.348010 4.529886 6 7 8 9 10 6 C 0.000000 7 H 2.157241 0.000000 8 H 3.414840 2.486753 0.000000 9 H 2.165374 4.312605 4.996796 0.000000 10 H 1.089455 2.484516 4.312605 2.486753 0.000000 11 C 3.817846 5.368752 4.614755 2.810679 4.707726 12 C 4.279812 4.707726 2.810679 4.614755 5.368752 13 H 4.827779 4.896072 2.733899 5.404766 5.897438 14 H 4.840562 5.097544 3.054420 5.237903 5.915043 15 H 4.286597 5.915043 5.237903 3.054420 5.097544 16 H 4.151786 5.897438 5.404766 2.733899 4.896072 17 S 4.925579 5.945824 4.449862 4.449862 5.945824 18 O 6.057186 7.069313 5.426203 5.426203 7.069313 19 O 5.454603 6.419062 4.981548 4.981548 6.419062 11 12 13 14 15 11 C 0.000000 12 C 2.680928 0.000000 13 H 3.590509 1.108629 0.000000 14 H 3.308266 1.109119 1.749103 0.000000 15 H 1.109119 3.308266 4.338513 3.623551 0.000000 16 H 1.108629 3.590509 4.350246 4.338513 1.749103 17 S 1.781338 1.781338 2.432926 2.432450 2.432450 18 O 2.647769 2.647769 3.307736 2.727023 2.727023 19 O 2.639198 2.639198 2.758733 3.515663 3.515663 16 17 18 19 16 H 0.000000 17 S 2.432926 0.000000 18 O 3.307736 1.446261 0.000000 19 O 2.758733 1.445550 2.490468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169201 0.6852176 0.6090991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4935309980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100002774131 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=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-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 0.000107969 0.000009918 -0.000576071 2 6 0.000094544 -0.000024201 -0.000087852 3 6 0.000075365 0.000007506 0.000361747 4 6 0.000075365 -0.000007502 0.000361750 5 6 0.000094544 0.000024199 -0.000087850 6 6 0.000107969 -0.000009926 -0.000576071 7 1 0.000000247 -0.000003499 -0.000082068 8 1 0.000007559 -0.000002121 -0.000007885 9 1 0.000007559 0.000002121 -0.000007884 10 1 0.000000247 0.000003498 -0.000082068 11 6 0.000074729 -0.000049720 0.000690746 12 6 0.000074729 0.000049729 0.000690746 13 1 0.000013379 -0.000043313 0.000078791 14 1 0.000013180 0.000035819 0.000097579 15 1 0.000013180 -0.000035817 0.000097579 16 1 0.000013379 0.000043314 0.000078789 17 16 -0.000239454 0.000000002 0.000102744 18 8 0.000701994 -0.000000007 -0.000804462 19 8 -0.001236483 0.000000001 -0.000248260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236483 RMS 0.000290670 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 = 0.014255714 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 = 16.60731 # 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 3.138564 0.697683 -0.085280 2 6 0 1.931562 1.409963 -0.149610 3 6 0 0.729106 0.710321 -0.203453 4 6 0 0.729102 -0.710328 -0.203444 5 6 0 1.931554 -1.409976 -0.149592 6 6 0 3.138560 -0.697702 -0.085271 7 1 0 4.080600 1.242266 -0.031356 8 1 0 1.937551 2.498308 -0.148148 9 1 0 1.937536 -2.498321 -0.148116 10 1 0 4.080593 -1.242291 -0.031340 11 6 0 -0.622347 -1.341192 -0.213743 12 6 0 -0.622339 1.341193 -0.213760 13 1 0 -0.698009 2.169753 0.519069 14 1 0 -0.843678 1.821288 -1.188873 15 1 0 -0.843688 -1.821298 -1.188849 16 1 0 -0.698022 -2.169742 0.519097 17 16 0 -1.735275 0.000006 0.153942 18 8 0 -2.830372 0.000003 -0.790829 19 8 0 -2.032907 0.000016 1.568563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402974 0.000000 3 C 2.412388 1.392228 0.000000 4 C 2.793200 2.438123 1.420649 0.000000 5 C 2.429658 2.819940 2.438123 1.392228 0.000000 6 C 1.395385 2.429658 2.793200 2.412388 1.402974 7 H 1.089454 2.158812 3.397808 3.882625 3.415665 8 H 2.165326 1.088362 2.158771 3.429104 3.908289 9 H 3.414800 3.908289 3.429104 2.158771 1.088362 10 H 2.157272 3.415665 3.882625 3.397808 2.158812 11 C 4.279949 3.754387 2.456672 1.491479 2.555633 12 C 3.817723 2.555633 1.491479 2.456672 3.754387 13 H 4.153495 2.817633 2.165325 3.294470 4.491789 14 H 4.282366 2.991857 2.163087 3.139074 4.384414 15 H 4.839573 4.384414 3.139074 2.163087 2.991857 16 H 4.827710 4.491789 3.294470 2.165325 2.817633 17 S 4.929330 3.940282 2.589489 2.589489 3.940282 18 O 6.050848 5.007511 3.676880 3.676880 5.007511 19 O 5.474125 4.545007 3.357571 3.357572 4.545007 6 7 8 9 10 6 C 0.000000 7 H 2.157272 0.000000 8 H 3.414800 2.486753 0.000000 9 H 2.165326 4.312580 4.996629 0.000000 10 H 1.089454 2.484557 4.312580 2.486753 0.000000 11 C 3.817723 5.368913 4.615099 2.810028 4.707515 12 C 4.279949 4.707515 2.810028 4.615099 5.368913 13 H 4.827710 4.898806 2.738485 5.402050 5.897459 14 H 4.839573 5.091524 3.045767 5.241884 5.913868 15 H 4.282366 5.913868 5.241884 3.045767 5.091524 16 H 4.153495 5.897459 5.402050 2.738485 4.898806 17 S 4.929330 5.949954 4.452238 4.452238 5.949954 18 O 6.050848 7.062687 5.421038 5.421038 7.062687 19 O 5.474125 6.440333 4.995307 4.995307 6.440333 11 12 13 14 15 11 C 0.000000 12 C 2.682385 0.000000 13 H 3.587405 1.108727 0.000000 14 H 3.316797 1.109201 1.749203 0.000000 15 H 1.109201 3.316797 4.343581 3.642586 0.000000 16 H 1.108727 3.587405 4.339495 4.343581 1.749203 17 S 1.781183 1.781183 2.432497 2.432111 2.432111 18 O 2.647113 2.647113 3.312193 2.724421 2.724421 19 O 2.639154 2.639154 2.755204 3.512086 3.512086 16 17 18 19 16 H 0.000000 17 S 2.432497 0.000000 18 O 3.312193 1.446316 0.000000 19 O 2.755204 1.445592 2.490519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178907 0.6844038 0.6083099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4466772554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100150480518 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 0.000094340 0.000009776 -0.000545482 2 6 0.000085743 -0.000023690 -0.000084046 3 6 0.000071025 0.000007920 0.000341734 4 6 0.000071025 -0.000007915 0.000341733 5 6 0.000085743 0.000023689 -0.000084046 6 6 0.000094340 -0.000009784 -0.000545480 7 1 -0.000001164 -0.000003475 -0.000077600 8 1 0.000006842 -0.000002081 -0.000007529 9 1 0.000006842 0.000002080 -0.000007529 10 1 -0.000001164 0.000003474 -0.000077600 11 6 0.000069871 -0.000046276 0.000657814 12 6 0.000069872 0.000046285 0.000657815 13 1 0.000012741 -0.000042839 0.000073830 14 1 0.000012585 0.000033084 0.000094605 15 1 0.000012584 -0.000033084 0.000094606 16 1 0.000012742 0.000042841 0.000073830 17 16 -0.000220802 0.000000001 0.000097543 18 8 0.000682698 -0.000000006 -0.000752902 19 8 -0.001165863 0.000000001 -0.000251296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165863 RMS 0.000275538 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 = 0.015172568 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 = 16.85161 # 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 3.140454 0.697699 -0.095248 2 6 0 1.933030 1.409876 -0.151164 3 6 0 0.730138 0.710259 -0.197207 4 6 0 0.730134 -0.710266 -0.197198 5 6 0 1.933022 -1.409890 -0.151146 6 6 0 3.140450 -0.697719 -0.095239 7 1 0 4.082849 1.242285 -0.048092 8 1 0 1.938972 2.498227 -0.149807 9 1 0 1.938958 -2.498240 -0.149775 10 1 0 4.082842 -1.242310 -0.048076 11 6 0 -0.620901 -1.341896 -0.201671 12 6 0 -0.620893 1.341897 -0.201688 13 1 0 -0.695412 2.164236 0.538374 14 1 0 -0.841782 1.830803 -1.172605 15 1 0 -0.841793 -1.830813 -1.172581 16 1 0 -0.695425 -2.164225 0.538403 17 16 0 -1.736477 0.000006 0.154526 18 8 0 -2.821603 0.000003 -0.801757 19 8 0 -2.049059 0.000016 1.565963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402924 0.000000 3 C 2.412504 1.392312 0.000000 4 C 2.793278 2.438049 1.420525 0.000000 5 C 2.429598 2.819766 2.438049 1.392312 0.000000 6 C 1.395418 2.429598 2.793278 2.412504 1.402924 7 H 1.089453 2.158804 3.397935 3.882704 3.415613 8 H 2.165280 1.088368 2.158786 3.428989 3.908122 9 H 3.414761 3.908122 3.428989 2.158786 1.088368 10 H 2.157303 3.415613 3.882704 3.397935 2.158804 11 C 4.280078 3.754646 2.456963 1.491400 2.555327 12 C 3.817598 2.555327 1.491400 2.456963 3.754646 13 H 4.155247 2.820147 2.165023 3.291810 4.489820 14 H 4.278180 2.986654 2.162858 3.143147 4.386913 15 H 4.838627 4.386913 3.143147 2.162858 2.986654 16 H 4.827638 4.489819 3.291810 2.165023 2.820147 17 S 4.932911 3.942900 2.590823 2.590823 3.942900 18 O 6.044176 5.001755 3.672167 3.672167 5.001755 19 O 5.493399 4.559963 3.367069 3.367069 4.559963 6 7 8 9 10 6 C 0.000000 7 H 2.157303 0.000000 8 H 3.414761 2.486754 0.000000 9 H 2.165280 4.312557 4.996468 0.000000 10 H 1.089453 2.484596 4.312557 2.486754 0.000000 11 C 3.817598 5.369064 4.615430 2.809395 4.707304 12 C 4.280078 4.707304 2.809395 4.615430 5.369064 13 H 4.827638 4.901604 2.743196 5.399273 5.897474 14 H 4.838627 5.085556 3.037131 5.245885 5.912742 15 H 4.278181 5.912742 5.245885 3.037131 5.085556 16 H 4.155247 5.897473 5.399272 2.743196 4.901603 17 S 4.932911 5.953895 4.454509 4.454509 5.953895 18 O 6.044176 7.055689 5.415648 5.415648 7.055689 19 O 5.493399 6.461324 5.008924 5.008924 6.461324 11 12 13 14 15 11 C 0.000000 12 C 2.683794 0.000000 13 H 3.584157 1.108823 0.000000 14 H 3.325285 1.109279 1.749301 0.000000 15 H 1.109279 3.325285 4.348473 3.661616 0.000000 16 H 1.108823 3.584157 4.328462 4.348473 1.749301 17 S 1.781035 1.781035 2.432087 2.431783 2.431783 18 O 2.646486 2.646486 3.316707 2.721957 2.721957 19 O 2.639108 2.639108 2.751754 3.508426 3.508426 16 17 18 19 16 H 0.000000 17 S 2.432087 0.000000 18 O 3.316707 1.446367 0.000000 19 O 2.751754 1.445636 2.490567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188062 0.6836274 0.6075569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4019378925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100290430455 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=6.41D-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 0.000081615 0.000009654 -0.000515543 2 6 0.000077446 -0.000023200 -0.000080206 3 6 0.000066816 0.000008299 0.000322257 4 6 0.000066816 -0.000008296 0.000322260 5 6 0.000077446 0.000023199 -0.000080204 6 6 0.000081615 -0.000009661 -0.000515542 7 1 -0.000002472 -0.000003452 -0.000073234 8 1 0.000006167 -0.000002041 -0.000007170 9 1 0.000006167 0.000002041 -0.000007169 10 1 -0.000002472 0.000003452 -0.000073234 11 6 0.000065141 -0.000042960 0.000625177 12 6 0.000065141 0.000042967 0.000625177 13 1 0.000012107 -0.000042308 0.000068911 14 1 0.000012017 0.000030370 0.000091602 15 1 0.000012018 -0.000030367 0.000091601 16 1 0.000012106 0.000042308 0.000068908 17 16 -0.000203251 0.000000001 0.000092418 18 8 0.000662404 -0.000000006 -0.000702758 19 8 -0.001096830 0.000000001 -0.000253249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096830 RMS 0.000260720 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 = 0.016171487 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 = 17.09591 # 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 3.142210 0.697715 -0.105203 2 6 0 1.934424 1.409793 -0.152729 3 6 0 0.731152 0.710199 -0.190983 4 6 0 0.731148 -0.710206 -0.190973 5 6 0 1.934416 -1.409807 -0.152711 6 6 0 3.142206 -0.697735 -0.105194 7 1 0 4.084915 1.242304 -0.064789 8 1 0 1.940321 2.498150 -0.151476 9 1 0 1.940306 -2.498163 -0.151444 10 1 0 4.084908 -1.242329 -0.064773 11 6 0 -0.619465 -1.342575 -0.189552 12 6 0 -0.619457 1.342576 -0.189569 13 1 0 -0.692815 2.158578 0.557727 14 1 0 -0.839922 1.840311 -1.156173 15 1 0 -0.839933 -1.840321 -1.156148 16 1 0 -0.692828 -2.158567 0.557755 17 16 0 -1.737619 0.000006 0.155107 18 8 0 -2.812641 0.000003 -0.812591 19 8 0 -2.065134 0.000016 1.563201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402876 0.000000 3 C 2.412615 1.392393 0.000000 4 C 2.793352 2.437977 1.420405 0.000000 5 C 2.429541 2.819600 2.437977 1.392393 0.000000 6 C 1.395449 2.429541 2.793352 2.412615 1.402876 7 H 1.089451 2.158796 3.398056 3.882779 3.415563 8 H 2.165235 1.088373 2.158800 3.428878 3.907961 9 H 3.414725 3.907961 3.428878 2.158800 1.088373 10 H 2.157332 3.415563 3.882779 3.398056 2.158796 11 C 4.280198 3.754895 2.457244 1.491324 2.555031 12 C 3.817473 2.555031 1.491324 2.457244 3.754895 13 H 4.157044 2.822731 2.164729 3.289095 4.487810 14 H 4.274043 2.981483 2.162642 3.147222 4.389436 15 H 4.837724 4.389436 3.147222 2.162642 2.981483 16 H 4.827564 4.487809 3.289095 2.164729 2.822731 17 S 4.936323 3.945397 2.592100 2.592100 3.945397 18 O 6.037172 4.995753 3.667321 3.667321 4.995753 19 O 5.512421 4.574752 3.376498 3.376498 4.574752 6 7 8 9 10 6 C 0.000000 7 H 2.157332 0.000000 8 H 3.414725 2.486755 0.000000 9 H 2.165235 4.312534 4.996313 0.000000 10 H 1.089451 2.484633 4.312534 2.486755 0.000000 11 C 3.817473 5.369204 4.615747 2.808783 4.707094 12 C 4.280198 4.707094 2.808783 4.615747 5.369204 13 H 4.827564 4.904466 2.748033 5.396433 5.897483 14 H 4.837724 5.079641 3.028518 5.249905 5.911664 15 H 4.274043 5.911664 5.249905 3.028518 5.079641 16 H 4.157044 5.897483 5.396433 2.748033 4.904466 17 S 4.936323 5.957647 4.456675 4.456675 5.957647 18 O 6.037172 7.048319 5.410033 5.410033 7.048319 19 O 5.512421 6.482032 5.022396 5.022396 6.482032 11 12 13 14 15 11 C 0.000000 12 C 2.685152 0.000000 13 H 3.580765 1.108915 0.000000 14 H 3.333724 1.109354 1.749396 0.000000 15 H 1.109354 3.333724 4.353183 3.680631 0.000000 16 H 1.108915 3.580765 4.317145 4.353183 1.749396 17 S 1.780894 1.780894 2.431697 2.431467 2.431467 18 O 2.645886 2.645886 3.321277 2.719632 2.719632 19 O 2.639063 2.639063 2.748386 3.504685 3.504685 16 17 18 19 16 H 0.000000 17 S 2.431697 0.000000 18 O 3.321277 1.446413 0.000000 19 O 2.748386 1.445681 2.490613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196681 0.6828883 0.6068400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3593116350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100422771383 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=9.82D-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=7.85D-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 0.000069777 0.000009530 -0.000486232 2 6 0.000069623 -0.000022732 -0.000076336 3 6 0.000062751 0.000008670 0.000303303 4 6 0.000062751 -0.000008665 0.000303302 5 6 0.000069624 0.000022731 -0.000076337 6 6 0.000069777 -0.000009536 -0.000486231 7 1 -0.000003680 -0.000003430 -0.000068968 8 1 0.000005532 -0.000002004 -0.000006810 9 1 0.000005532 0.000002004 -0.000006810 10 1 -0.000003680 0.000003429 -0.000068969 11 6 0.000060529 -0.000039766 0.000592832 12 6 0.000060529 0.000039774 0.000592833 13 1 0.000011475 -0.000041718 0.000064030 14 1 0.000011479 0.000027676 0.000088568 15 1 0.000011479 -0.000027676 0.000088569 16 1 0.000011476 0.000041719 0.000064031 17 16 -0.000186763 0.000000001 0.000087367 18 8 0.000641151 -0.000000005 -0.000653998 19 8 -0.001029363 0.000000001 -0.000254145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029363 RMS 0.000246206 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 = 0.017265613 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 = 17.34021 # 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 3.143832 0.697730 -0.115143 2 6 0 1.935744 1.409714 -0.154306 3 6 0 0.732147 0.710141 -0.184779 4 6 0 0.732143 -0.710148 -0.184770 5 6 0 1.935736 -1.409727 -0.154288 6 6 0 3.143828 -0.697750 -0.115134 7 1 0 4.086799 1.242321 -0.081448 8 1 0 1.941596 2.498076 -0.153155 9 1 0 1.941581 -2.498089 -0.153122 10 1 0 4.086791 -1.242347 -0.081432 11 6 0 -0.618037 -1.343228 -0.177388 12 6 0 -0.618029 1.343229 -0.177406 13 1 0 -0.690219 2.152778 0.577120 14 1 0 -0.838097 1.849805 -1.139578 15 1 0 -0.838108 -1.849815 -1.139553 16 1 0 -0.690232 -2.152767 0.577149 17 16 0 -1.738702 0.000006 0.155687 18 8 0 -2.803485 0.000003 -0.823328 19 8 0 -2.081129 0.000016 1.560276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402829 0.000000 3 C 2.412722 1.392471 0.000000 4 C 2.793423 2.437909 1.420290 0.000000 5 C 2.429486 2.819441 2.437909 1.392471 0.000000 6 C 1.395480 2.429486 2.793423 2.412722 1.402829 7 H 1.089450 2.158787 3.398173 3.882851 3.415514 8 H 2.165193 1.088378 2.158814 3.428772 3.907808 9 H 3.414690 3.907808 3.428772 2.158814 1.088378 10 H 2.157361 3.415514 3.882851 3.398173 2.158787 11 C 4.280309 3.755132 2.457514 1.491251 2.554743 12 C 3.817348 2.554743 1.491251 2.457514 3.755132 13 H 4.158887 2.825387 2.164444 3.286326 4.485760 14 H 4.269954 2.976346 2.162439 3.151297 4.391981 15 H 4.836864 4.391981 3.151297 2.162439 2.976346 16 H 4.827488 4.485760 3.286326 2.164444 2.825387 17 S 4.939565 3.947775 2.593319 2.593319 3.947775 18 O 6.029837 4.989506 3.662340 3.662340 4.989506 19 O 5.531189 4.589369 3.385855 3.385855 4.589369 6 7 8 9 10 6 C 0.000000 7 H 2.157361 0.000000 8 H 3.414690 2.486756 0.000000 9 H 2.165193 4.312513 4.996165 0.000000 10 H 1.089450 2.484668 4.312513 2.486756 0.000000 11 C 3.817348 5.369334 4.616051 2.808192 4.706888 12 C 4.280309 4.706888 2.808192 4.616051 5.369334 13 H 4.827488 4.907397 2.752995 5.393533 5.897490 14 H 4.836864 5.073783 3.019930 5.253941 5.910635 15 H 4.269954 5.910635 5.253941 3.019930 5.073783 16 H 4.158887 5.897490 5.393533 2.752995 4.907397 17 S 4.939565 5.961211 4.458736 4.458736 5.961211 18 O 6.029837 7.040579 5.404193 5.404193 7.040579 19 O 5.531189 6.502454 5.035719 5.035719 6.502454 11 12 13 14 15 11 C 0.000000 12 C 2.686457 0.000000 13 H 3.577227 1.109004 0.000000 14 H 3.342109 1.109425 1.749489 0.000000 15 H 1.109425 3.342109 4.357705 3.699621 0.000000 16 H 1.109004 3.577227 4.305545 4.357705 1.749489 17 S 1.780760 1.780760 2.431327 2.431164 2.431164 18 O 2.645315 2.645315 3.325897 2.717450 2.717450 19 O 2.639018 2.639018 2.745106 3.500865 3.500865 16 17 18 19 16 H 0.000000 17 S 2.431327 0.000000 18 O 3.325897 1.446456 0.000000 19 O 2.745106 1.445727 2.490656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204777 0.6821864 0.6061591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3187976069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100547645460 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-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 0.000058807 0.000009386 -0.000457525 2 6 0.000062244 -0.000022288 -0.000072447 3 6 0.000058840 0.000009051 0.000284844 4 6 0.000058840 -0.000009048 0.000284845 5 6 0.000062244 0.000022286 -0.000072444 6 6 0.000058806 -0.000009392 -0.000457523 7 1 -0.000004792 -0.000003409 -0.000064801 8 1 0.000004937 -0.000001969 -0.000006451 9 1 0.000004937 0.000001968 -0.000006449 10 1 -0.000004792 0.000003408 -0.000064800 11 6 0.000056031 -0.000036694 0.000560779 12 6 0.000056032 0.000036701 0.000560779 13 1 0.000010849 -0.000041070 0.000059196 14 1 0.000010966 0.000025013 0.000085508 15 1 0.000010967 -0.000025009 0.000085507 16 1 0.000010849 0.000041069 0.000059193 17 16 -0.000171305 0.000000001 0.000082391 18 8 0.000618974 -0.000000006 -0.000606591 19 8 -0.000963435 0.000000001 -0.000254011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963435 RMS 0.000231984 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 = 0.018476427 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 = 17.58451 # 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 3.145321 0.697745 -0.125068 2 6 0 1.936990 1.409638 -0.155892 3 6 0 0.733123 0.710086 -0.178595 4 6 0 0.733118 -0.710093 -0.178586 5 6 0 1.936982 -1.409651 -0.155874 6 6 0 3.145317 -0.697765 -0.125059 7 1 0 4.088500 1.242338 -0.098070 8 1 0 1.942798 2.498005 -0.154841 9 1 0 1.942783 -2.498019 -0.154809 10 1 0 4.088493 -1.242363 -0.098054 11 6 0 -0.616620 -1.343853 -0.165181 12 6 0 -0.616612 1.343854 -0.165199 13 1 0 -0.687626 2.146837 0.596548 14 1 0 -0.836305 1.859282 -1.122823 15 1 0 -0.836316 -1.859292 -1.122798 16 1 0 -0.687638 -2.146825 0.596576 17 16 0 -1.739726 0.000006 0.156264 18 8 0 -2.794139 0.000003 -0.833967 19 8 0 -2.097041 0.000016 1.557188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402784 0.000000 3 C 2.412824 1.392546 0.000000 4 C 2.793491 2.437844 1.420179 0.000000 5 C 2.429434 2.819289 2.437844 1.392546 0.000000 6 C 1.395510 2.429434 2.793491 2.412824 1.402784 7 H 1.089449 2.158779 3.398284 3.882919 3.415468 8 H 2.165152 1.088383 2.158827 3.428671 3.907661 9 H 3.414657 3.907661 3.428671 2.158827 1.088383 10 H 2.157388 3.415468 3.882919 3.398284 2.158779 11 C 4.280412 3.755359 2.457773 1.491182 2.554466 12 C 3.817224 2.554466 1.491182 2.457773 3.755359 13 H 4.160778 2.828116 2.164168 3.283503 4.483672 14 H 4.265915 2.971246 2.162249 3.155370 4.394547 15 H 4.836045 4.394546 3.155370 2.162249 2.971246 16 H 4.827414 4.483672 3.283503 2.164168 2.828116 17 S 4.942638 3.950031 2.594480 2.594480 3.950031 18 O 6.022172 4.983015 3.657226 3.657226 4.983015 19 O 5.549700 4.603812 3.395139 3.395139 4.603812 6 7 8 9 10 6 C 0.000000 7 H 2.157388 0.000000 8 H 3.414657 2.486757 0.000000 9 H 2.165152 4.312492 4.996024 0.000000 10 H 1.089449 2.484702 4.312492 2.486757 0.000000 11 C 3.817224 5.369454 4.616340 2.807623 4.706686 12 C 4.280412 4.706686 2.807623 4.616340 5.369454 13 H 4.827414 4.910396 2.758085 5.390572 5.897496 14 H 4.836045 5.067983 3.011373 5.257990 5.909653 15 H 4.265915 5.909653 5.257990 3.011373 5.067983 16 H 4.160778 5.897496 5.390572 2.758085 4.910396 17 S 4.942638 5.964587 4.460692 4.460692 5.964587 18 O 6.022172 7.032472 5.398129 5.398129 7.032472 19 O 5.549700 6.522589 5.048890 5.048890 6.522589 11 12 13 14 15 11 C 0.000000 12 C 2.687707 0.000000 13 H 3.573540 1.109091 0.000000 14 H 3.350435 1.109493 1.749579 0.000000 15 H 1.109493 3.350435 4.362033 3.718574 0.000000 16 H 1.109091 3.573540 4.293662 4.362033 1.749579 17 S 1.780633 1.780633 2.430977 2.430872 2.430872 18 O 2.644771 2.644771 3.330566 2.715413 2.715413 19 O 2.638975 2.638975 2.741919 3.496967 3.496967 16 17 18 19 16 H 0.000000 17 S 2.430977 0.000000 18 O 3.330566 1.446493 0.000000 19 O 2.741919 1.445774 2.490696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212365 0.6815216 0.6055141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2803951294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100665189295 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=3.56D-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 0.000048639 0.000009296 -0.000429402 2 6 0.000055375 -0.000021867 -0.000068530 3 6 0.000055049 0.000009367 0.000266860 4 6 0.000055048 -0.000009362 0.000266860 5 6 0.000055376 0.000021866 -0.000068537 6 6 0.000048638 -0.000009302 -0.000429407 7 1 -0.000005813 -0.000003389 -0.000060722 8 1 0.000004381 -0.000001935 -0.000006088 9 1 0.000004381 0.000001935 -0.000006093 10 1 -0.000005812 0.000003388 -0.000060725 11 6 0.000051657 -0.000033768 0.000529011 12 6 0.000051658 0.000033775 0.000529011 13 1 0.000010225 -0.000040360 0.000054404 14 1 0.000010479 0.000022370 0.000082413 15 1 0.000010478 -0.000022374 0.000082415 16 1 0.000010227 0.000040363 0.000054408 17 16 -0.000156847 0.000000001 0.000077502 18 8 0.000595883 -0.000000005 -0.000560540 19 8 -0.000899021 0.000000002 -0.000252838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899021 RMS 0.000218045 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 = 0.019802957 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 = 17.82881 # 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 3.146676 0.697759 -0.134979 2 6 0 1.938162 1.409566 -0.157488 3 6 0 0.734078 0.710034 -0.172430 4 6 0 0.734074 -0.710040 -0.172421 5 6 0 1.938153 -1.409579 -0.157470 6 6 0 3.146672 -0.697780 -0.134970 7 1 0 4.090021 1.242354 -0.114656 8 1 0 1.943926 2.497938 -0.156535 9 1 0 1.943911 -2.497952 -0.156503 10 1 0 4.090014 -1.242379 -0.114641 11 6 0 -0.615212 -1.344450 -0.152934 12 6 0 -0.615204 1.344451 -0.152952 13 1 0 -0.685036 2.140754 0.616003 14 1 0 -0.834546 1.868735 -1.105910 15 1 0 -0.834557 -1.868745 -1.105886 16 1 0 -0.685049 -2.140742 0.616031 17 16 0 -1.740692 0.000006 0.156839 18 8 0 -2.784603 0.000003 -0.844506 19 8 0 -2.112867 0.000016 1.553937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402741 0.000000 3 C 2.412920 1.392618 0.000000 4 C 2.793555 2.437782 1.420074 0.000000 5 C 2.429384 2.819145 2.437782 1.392618 0.000000 6 C 1.395539 2.429384 2.793555 2.412920 1.402741 7 H 1.089448 2.158771 3.398390 3.882984 3.415423 8 H 2.165113 1.088388 2.158839 3.428574 3.907522 9 H 3.414626 3.907522 3.428574 2.158839 1.088388 10 H 2.157415 3.415423 3.882984 3.398390 2.158771 11 C 4.280507 3.755574 2.458021 1.491116 2.554200 12 C 3.817103 2.554200 1.491116 2.458021 3.755574 13 H 4.162719 2.830917 2.163902 3.280627 4.481546 14 H 4.261927 2.966185 2.162072 3.159439 4.397130 15 H 4.835269 4.397130 3.159439 2.162072 2.966184 16 H 4.827341 4.481546 3.280627 2.163902 2.830917 17 S 4.945542 3.952167 2.595581 2.595581 3.952167 18 O 6.014180 4.976280 3.651978 3.651978 4.976280 19 O 5.567951 4.618077 3.404345 3.404345 4.618078 6 7 8 9 10 6 C 0.000000 7 H 2.157415 0.000000 8 H 3.414626 2.486759 0.000000 9 H 2.165113 4.312473 4.995890 0.000000 10 H 1.089448 2.484733 4.312473 2.486759 0.000000 11 C 3.817103 5.369566 4.616616 2.807079 4.706489 12 C 4.280507 4.706489 2.807079 4.616616 5.369566 13 H 4.827341 4.913467 2.763302 5.387553 5.897503 14 H 4.835269 5.062243 3.002851 5.262049 5.908718 15 H 4.261927 5.908718 5.262049 3.002851 5.062243 16 H 4.162719 5.897502 5.387552 2.763302 4.913467 17 S 4.945542 5.967776 4.462541 4.462541 5.967776 18 O 6.014180 7.024000 5.391843 5.391843 7.024000 19 O 5.567951 6.542433 5.061906 5.061907 6.542433 11 12 13 14 15 11 C 0.000000 12 C 2.688901 0.000000 13 H 3.569704 1.109174 0.000000 14 H 3.358695 1.109556 1.749667 0.000000 15 H 1.109556 3.358695 4.366159 3.737481 0.000000 16 H 1.109174 3.569704 4.281497 4.366159 1.749667 17 S 1.780513 1.780513 2.430647 2.430593 2.430593 18 O 2.644254 2.644254 3.335279 2.713524 2.713524 19 O 2.638933 2.638933 2.738828 3.492993 3.492993 16 17 18 19 16 H 0.000000 17 S 2.430647 0.000000 18 O 3.335279 1.446527 0.000000 19 O 2.738828 1.445821 2.490734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219458 0.6808938 0.6049050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441022835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000153 0.000000 0.000408 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) = -0.100775533753 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 0.000039281 0.000009192 -0.000401849 2 6 0.000048943 -0.000021464 -0.000064616 3 6 0.000051405 0.000009678 0.000249329 4 6 0.000051406 -0.000009678 0.000249324 5 6 0.000048942 0.000021462 -0.000064606 6 6 0.000039281 -0.000009197 -0.000401835 7 1 -0.000006743 -0.000003369 -0.000056739 8 1 0.000003861 -0.000001903 -0.000005737 9 1 0.000003861 0.000001903 -0.000005729 10 1 -0.000006744 0.000003369 -0.000056734 11 6 0.000047397 -0.000030978 0.000497526 12 6 0.000047396 0.000030983 0.000497526 13 1 0.000009609 -0.000039596 0.000049670 14 1 0.000010013 0.000019770 0.000079291 15 1 0.000010016 -0.000019760 0.000079289 16 1 0.000009607 0.000039593 0.000049662 17 16 -0.000143351 0.000000002 0.000072686 18 8 0.000571910 -0.000000003 -0.000515792 19 8 -0.000836091 -0.000000003 -0.000250665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836091 RMS 0.000204375 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 = 0.021275607 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 = 18.07311 # 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 3.147899 0.697773 -0.144876 2 6 0 1.939258 1.409498 -0.159092 3 6 0 0.735013 0.709984 -0.166283 4 6 0 0.735009 -0.709990 -0.166273 5 6 0 1.939250 -1.409511 -0.159074 6 6 0 3.147895 -0.697793 -0.144866 7 1 0 4.091362 1.242368 -0.131207 8 1 0 1.944980 2.497875 -0.158236 9 1 0 1.944966 -2.497888 -0.158203 10 1 0 4.091355 -1.242394 -0.131191 11 6 0 -0.613814 -1.345017 -0.140648 12 6 0 -0.613806 1.345019 -0.140665 13 1 0 -0.682452 2.134531 0.635480 14 1 0 -0.832819 1.878161 -1.088843 15 1 0 -0.832830 -1.878170 -1.088819 16 1 0 -0.682465 -2.134519 0.635507 17 16 0 -1.741598 0.000006 0.157411 18 8 0 -2.774878 0.000003 -0.854943 19 8 0 -2.128604 0.000016 1.550522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402699 0.000000 3 C 2.413011 1.392687 0.000000 4 C 2.793616 2.437724 1.419974 0.000000 5 C 2.429337 2.819009 2.437724 1.392687 0.000000 6 C 1.395566 2.429337 2.793616 2.413011 1.402699 7 H 1.089447 2.158764 3.398491 3.883045 3.415381 8 H 2.165077 1.088392 2.158851 3.428482 3.907390 9 H 3.414597 3.907390 3.428482 2.158851 1.088392 10 H 2.157439 3.415381 3.883045 3.398491 2.158764 11 C 4.280595 3.755778 2.458256 1.491053 2.553945 12 C 3.816985 2.553945 1.491053 2.458256 3.755778 13 H 4.164711 2.833793 2.163646 3.277698 4.479383 14 H 4.257993 2.961164 2.161909 3.163502 4.399730 15 H 4.834533 4.399729 3.163502 2.161909 2.961164 16 H 4.827273 4.479383 3.277698 2.163646 2.833793 17 S 4.948276 3.954181 2.596623 2.596623 3.954181 18 O 6.005861 4.969302 3.646596 3.646596 4.969302 19 O 5.585940 4.632162 3.413470 3.413470 4.632162 6 7 8 9 10 6 C 0.000000 7 H 2.157439 0.000000 8 H 3.414597 2.486761 0.000000 9 H 2.165077 4.312455 4.995763 0.000000 10 H 1.089447 2.484763 4.312455 2.486761 0.000000 11 C 3.816985 5.369668 4.616877 2.806559 4.706297 12 C 4.280595 4.706297 2.806559 4.616877 5.369668 13 H 4.827272 4.916611 2.768647 5.384474 5.897511 14 H 4.834533 5.056565 2.994368 5.266116 5.907829 15 H 4.257992 5.907829 5.266116 2.994369 5.056565 16 H 4.164711 5.897511 5.384475 2.768647 4.916611 17 S 4.948276 5.970778 4.464285 4.464285 5.970778 18 O 6.005861 7.015163 5.385334 5.385335 7.015163 19 O 5.585940 6.561984 5.074766 5.074765 6.561984 11 12 13 14 15 11 C 0.000000 12 C 2.690036 0.000000 13 H 3.565717 1.109253 0.000000 14 H 3.366885 1.109616 1.749750 0.000000 15 H 1.109616 3.366884 4.370078 3.756330 0.000000 16 H 1.109253 3.565718 4.269050 4.370079 1.749750 17 S 1.780400 1.780400 2.430337 2.430328 2.430328 18 O 2.643765 2.643765 3.340032 2.711786 2.711786 19 O 2.638894 2.638894 2.735838 3.488945 3.488945 16 17 18 19 16 H 0.000000 17 S 2.430337 0.000000 18 O 3.340032 1.446557 0.000000 19 O 2.735839 1.445868 2.490769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226069 0.6803029 0.6043316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099178667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100878803700 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=1.60D-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 0.000030711 0.000009078 -0.000374813 2 6 0.000042929 -0.000021088 -0.000060666 3 6 0.000047916 0.000009998 0.000232205 4 6 0.000047915 -0.000009991 0.000232218 5 6 0.000042932 0.000021088 -0.000060674 6 6 0.000030711 -0.000009084 -0.000374828 7 1 -0.000007591 -0.000003351 -0.000052830 8 1 0.000003378 -0.000001873 -0.000005371 9 1 0.000003379 0.000001873 -0.000005379 10 1 -0.000007590 0.000003349 -0.000052837 11 6 0.000043244 -0.000028318 0.000466313 12 6 0.000043245 0.000028326 0.000466313 13 1 0.000008996 -0.000038767 0.000044971 14 1 0.000009572 0.000017188 0.000076137 15 1 0.000009570 -0.000017197 0.000076138 16 1 0.000008998 0.000038770 0.000044979 17 16 -0.000130802 -0.000000001 0.000067948 18 8 0.000547091 -0.000000006 -0.000472321 19 8 -0.000774605 0.000000006 -0.000247504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774605 RMS 0.000190964 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 = 0.022921593 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 = 18.31741 # 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 3.148989 0.697786 -0.154758 2 6 0 1.940279 1.409433 -0.160704 3 6 0 0.735928 0.709937 -0.160152 4 6 0 0.735924 -0.709943 -0.160142 5 6 0 1.940271 -1.409447 -0.160686 6 6 0 3.148985 -0.697807 -0.154749 7 1 0 4.092523 1.242382 -0.147723 8 1 0 1.945960 2.497815 -0.159942 9 1 0 1.945946 -2.497828 -0.159910 10 1 0 4.092516 -1.242408 -0.147707 11 6 0 -0.612427 -1.345555 -0.128325 12 6 0 -0.612419 1.345556 -0.128343 13 1 0 -0.679875 2.128168 0.654971 14 1 0 -0.831122 1.887551 -1.071625 15 1 0 -0.831133 -1.887561 -1.071600 16 1 0 -0.679888 -2.128155 0.654999 17 16 0 -1.742446 0.000006 0.157979 18 8 0 -2.764967 0.000002 -0.865276 19 8 0 -2.144250 0.000017 1.546945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402660 0.000000 3 C 2.413098 1.392752 0.000000 4 C 2.793674 2.437669 1.419879 0.000000 5 C 2.429293 2.818880 2.437669 1.392752 0.000000 6 C 1.395593 2.429293 2.793674 2.413098 1.402660 7 H 1.089446 2.158756 3.398586 3.883103 3.415341 8 H 2.165042 1.088397 2.158862 3.428396 3.907266 9 H 3.414570 3.907266 3.428396 2.158862 1.088397 10 H 2.157463 3.415341 3.883103 3.398586 2.158756 11 C 4.280676 3.755971 2.458479 1.490994 2.553703 12 C 3.816870 2.553703 1.490994 2.458479 3.755971 13 H 4.166756 2.836744 2.163401 3.274717 4.477184 14 H 4.254112 2.956187 2.161760 3.167556 4.402343 15 H 4.833838 4.402343 3.167556 2.161760 2.956187 16 H 4.827209 4.477184 3.274717 2.163401 2.836744 17 S 4.950842 3.956072 2.597604 2.597604 3.956072 18 O 5.997217 4.962082 3.641081 3.641081 4.962082 19 O 5.603664 4.646063 3.422512 3.422512 4.646063 6 7 8 9 10 6 C 0.000000 7 H 2.157463 0.000000 8 H 3.414570 2.486763 0.000000 9 H 2.165042 4.312437 4.995643 0.000000 10 H 1.089446 2.484790 4.312437 2.486763 0.000000 11 C 3.816870 5.369763 4.617124 2.806066 4.706113 12 C 4.280676 4.706113 2.806066 4.617124 5.369763 13 H 4.827209 4.919829 2.774119 5.381339 5.897524 14 H 4.833837 5.050952 2.985929 5.270188 5.906985 15 H 4.254112 5.906986 5.270188 2.985929 5.050952 16 H 4.166755 5.897524 5.381339 2.774119 4.919829 17 S 4.950842 5.973593 4.465922 4.465922 5.973593 18 O 5.997217 7.005966 5.378605 5.378605 7.005966 19 O 5.603664 6.581240 5.087463 5.087464 6.581240 11 12 13 14 15 11 C 0.000000 12 C 2.691111 0.000000 13 H 3.561580 1.109329 0.000000 14 H 3.374999 1.109672 1.749830 0.000000 15 H 1.109672 3.374999 4.373786 3.775112 0.000000 16 H 1.109329 3.561580 4.256323 4.373786 1.749830 17 S 1.780294 1.780294 2.430047 2.430075 2.430075 18 O 2.643302 2.643302 3.344824 2.710199 2.710199 19 O 2.638858 2.638858 2.732955 3.484825 3.484825 16 17 18 19 16 H 0.000000 17 S 2.430047 0.000000 18 O 3.344824 1.446582 0.000000 19 O 2.732955 1.445916 2.490802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232210 0.6797487 0.6037938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1778416587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100975117843 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-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 0.000022855 0.000009033 -0.000348316 2 6 0.000037426 -0.000020736 -0.000056735 3 6 0.000044533 0.000010234 0.000215511 4 6 0.000044534 -0.000010235 0.000215493 5 6 0.000037424 0.000020734 -0.000056728 6 6 0.000022856 -0.000009037 -0.000348295 7 1 -0.000008352 -0.000003333 -0.000049016 8 1 0.000002932 -0.000001845 -0.000005023 9 1 0.000002931 0.000001845 -0.000005015 10 1 -0.000008354 0.000003334 -0.000049007 11 6 0.000039203 -0.000025815 0.000435366 12 6 0.000039203 0.000025818 0.000435366 13 1 0.000008392 -0.000037884 0.000040340 14 1 0.000009147 0.000014660 0.000072953 15 1 0.000009149 -0.000014650 0.000072953 16 1 0.000008391 0.000037882 0.000040331 17 16 -0.000119127 0.000000006 0.000063326 18 8 0.000521394 -0.000000003 -0.000430135 19 8 -0.000714537 -0.000000007 -0.000243370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714537 RMS 0.000177798 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 = 0.024771274 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 = 18.56171 # 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 3.149946 0.697798 -0.164626 2 6 0 1.941225 1.409373 -0.162322 3 6 0 0.736821 0.709892 -0.154036 4 6 0 0.736817 -0.709898 -0.154027 5 6 0 1.941217 -1.409386 -0.162303 6 6 0 3.149942 -0.697819 -0.164616 7 1 0 4.093505 1.242395 -0.164206 8 1 0 1.946866 2.497758 -0.161654 9 1 0 1.946852 -2.497772 -0.161621 10 1 0 4.093498 -1.242421 -0.164190 11 6 0 -0.611051 -1.346061 -0.115968 12 6 0 -0.611043 1.346063 -0.115985 13 1 0 -0.677307 2.121666 0.674471 14 1 0 -0.829455 1.896904 -1.054258 15 1 0 -0.829466 -1.896912 -1.054234 16 1 0 -0.677319 -2.121653 0.674498 17 16 0 -1.743235 0.000006 0.158545 18 8 0 -2.754870 0.000003 -0.875503 19 8 0 -2.159802 0.000016 1.543204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402623 0.000000 3 C 2.413178 1.392814 0.000000 4 C 2.793728 2.437617 1.419790 0.000000 5 C 2.429251 2.818759 2.437617 1.392814 0.000000 6 C 1.395618 2.429251 2.793728 2.413178 1.402623 7 H 1.089445 2.158749 3.398675 3.883157 3.415303 8 H 2.165009 1.088400 2.158873 3.428314 3.907149 9 H 3.414545 3.907149 3.428314 2.158873 1.088400 10 H 2.157485 3.415303 3.883157 3.398675 2.158749 11 C 4.280751 3.756152 2.458689 1.490939 2.553473 12 C 3.816759 2.553473 1.490939 2.458689 3.756152 13 H 4.168854 2.839770 2.163166 3.271683 4.474950 14 H 4.250286 2.951255 2.161624 3.171599 4.404969 15 H 4.833182 4.404969 3.171599 2.161623 2.951255 16 H 4.827152 4.474951 3.271683 2.163166 2.839769 17 S 4.953238 3.957842 2.598523 2.598523 3.957842 18 O 5.988249 4.954620 3.635432 3.635432 4.954620 19 O 5.621122 4.659778 3.431469 3.431469 4.659778 6 7 8 9 10 6 C 0.000000 7 H 2.157485 0.000000 8 H 3.414545 2.486765 0.000000 9 H 2.165009 4.312421 4.995530 0.000000 10 H 1.089445 2.484816 4.312421 2.486765 0.000000 11 C 3.816759 5.369849 4.617356 2.805600 4.705937 12 C 4.280751 4.705937 2.805600 4.617356 5.369849 13 H 4.827152 4.923123 2.779719 5.378146 5.897543 14 H 4.833182 5.045405 2.977537 5.274263 5.906187 15 H 4.250286 5.906187 5.274263 2.977538 5.045405 16 H 4.168854 5.897543 5.378147 2.779718 4.923123 17 S 4.953238 5.976222 4.467453 4.467453 5.976222 18 O 5.988249 6.996408 5.371656 5.371657 6.996408 19 O 5.621122 6.600198 5.099999 5.099998 6.600198 11 12 13 14 15 11 C 0.000000 12 C 2.692124 0.000000 13 H 3.557290 1.109402 0.000000 14 H 3.383032 1.109723 1.749907 0.000000 15 H 1.109723 3.383032 4.377275 3.793815 0.000000 16 H 1.109402 3.557290 4.243319 4.377276 1.749907 17 S 1.780195 1.780195 2.429778 2.429836 2.429836 18 O 2.642866 2.642866 3.349648 2.708766 2.708766 19 O 2.638827 2.638827 2.730181 3.480635 3.480635 16 17 18 19 16 H 0.000000 17 S 2.429778 0.000000 18 O 3.349648 1.446603 0.000000 19 O 2.730181 1.445963 2.490833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237893 0.6792313 0.6032916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1478700696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101064588455 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 0.000015753 0.000008959 -0.000322264 2 6 0.000032305 -0.000020404 -0.000052788 3 6 0.000041314 0.000010492 0.000199161 4 6 0.000041313 -0.000010486 0.000199177 5 6 0.000032308 0.000020403 -0.000052789 6 6 0.000015753 -0.000008963 -0.000322287 7 1 -0.000009039 -0.000003318 -0.000045262 8 1 0.000002518 -0.000001819 -0.000004662 9 1 0.000002519 0.000001818 -0.000004669 10 1 -0.000009037 0.000003316 -0.000045270 11 6 0.000035251 -0.000023440 0.000404672 12 6 0.000035252 0.000023449 0.000404671 13 1 0.000007793 -0.000036939 0.000035744 14 1 0.000008747 0.000012152 0.000069738 15 1 0.000008745 -0.000012160 0.000069738 16 1 0.000007794 0.000036941 0.000035752 17 16 -0.000108375 -0.000000007 0.000058807 18 8 0.000494912 -0.000000003 -0.000389132 19 8 -0.000655827 0.000000009 -0.000238338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655827 RMS 0.000164869 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 = 0.026878408 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 = 18.80601 # 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 3.150771 0.697810 -0.174479 2 6 0 1.942094 1.409316 -0.163945 3 6 0 0.737693 0.709850 -0.147935 4 6 0 0.737689 -0.709857 -0.147926 5 6 0 1.942086 -1.409330 -0.163927 6 6 0 3.150767 -0.697831 -0.174470 7 1 0 4.094309 1.242407 -0.180656 8 1 0 1.947698 2.497706 -0.163369 9 1 0 1.947683 -2.497719 -0.163337 10 1 0 4.094302 -1.242434 -0.180641 11 6 0 -0.609686 -1.346535 -0.103578 12 6 0 -0.609678 1.346537 -0.103596 13 1 0 -0.674748 2.115026 0.693973 14 1 0 -0.827817 1.906211 -1.036747 15 1 0 -0.827828 -1.906220 -1.036722 16 1 0 -0.674761 -2.115012 0.694001 17 16 0 -1.743965 0.000006 0.159108 18 8 0 -2.744591 0.000002 -0.885622 19 8 0 -2.175257 0.000017 1.539301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402587 0.000000 3 C 2.413254 1.392871 0.000000 4 C 2.793778 2.437569 1.419707 0.000000 5 C 2.429212 2.818646 2.437569 1.392871 0.000000 6 C 1.395641 2.429212 2.793778 2.413254 1.402587 7 H 1.089444 2.158742 3.398758 3.883208 3.415267 8 H 2.164979 1.088404 2.158883 3.428238 3.907040 9 H 3.414521 3.907040 3.428238 2.158883 1.088404 10 H 2.157506 3.415267 3.883208 3.398758 2.158742 11 C 4.280819 3.756320 2.458886 1.490887 2.553258 12 C 3.816654 2.553258 1.490887 2.458886 3.756320 13 H 4.171008 2.842871 2.162942 3.268598 4.472683 14 H 4.246516 2.946370 2.161501 3.175629 4.407606 15 H 4.832565 4.407606 3.175630 2.161501 2.946370 16 H 4.827103 4.472683 3.268598 2.162942 2.842871 17 S 4.955467 3.959489 2.599381 2.599381 3.959489 18 O 5.978959 4.946918 3.629651 3.629651 4.946918 19 O 5.638310 4.673303 3.440336 3.440336 4.673303 6 7 8 9 10 6 C 0.000000 7 H 2.157506 0.000000 8 H 3.414521 2.486767 0.000000 9 H 2.164979 4.312406 4.995425 0.000000 10 H 1.089444 2.484841 4.312406 2.486767 0.000000 11 C 3.816654 5.369928 4.617572 2.805162 4.705770 12 C 4.280819 4.705770 2.805162 4.617572 5.369928 13 H 4.827103 4.926494 2.785445 5.374899 5.897569 14 H 4.832565 5.039926 2.969198 5.278338 5.905432 15 H 4.246516 5.905433 5.278338 2.969198 5.039926 16 H 4.171008 5.897568 5.374899 2.785445 4.926494 17 S 4.955467 5.978665 4.468878 4.468878 5.978666 18 O 5.978959 6.986494 5.364489 5.364489 6.986494 19 O 5.638310 6.618856 5.112367 5.112367 6.618856 11 12 13 14 15 11 C 0.000000 12 C 2.693072 0.000000 13 H 3.552847 1.109470 0.000000 14 H 3.390980 1.109770 1.749979 0.000000 15 H 1.109770 3.390980 4.380543 3.812431 0.000000 16 H 1.109470 3.552847 4.230038 4.380542 1.749979 17 S 1.780103 1.780103 2.429529 2.429612 2.429612 18 O 2.642456 2.642456 3.354503 2.707488 2.707488 19 O 2.638800 2.638800 2.727521 3.476377 3.476377 16 17 18 19 16 H 0.000000 17 S 2.429529 0.000000 18 O 3.354503 1.446621 0.000000 19 O 2.727521 1.446011 2.490862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243129 0.6787505 0.6028249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200029732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101147321294 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=1.32D-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 0.000009352 0.000008910 -0.000296711 2 6 0.000027620 -0.000020096 -0.000048858 3 6 0.000038225 0.000010705 0.000183187 4 6 0.000038225 -0.000010706 0.000183176 5 6 0.000027618 0.000020095 -0.000048859 6 6 0.000009352 -0.000008914 -0.000296688 7 1 -0.000009643 -0.000003302 -0.000041596 8 1 0.000002141 -0.000001794 -0.000004313 9 1 0.000002140 0.000001794 -0.000004306 10 1 -0.000009644 0.000003302 -0.000041588 11 6 0.000031419 -0.000021230 0.000374234 12 6 0.000031418 0.000021232 0.000374234 13 1 0.000007198 -0.000035937 0.000031218 14 1 0.000008361 0.000009697 0.000066486 15 1 0.000008362 -0.000009688 0.000066487 16 1 0.000007197 0.000035936 0.000031210 17 16 -0.000098527 0.000000009 0.000054321 18 8 0.000467643 -0.000000005 -0.000349295 19 8 -0.000598457 -0.000000009 -0.000232337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598457 RMS 0.000152163 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 = 0.029290422 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 = 19.05031 # 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 3.151464 0.697821 -0.184318 2 6 0 1.942888 1.409264 -0.165574 3 6 0 0.738543 0.709812 -0.141848 4 6 0 0.738539 -0.709818 -0.141839 5 6 0 1.942879 -1.409277 -0.165555 6 6 0 3.151460 -0.697842 -0.184309 7 1 0 4.094935 1.242418 -0.197076 8 1 0 1.948455 2.497657 -0.165089 9 1 0 1.948440 -2.497671 -0.165055 10 1 0 4.094928 -1.242445 -0.197059 11 6 0 -0.608332 -1.346977 -0.091159 12 6 0 -0.608324 1.346979 -0.091176 13 1 0 -0.672201 2.108248 0.713471 14 1 0 -0.826207 1.915470 -1.019093 15 1 0 -0.826218 -1.915478 -1.019069 16 1 0 -0.672214 -2.108235 0.713498 17 16 0 -1.744636 0.000006 0.159666 18 8 0 -2.734129 0.000002 -0.895632 19 8 0 -2.190613 0.000016 1.535235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402554 0.000000 3 C 2.413324 1.392925 0.000000 4 C 2.793825 2.437524 1.419630 0.000000 5 C 2.429175 2.818541 2.437524 1.392925 0.000000 6 C 1.395663 2.429175 2.793825 2.413324 1.402554 7 H 1.089443 2.158735 3.398836 3.883255 3.415234 8 H 2.164950 1.088408 2.158893 3.428167 3.906938 9 H 3.414499 3.906938 3.428167 2.158893 1.088408 10 H 2.157526 3.415234 3.883255 3.398836 2.158735 11 C 4.280881 3.756477 2.459069 1.490839 2.553056 12 C 3.816554 2.553056 1.490839 2.459069 3.756477 13 H 4.173218 2.846048 2.162729 3.265462 4.470383 14 H 4.242804 2.941535 2.161392 3.179645 4.410251 15 H 4.831987 4.410251 3.179645 2.161392 2.941535 16 H 4.827063 4.470383 3.265462 2.162729 2.846048 17 S 4.957527 3.961013 2.600176 2.600176 3.961013 18 O 5.969348 4.938976 3.623737 3.623737 4.938976 19 O 5.655226 4.686636 3.449112 3.449112 4.686636 6 7 8 9 10 6 C 0.000000 7 H 2.157526 0.000000 8 H 3.414499 2.486770 0.000000 9 H 2.164950 4.312392 4.995328 0.000000 10 H 1.089443 2.484863 4.312392 2.486770 0.000000 11 C 3.816554 5.370000 4.617773 2.804753 4.705613 12 C 4.280881 4.705613 2.804753 4.617773 5.370000 13 H 4.827063 4.929944 2.791298 5.371598 5.897603 14 H 4.831987 5.034516 2.960915 5.282410 5.904721 15 H 4.242804 5.904721 5.282410 2.960915 5.034516 16 H 4.173218 5.897604 5.371598 2.791298 4.929944 17 S 4.957526 5.980923 4.470196 4.470195 5.980923 18 O 5.969348 6.976223 5.357104 5.357104 6.976223 19 O 5.655226 6.637211 5.124567 5.124567 6.637211 11 12 13 14 15 11 C 0.000000 12 C 2.693956 0.000000 13 H 3.548251 1.109535 0.000000 14 H 3.398837 1.109813 1.750046 0.000000 15 H 1.109813 3.398837 4.383582 3.830948 0.000000 16 H 1.109535 3.548252 4.216484 4.383582 1.750046 17 S 1.780018 1.780018 2.429301 2.429401 2.429401 18 O 2.642072 2.642072 3.359384 2.706367 2.706367 19 O 2.638780 2.638780 2.724979 3.472054 3.472054 16 17 18 19 16 H 0.000000 17 S 2.429301 0.000000 18 O 3.359384 1.446634 0.000000 19 O 2.724979 1.446058 2.490888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247928 0.6783063 0.6023936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942385311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101223415371 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 0.000003678 0.000008801 -0.000271545 2 6 0.000023267 -0.000019811 -0.000044923 3 6 0.000035314 0.000010971 0.000167508 4 6 0.000035314 -0.000010966 0.000167520 5 6 0.000023269 0.000019810 -0.000044924 6 6 0.000003678 -0.000008804 -0.000271565 7 1 -0.000010176 -0.000003288 -0.000037984 8 1 0.000001795 -0.000001771 -0.000003953 9 1 0.000001796 0.000001771 -0.000003958 10 1 -0.000010174 0.000003287 -0.000037992 11 6 0.000027670 -0.000019154 0.000344027 12 6 0.000027671 0.000019160 0.000344026 13 1 0.000006610 -0.000034872 0.000026731 14 1 0.000007995 0.000007269 0.000063202 15 1 0.000007994 -0.000007276 0.000063202 16 1 0.000006611 0.000034874 0.000026737 17 16 -0.000089509 -0.000000009 0.000049914 18 8 0.000439575 -0.000000002 -0.000310605 19 8 -0.000542378 0.000000010 -0.000225416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542378 RMS 0.000139669 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 = 0.032083591 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 = 19.29461 # 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 3.152025 0.697831 -0.194143 2 6 0 1.943605 1.409215 -0.167205 3 6 0 0.739372 0.709776 -0.135772 4 6 0 0.739368 -0.709782 -0.135763 5 6 0 1.943596 -1.409229 -0.167187 6 6 0 3.152021 -0.697853 -0.194134 7 1 0 4.095384 1.242428 -0.213464 8 1 0 1.949137 2.497612 -0.166809 9 1 0 1.949123 -2.497626 -0.166777 10 1 0 4.095376 -1.242455 -0.213448 11 6 0 -0.606989 -1.347385 -0.078711 12 6 0 -0.606981 1.347387 -0.078728 13 1 0 -0.669668 2.101336 0.732958 14 1 0 -0.824624 1.924674 -1.001303 15 1 0 -0.824635 -1.924683 -1.001277 16 1 0 -0.669680 -2.101323 0.732986 17 16 0 -1.745249 0.000006 0.160221 18 8 0 -2.723487 0.000002 -0.905531 19 8 0 -2.205867 0.000017 1.531006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402523 0.000000 3 C 2.413389 1.392976 0.000000 4 C 2.793868 2.437483 1.419558 0.000000 5 C 2.429142 2.818444 2.437483 1.392976 0.000000 6 C 1.395684 2.429142 2.793868 2.413389 1.402523 7 H 1.089442 2.158729 3.398907 3.883298 3.415203 8 H 2.164924 1.088411 2.158901 3.428102 3.906845 9 H 3.414479 3.906845 3.428102 2.158901 1.088411 10 H 2.157544 3.415203 3.883298 3.398907 2.158729 11 C 4.280937 3.756622 2.459238 1.490795 2.552869 12 C 3.816461 2.552869 1.490795 2.459238 3.756622 13 H 4.175485 2.849301 2.162528 3.262276 4.468051 14 H 4.239149 2.936751 2.161297 3.183644 4.412902 15 H 4.831446 4.412902 3.183644 2.161297 2.936751 16 H 4.827034 4.468051 3.262276 2.162527 2.849301 17 S 4.959418 3.962413 2.600909 2.600909 3.962413 18 O 5.959419 4.930796 3.617692 3.617692 4.930796 19 O 5.671868 4.699774 3.457793 3.457794 4.699774 6 7 8 9 10 6 C 0.000000 7 H 2.157544 0.000000 8 H 3.414479 2.486772 0.000000 9 H 2.164924 4.312380 4.995238 0.000000 10 H 1.089442 2.484883 4.312380 2.486772 0.000000 11 C 3.816461 5.370065 4.617959 2.804375 4.705465 12 C 4.280937 4.705465 2.804375 4.617959 5.370065 13 H 4.827034 4.933472 2.797277 5.368243 5.897649 14 H 4.831446 5.029177 2.952692 5.286477 5.904052 15 H 4.239149 5.904052 5.286477 2.952692 5.029177 16 H 4.175485 5.897649 5.368243 2.797277 4.933473 17 S 4.959418 5.982996 4.471406 4.471406 5.982996 18 O 5.959419 6.965599 5.349503 5.349503 6.965599 19 O 5.671868 6.655262 5.136596 5.136596 6.655262 11 12 13 14 15 11 C 0.000000 12 C 2.694772 0.000000 13 H 3.543503 1.109596 0.000000 14 H 3.406598 1.109852 1.750109 0.000000 15 H 1.109852 3.406598 4.386390 3.849357 0.000000 16 H 1.109596 3.543503 4.202659 4.386390 1.750109 17 S 1.779940 1.779940 2.429093 2.429205 2.429205 18 O 2.641713 2.641713 3.364287 2.705405 2.705405 19 O 2.638766 2.638766 2.722560 3.467668 3.467668 16 17 18 19 16 H 0.000000 17 S 2.429093 0.000000 18 O 3.364287 1.446644 0.000000 19 O 2.722560 1.446104 2.490912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252300 0.6778984 0.6019977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0705738696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101292962793 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 -0.000001332 0.000008720 -0.000246826 2 6 0.000019339 -0.000019549 -0.000041015 3 6 0.000032531 0.000011192 0.000152162 4 6 0.000032531 -0.000011192 0.000152152 5 6 0.000019336 0.000019548 -0.000041013 6 6 -0.000001332 -0.000008724 -0.000246807 7 1 -0.000010634 -0.000003274 -0.000034444 8 1 0.000001483 -0.000001751 -0.000003603 9 1 0.000001482 0.000001751 -0.000003598 10 1 -0.000010635 0.000003274 -0.000034437 11 6 0.000024019 -0.000017234 0.000314037 12 6 0.000024018 0.000017235 0.000314037 13 1 0.000006028 -0.000033752 0.000022311 14 1 0.000007642 0.000004897 0.000059882 15 1 0.000007643 -0.000004888 0.000059882 16 1 0.000006028 0.000033751 0.000022304 17 16 -0.000081366 0.000000011 0.000045647 18 8 0.000410740 -0.000000005 -0.000273012 19 8 -0.000487521 -0.000000010 -0.000217659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487521 RMS 0.000127380 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 = 0.035362871 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 = 19.53891 # 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 3.152454 0.697841 -0.203954 2 6 0 1.944245 1.409171 -0.168840 3 6 0 0.740178 0.709743 -0.129708 4 6 0 0.740174 -0.709749 -0.129698 5 6 0 1.944237 -1.409185 -0.168822 6 6 0 3.152450 -0.697862 -0.203945 7 1 0 4.095655 1.242437 -0.229824 8 1 0 1.949745 2.497571 -0.168532 9 1 0 1.949730 -2.497584 -0.168499 10 1 0 4.095648 -1.242465 -0.229807 11 6 0 -0.605658 -1.347759 -0.066237 12 6 0 -0.605650 1.347762 -0.066255 13 1 0 -0.667149 2.094290 0.752429 14 1 0 -0.823067 1.933820 -0.983377 15 1 0 -0.823079 -1.933828 -0.983352 16 1 0 -0.667161 -2.094277 0.752456 17 16 0 -1.745803 0.000006 0.160773 18 8 0 -2.712666 0.000002 -0.915317 19 8 0 -2.221016 0.000016 1.526614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402495 0.000000 3 C 2.413448 1.393021 0.000000 4 C 2.793908 2.437446 1.419492 0.000000 5 C 2.429111 2.818356 2.437446 1.393021 0.000000 6 C 1.395703 2.429111 2.793908 2.413448 1.402495 7 H 1.089441 2.158723 3.398973 3.883338 3.415175 8 H 2.164900 1.088414 2.158909 3.428042 3.906759 9 H 3.414461 3.906759 3.428042 2.158909 1.088414 10 H 2.157561 3.415175 3.883338 3.398973 2.158723 11 C 4.280988 3.756754 2.459394 1.490754 2.552697 12 C 3.816374 2.552697 1.490754 2.459394 3.756754 13 H 4.177811 2.852631 2.162338 3.259040 4.465688 14 H 4.235554 2.932021 2.161215 3.187624 4.415558 15 H 4.830942 4.415558 3.187624 2.161215 2.932021 16 H 4.827018 4.465689 3.259040 2.162338 2.852631 17 S 4.961141 3.963691 2.601578 2.601578 3.963691 18 O 5.949172 4.922378 3.611516 3.611516 4.922378 19 O 5.688234 4.712715 3.466379 3.466379 4.712714 6 7 8 9 10 6 C 0.000000 7 H 2.157561 0.000000 8 H 3.414461 2.486774 0.000000 9 H 2.164900 4.312368 4.995155 0.000000 10 H 1.089441 2.484902 4.312368 2.486774 0.000000 11 C 3.816374 5.370124 4.618129 2.804027 4.705329 12 C 4.280988 4.705329 2.804027 4.618129 5.370124 13 H 4.827018 4.937082 2.803380 5.364837 5.897707 14 H 4.830942 5.023911 2.944533 5.290537 5.903424 15 H 4.235554 5.903423 5.290536 2.944534 5.023911 16 H 4.177811 5.897708 5.364837 2.803380 4.937082 17 S 4.961141 5.984884 4.472510 4.472510 5.984884 18 O 5.949173 6.954623 5.341687 5.341687 6.954623 19 O 5.688234 6.673006 5.148451 5.148450 6.673006 11 12 13 14 15 11 C 0.000000 12 C 2.695521 0.000000 13 H 3.538601 1.109653 0.000000 14 H 3.414260 1.109887 1.750167 0.000000 15 H 1.109887 3.414260 4.388962 3.867648 0.000000 16 H 1.109653 3.538601 4.188567 4.388962 1.750167 17 S 1.779869 1.779869 2.428905 2.429024 2.429024 18 O 2.641378 2.641378 3.369208 2.704601 2.704601 19 O 2.638760 2.638760 2.720266 3.463223 3.463223 16 17 18 19 16 H 0.000000 17 S 2.428905 0.000000 18 O 3.369208 1.446649 0.000000 19 O 2.720266 1.446150 2.490934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256254 0.6775270 0.6016370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490112064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000109 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) = -0.101356048695 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=1.54D-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=4.19D-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=1.33D-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 -0.000005682 0.000008638 -0.000222439 2 6 0.000015788 -0.000019307 -0.000037102 3 6 0.000029888 0.000011406 0.000137066 4 6 0.000029888 -0.000011402 0.000137070 5 6 0.000015790 0.000019307 -0.000037103 6 6 -0.000005682 -0.000008639 -0.000222456 7 1 -0.000011024 -0.000003261 -0.000030952 8 1 0.000001202 -0.000001732 -0.000003254 9 1 0.000001203 0.000001731 -0.000003259 10 1 -0.000011022 0.000003260 -0.000030957 11 6 0.000020463 -0.000015471 0.000284245 12 6 0.000020464 0.000015477 0.000284246 13 1 0.000005455 -0.000032570 0.000017934 14 1 0.000007305 0.000002554 0.000056525 15 1 0.000007303 -0.000002562 0.000056526 16 1 0.000005456 0.000032571 0.000017940 17 16 -0.000073957 -0.000000011 0.000041460 18 8 0.000381057 0.000000001 -0.000236569 19 8 -0.000433895 0.000000011 -0.000208924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433895 RMS 0.000115282 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 = 0.039248819 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 = 19.78321 # 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 3.152752 0.697849 -0.213751 2 6 0 1.944809 1.409131 -0.170477 3 6 0 0.740962 0.709713 -0.123653 4 6 0 0.740957 -0.709719 -0.123644 5 6 0 1.944800 -1.409145 -0.170459 6 6 0 3.152748 -0.697871 -0.213742 7 1 0 4.095750 1.242446 -0.246155 8 1 0 1.950278 2.497533 -0.170256 9 1 0 1.950264 -2.497547 -0.170224 10 1 0 4.095743 -1.242473 -0.246139 11 6 0 -0.604339 -1.348099 -0.053740 12 6 0 -0.604332 1.348101 -0.053758 13 1 0 -0.664646 2.087113 0.771877 14 1 0 -0.821536 1.942901 -0.965323 15 1 0 -0.821547 -1.942909 -0.965297 16 1 0 -0.664659 -2.087098 0.771904 17 16 0 -1.746298 0.000006 0.161320 18 8 0 -2.701669 0.000002 -0.924989 19 8 0 -2.236057 0.000017 1.522061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402469 0.000000 3 C 2.413502 1.393063 0.000000 4 C 2.793944 2.437412 1.419432 0.000000 5 C 2.429083 2.818276 2.437412 1.393063 0.000000 6 C 1.395720 2.429083 2.793944 2.413502 1.402469 7 H 1.089441 2.158718 3.399032 3.883374 3.415150 8 H 2.164878 1.088416 2.158916 3.427988 3.906682 9 H 3.414445 3.906682 3.427988 2.158916 1.088416 10 H 2.157576 3.415150 3.883374 3.399032 2.158718 11 C 4.281033 3.756873 2.459535 1.490717 2.552541 12 C 3.816294 2.552541 1.490717 2.459535 3.756873 13 H 4.180196 2.856037 2.162160 3.255756 4.463297 14 H 4.232018 2.927345 2.161147 3.191583 4.418216 15 H 4.830474 4.418216 3.191583 2.161147 2.927345 16 H 4.827015 4.463297 3.255756 2.162160 2.856037 17 S 4.962696 3.964845 2.602183 2.602183 3.964845 18 O 5.938610 4.913724 3.605209 3.605209 4.913724 19 O 5.704321 4.725455 3.474865 3.474865 4.725455 6 7 8 9 10 6 C 0.000000 7 H 2.157576 0.000000 8 H 3.414445 2.486776 0.000000 9 H 2.164878 4.312357 4.995081 0.000000 10 H 1.089441 2.484919 4.312357 2.486776 0.000000 11 C 3.816294 5.370176 4.618282 2.803711 4.705205 12 C 4.281033 4.705205 2.803711 4.618282 5.370176 13 H 4.827015 4.940772 2.809607 5.361381 5.897780 14 H 4.830474 5.018719 2.936444 5.294585 5.902835 15 H 4.232018 5.902836 5.294586 2.936443 5.018719 16 H 4.180196 5.897779 5.361381 2.809607 4.940772 17 S 4.962696 5.986587 4.473507 4.473507 5.986587 18 O 5.938610 6.943298 5.333657 5.333657 6.943298 19 O 5.704321 6.690441 5.160129 5.160129 6.690441 11 12 13 14 15 11 C 0.000000 12 C 2.696200 0.000000 13 H 3.533547 1.109706 0.000000 14 H 3.421818 1.109917 1.750220 0.000000 15 H 1.109917 3.421818 4.391294 3.885810 0.000000 16 H 1.109706 3.533547 4.174211 4.391294 1.750220 17 S 1.779805 1.779805 2.428737 2.428858 2.428858 18 O 2.641068 2.641068 3.374143 2.703957 2.703957 19 O 2.638762 2.638762 2.718102 3.458720 3.458720 16 17 18 19 16 H 0.000000 17 S 2.428737 0.000000 18 O 3.374144 1.446651 0.000000 19 O 2.718102 1.446195 2.490953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259799 0.6771919 0.6013117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295474730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101412751000 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-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=2.27D-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 -0.000009388 0.000008563 -0.000198435 2 6 0.000012622 -0.000019093 -0.000033203 3 6 0.000027379 0.000011606 0.000122215 4 6 0.000027380 -0.000011606 0.000122217 5 6 0.000012619 0.000019092 -0.000033204 6 6 -0.000009388 -0.000008566 -0.000198419 7 1 -0.000011341 -0.000003251 -0.000027523 8 1 0.000000954 -0.000001714 -0.000002907 9 1 0.000000953 0.000001714 -0.000002903 10 1 -0.000011343 0.000003251 -0.000027520 11 6 0.000017000 -0.000013869 0.000254645 12 6 0.000016999 0.000013870 0.000254643 13 1 0.000004890 -0.000031332 0.000013625 14 1 0.000006978 0.000000273 0.000053132 15 1 0.000006980 -0.000000264 0.000053132 16 1 0.000004889 0.000031331 0.000013617 17 16 -0.000067319 0.000000012 0.000037343 18 8 0.000350576 -0.000000006 -0.000201184 19 8 -0.000381441 -0.000000011 -0.000199271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381441 RMS 0.000103370 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 = 0.043956356 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 = 20.02751 # 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 3.152918 0.697857 -0.223534 2 6 0 1.945295 1.409095 -0.172115 3 6 0 0.741723 0.709687 -0.117607 4 6 0 0.741719 -0.709692 -0.117597 5 6 0 1.945287 -1.409109 -0.172096 6 6 0 3.152914 -0.697879 -0.223525 7 1 0 4.095669 1.242453 -0.262460 8 1 0 1.950737 2.497500 -0.171980 9 1 0 1.950722 -2.497514 -0.171947 10 1 0 4.095662 -1.242481 -0.262443 11 6 0 -0.603033 -1.348403 -0.041222 12 6 0 -0.603025 1.348406 -0.041239 13 1 0 -0.662162 2.079805 0.791296 14 1 0 -0.820029 1.951914 -0.947141 15 1 0 -0.820040 -1.951921 -0.947116 16 1 0 -0.662174 -2.079791 0.791322 17 16 0 -1.746735 0.000006 0.161863 18 8 0 -2.690496 0.000002 -0.934545 19 8 0 -2.250989 0.000016 1.517346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 C 2.413550 1.393101 0.000000 4 C 2.793976 2.437382 1.419379 0.000000 5 C 2.429058 2.818204 2.437382 1.393101 0.000000 6 C 1.395736 2.429058 2.793976 2.413550 1.402446 7 H 1.089440 2.158713 3.399085 3.883406 3.415127 8 H 2.164858 1.088419 2.158923 3.427939 3.906613 9 H 3.414430 3.906613 3.427939 2.158923 1.088419 10 H 2.157589 3.415127 3.883406 3.399085 2.158713 11 C 4.281073 3.756981 2.459661 1.490685 2.552400 12 C 3.816222 2.552400 1.490685 2.459661 3.756981 13 H 4.182642 2.859518 2.161994 3.252424 4.460878 14 H 4.228542 2.922727 2.161093 3.195520 4.420876 15 H 4.830041 4.420875 3.195520 2.161093 2.922727 16 H 4.827027 4.460878 3.252424 2.161994 2.859518 17 S 4.964084 3.965875 2.602724 2.602724 3.965874 18 O 5.927734 4.904835 3.598773 3.598773 4.904835 19 O 5.720127 4.737993 3.483249 3.483249 4.737993 6 7 8 9 10 6 C 0.000000 7 H 2.157589 0.000000 8 H 3.414430 2.486778 0.000000 9 H 2.164858 4.312348 4.995014 0.000000 10 H 1.089440 2.484934 4.312348 2.486778 0.000000 11 C 3.816222 5.370222 4.618420 2.803428 4.705092 12 C 4.281073 4.705092 2.803428 4.618420 5.370222 13 H 4.827027 4.944544 2.815956 5.357876 5.897867 14 H 4.830041 5.013603 2.928426 5.298622 5.902287 15 H 4.228542 5.902286 5.298622 2.928426 5.013603 16 H 4.182642 5.897867 5.357877 2.815956 4.944544 17 S 4.964084 5.988106 4.474396 4.474396 5.988106 18 O 5.927734 6.931625 5.325415 5.325415 6.931625 19 O 5.720127 6.707565 5.171629 5.171628 6.707565 11 12 13 14 15 11 C 0.000000 12 C 2.696808 0.000000 13 H 3.528341 1.109755 0.000000 14 H 3.429267 1.109942 1.750268 0.000000 15 H 1.109942 3.429266 4.393383 3.903836 0.000000 16 H 1.109755 3.528341 4.159595 4.393383 1.750268 17 S 1.779749 1.779749 2.428589 2.428707 2.428707 18 O 2.640781 2.640781 3.379089 2.703474 2.703473 19 O 2.638774 2.638774 2.716071 3.454164 3.454164 16 17 18 19 16 H 0.000000 17 S 2.428589 0.000000 18 O 3.379089 1.446649 0.000000 19 O 2.716071 1.446239 2.490971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262942 0.6768931 0.6010215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121810876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101463140358 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012466 0.000008491 -0.000174714 2 6 0.000009832 -0.000018897 -0.000029323 3 6 0.000025004 0.000011783 0.000107591 4 6 0.000025002 -0.000011780 0.000107588 5 6 0.000009835 0.000018896 -0.000029325 6 6 -0.000012467 -0.000008492 -0.000174728 7 1 -0.000011595 -0.000003241 -0.000024135 8 1 0.000000734 -0.000001699 -0.000002558 9 1 0.000000736 0.000001699 -0.000002561 10 1 -0.000011594 0.000003241 -0.000024137 11 6 0.000013620 -0.000012417 0.000225207 12 6 0.000013621 0.000012421 0.000225212 13 1 0.000004332 -0.000030032 0.000009356 14 1 0.000006666 -0.000001977 0.000049700 15 1 0.000006664 0.000001971 0.000049700 16 1 0.000004334 0.000030032 0.000009362 17 16 -0.000061456 -0.000000011 0.000033310 18 8 0.000319303 0.000000001 -0.000166826 19 8 -0.000330106 0.000000010 -0.000188720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330106 RMS 0.000091644 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 = 0.049777668 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 = 20.27181 # 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 3.152953 0.697864 -0.233304 2 6 0 1.945705 1.409063 -0.173752 3 6 0 0.742461 0.709663 -0.111568 4 6 0 0.742457 -0.709669 -0.111559 5 6 0 1.945696 -1.409077 -0.173734 6 6 0 3.152949 -0.697886 -0.233295 7 1 0 4.095413 1.242460 -0.278738 8 1 0 1.951120 2.497470 -0.173701 9 1 0 1.951105 -2.497484 -0.173669 10 1 0 4.095405 -1.242487 -0.278722 11 6 0 -0.601739 -1.348671 -0.028684 12 6 0 -0.601731 1.348674 -0.028702 13 1 0 -0.659698 2.072369 0.810679 14 1 0 -0.818545 1.960853 -0.928839 15 1 0 -0.818557 -1.960861 -0.928813 16 1 0 -0.659710 -2.072355 0.810706 17 16 0 -1.747113 0.000006 0.162401 18 8 0 -2.679151 0.000002 -0.943983 19 8 0 -2.265809 0.000017 1.512470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402426 0.000000 3 C 2.413592 1.393134 0.000000 4 C 2.794004 2.437355 1.419332 0.000000 5 C 2.429036 2.818140 2.437355 1.393134 0.000000 6 C 1.395750 2.429036 2.794004 2.413592 1.402426 7 H 1.089440 2.158709 3.399132 3.883435 3.415106 8 H 2.164841 1.088421 2.158929 3.427896 3.906551 9 H 3.414417 3.906551 3.427896 2.158929 1.088421 10 H 2.157601 3.415106 3.883435 3.399132 2.158709 11 C 4.281108 3.757075 2.459773 1.490656 2.552276 12 C 3.816158 2.552276 1.490656 2.459773 3.757075 13 H 4.185148 2.863075 2.161841 3.249045 4.458432 14 H 4.225128 2.918168 2.161053 3.199432 4.423533 15 H 4.829642 4.423533 3.199432 2.161053 2.918168 16 H 4.827055 4.458432 3.249045 2.161841 2.863075 17 S 4.965303 3.966780 2.603201 2.603201 3.966780 18 O 5.916545 4.895712 3.592209 3.592209 4.895712 19 O 5.735651 4.750326 3.491530 3.491530 4.750327 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414417 2.486780 0.000000 9 H 2.164841 4.312340 4.994955 0.000000 10 H 1.089440 2.484947 4.312340 2.486780 0.000000 11 C 3.816158 5.370262 4.618541 2.803178 4.704992 12 C 4.281108 4.704992 2.803178 4.618541 5.370262 13 H 4.827056 4.948399 2.822425 5.354325 5.897972 14 H 4.829641 5.008563 2.920486 5.302643 5.901775 15 H 4.225128 5.901775 5.302643 2.920485 5.008563 16 H 4.185148 5.897972 5.354325 2.822425 4.948399 17 S 4.965303 5.989441 4.475179 4.475179 5.989441 18 O 5.916545 6.919607 5.316963 5.316962 6.919607 19 O 5.735651 6.724375 5.182947 5.182947 6.724376 11 12 13 14 15 11 C 0.000000 12 C 2.697345 0.000000 13 H 3.522983 1.109799 0.000000 14 H 3.436602 1.109963 1.750311 0.000000 15 H 1.109963 3.436602 4.395226 3.921714 0.000000 16 H 1.109799 3.522983 4.144724 4.395226 1.750311 17 S 1.779699 1.779699 2.428462 2.428572 2.428573 18 O 2.640517 2.640517 3.384041 2.703150 2.703150 19 O 2.638796 2.638796 2.714176 3.449556 3.449556 16 17 18 19 16 H 0.000000 17 S 2.428462 0.000000 18 O 3.384041 1.446644 0.000000 19 O 2.714176 1.446282 2.490986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265691 0.6766304 0.6007665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969138314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101507280106 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=3.10D-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 -0.000014918 0.000008413 -0.000151308 2 6 0.000007403 -0.000018724 -0.000025466 3 6 0.000022766 0.000011960 0.000093165 4 6 0.000022767 -0.000011960 0.000093168 5 6 0.000007401 0.000018725 -0.000025460 6 6 -0.000014917 -0.000008417 -0.000151296 7 1 -0.000011783 -0.000003232 -0.000020790 8 1 0.000000546 -0.000001686 -0.000002227 9 1 0.000000545 0.000001686 -0.000002224 10 1 -0.000011784 0.000003233 -0.000020788 11 6 0.000010337 -0.000011148 0.000195920 12 6 0.000010336 0.000011149 0.000195917 13 1 0.000003789 -0.000028676 0.000005157 14 1 0.000006356 -0.000004165 0.000046229 15 1 0.000006358 0.000004173 0.000046228 16 1 0.000003787 0.000028674 0.000005150 17 16 -0.000056275 0.000000012 0.000029266 18 8 0.000287186 -0.000000005 -0.000133505 19 8 -0.000279901 -0.000000012 -0.000177136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287186 RMS 0.000080102 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 = 0.057165383 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 = 20.51612 # 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 3.152856 0.697870 -0.243060 2 6 0 1.946037 1.409036 -0.175389 3 6 0 0.743177 0.709643 -0.105535 4 6 0 0.743173 -0.709648 -0.105526 5 6 0 1.946029 -1.409050 -0.175370 6 6 0 3.152852 -0.697892 -0.243051 7 1 0 4.094980 1.242465 -0.294993 8 1 0 1.951429 2.497445 -0.175423 9 1 0 1.951414 -2.497459 -0.175390 10 1 0 4.094973 -1.242493 -0.294976 11 6 0 -0.600457 -1.348903 -0.016130 12 6 0 -0.600449 1.348907 -0.016147 13 1 0 -0.657254 2.064808 0.830022 14 1 0 -0.817084 1.969715 -0.910418 15 1 0 -0.817096 -1.969722 -0.910393 16 1 0 -0.657267 -2.064794 0.830048 17 16 0 -1.747433 0.000006 0.162935 18 8 0 -2.667634 0.000002 -0.953301 19 8 0 -2.280514 0.000016 1.507433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429017 2.818086 2.437332 1.393163 0.000000 6 C 1.395762 2.429017 2.794029 2.413629 1.402408 7 H 1.089439 2.158705 3.399173 3.883459 3.415089 8 H 2.164826 1.088422 2.158933 3.427859 3.906498 9 H 3.414406 3.906498 3.427859 2.158933 1.088422 10 H 2.157612 3.415089 3.883459 3.399173 2.158705 11 C 4.281138 3.757156 2.459869 1.490631 2.552169 12 C 3.816103 2.552169 1.490631 2.459869 3.757157 13 H 4.187716 2.866708 2.161700 3.245621 4.455961 14 H 4.221775 2.913669 2.161026 3.203318 4.426188 15 H 4.829275 4.426188 3.203317 2.161026 2.913669 16 H 4.827102 4.455961 3.245621 2.161700 2.866708 17 S 4.966355 3.967562 2.603613 2.603613 3.967562 18 O 5.905046 4.886357 3.585516 3.585516 4.886357 19 O 5.750890 4.762453 3.499706 3.499706 4.762452 6 7 8 9 10 6 C 0.000000 7 H 2.157612 0.000000 8 H 3.414406 2.486782 0.000000 9 H 2.164826 4.312332 4.994904 0.000000 10 H 1.089439 2.484958 4.312332 2.486782 0.000000 11 C 3.816103 5.370297 4.618646 2.802961 4.704906 12 C 4.281138 4.704906 2.802961 4.618646 5.370297 13 H 4.827101 4.952336 2.829014 5.350727 5.898095 14 H 4.829276 5.003600 2.912625 5.306646 5.901301 15 H 4.221775 5.901301 5.306646 2.912625 5.003600 16 H 4.187716 5.898095 5.350728 2.829014 4.952336 17 S 4.966355 5.990592 4.475854 4.475854 5.990592 18 O 5.905046 6.907245 5.308301 5.308301 6.907245 19 O 5.750890 6.740870 5.194082 5.194082 6.740870 11 12 13 14 15 11 C 0.000000 12 C 2.697810 0.000000 13 H 3.517474 1.109839 0.000000 14 H 3.443822 1.109979 1.750348 0.000000 15 H 1.109979 3.443822 4.396820 3.939437 0.000000 16 H 1.109839 3.517475 4.129602 4.396820 1.750348 17 S 1.779656 1.779656 2.428354 2.428454 2.428454 18 O 2.640276 2.640276 3.388996 2.702988 2.702988 19 O 2.638829 2.638829 2.712420 3.444901 3.444901 16 17 18 19 16 H 0.000000 17 S 2.428354 0.000000 18 O 3.388996 1.446635 0.000000 19 O 2.712420 1.446323 2.490999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268051 0.6764039 0.6005466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837394049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.101545225992 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016776 0.000008368 -0.000128133 2 6 0.000005362 -0.000018577 -0.000021615 3 6 0.000020645 0.000012092 0.000078904 4 6 0.000020644 -0.000012089 0.000078900 5 6 0.000005365 0.000018575 -0.000021625 6 6 -0.000016778 -0.000008368 -0.000128145 7 1 -0.000011906 -0.000003225 -0.000017483 8 1 0.000000385 -0.000001674 -0.000001887 9 1 0.000000387 0.000001674 -0.000001888 10 1 -0.000011905 0.000003224 -0.000017484 11 6 0.000007120 -0.000010024 0.000166764 12 6 0.000007121 0.000010027 0.000166765 13 1 0.000003250 -0.000027261 0.000000996 14 1 0.000006063 -0.000006319 0.000042715 15 1 0.000006062 0.000006311 0.000042716 16 1 0.000003251 0.000027263 0.000001003 17 16 -0.000051875 -0.000000012 0.000025381 18 8 0.000254273 0.000000002 -0.000101130 19 8 -0.000230689 0.000000010 -0.000164753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254273 RMS 0.000068769 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 42 Maximum DWI gradient std dev = 0.066905557 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 = 20.76042 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001427 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895988 0.725167 0.426634 2 6 0 1.846413 1.414252 -0.077531 3 6 0 0.697458 0.732722 -0.667270 4 6 0 0.697450 -0.732722 -0.667263 5 6 0 1.846395 -1.414264 -0.077522 6 6 0 2.895980 -0.725189 0.426639 7 1 0 3.763588 1.231405 0.848712 8 1 0 1.828402 2.504132 -0.077841 9 1 0 1.828370 -2.504143 -0.077823 10 1 0 3.763573 -1.231435 0.848719 11 6 0 -0.429301 -1.421898 -1.023579 12 6 0 -0.429274 1.421914 -1.023596 13 1 0 -0.543761 2.475927 -0.798422 14 1 0 -1.142244 1.089305 -1.772462 15 1 0 -1.142241 -1.089288 -1.772475 16 1 0 -0.543797 -2.475912 -0.798407 17 16 0 -1.775489 -0.000009 0.359274 18 8 0 -3.084202 -0.000013 -0.202279 19 8 0 -1.377234 0.000044 1.724218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353007 0.000000 3 C 2.455650 1.460265 0.000000 4 C 2.855805 2.505474 1.465444 0.000000 5 C 2.435772 2.828516 2.505475 1.460263 0.000000 6 C 1.450356 2.435772 2.855808 2.455650 1.353009 7 H 1.089566 2.137035 3.456593 3.944259 3.396042 8 H 2.135170 1.090028 2.182740 3.479036 3.918437 9 H 3.438420 3.918437 3.479038 2.182739 1.090028 10 H 2.181548 3.396042 3.944261 3.456591 2.137035 11 C 4.215514 3.757343 2.457423 1.368025 2.464523 12 C 3.694049 2.464518 1.368020 2.457425 3.757344 13 H 4.049419 2.712889 2.143965 3.442853 4.622351 14 H 4.612585 3.451152 2.175570 2.815266 4.251193 15 H 4.943240 4.251188 2.815260 2.175568 3.451148 16 H 4.855900 4.622353 3.442854 2.143969 2.712894 17 S 4.727909 3.912686 2.775996 2.775981 3.912665 18 O 6.056740 5.130952 3.879957 3.879943 5.130931 19 O 4.524373 3.954514 3.249673 3.249682 3.954531 6 7 8 9 10 6 C 0.000000 7 H 2.181547 0.000000 8 H 3.438420 2.494649 0.000000 9 H 2.135170 4.307883 5.008275 0.000000 10 H 1.089566 2.462841 4.307883 2.494649 0.000000 11 C 3.694053 5.303376 4.626592 2.676338 4.595864 12 C 4.215513 4.595859 2.676331 4.626594 5.303375 13 H 4.855897 4.776519 2.479353 5.563035 5.916986 14 H 4.943247 5.563985 3.701110 4.960768 6.026895 15 H 4.612581 6.026889 4.960763 3.701107 5.563980 16 H 4.049425 5.916989 5.563037 2.479358 4.776524 17 S 4.727901 5.695375 4.410195 4.410163 5.695364 18 O 6.056732 7.036561 5.515424 5.515389 7.036548 19 O 4.524382 5.358246 4.449042 4.449067 5.358258 11 12 13 14 15 11 C 0.000000 12 C 2.843812 0.000000 13 H 3.905999 1.083860 0.000000 14 H 2.715742 1.086165 1.797124 0.000000 15 H 1.086167 2.715746 3.744024 2.178593 0.000000 16 H 1.083862 3.906005 4.951839 3.744021 1.797128 17 S 2.397138 2.397184 2.997945 2.476268 2.476264 18 O 3.121664 3.121711 3.597152 2.724571 2.724564 19 O 3.235874 3.235865 3.631581 3.669942 3.669976 16 17 18 19 16 H 0.000000 17 S 2.997896 0.000000 18 O 3.597096 1.424104 0.000000 19 O 3.631612 1.421857 2.573933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898980 0.6992463 0.6531724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4174457890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= -0.014229 0.000000 -0.026969 Rot= 0.999997 0.000001 0.002400 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376789198316E-02 A.U. after 20 cycles NFock= 19 Conv=0.75D-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=9.51D-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=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-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= 36 RMS=6.72D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061159 -0.000026143 0.000116863 2 6 -0.000011433 0.000135944 0.000079561 3 6 0.000158615 0.000136798 -0.000145400 4 6 0.000156090 -0.000137661 -0.000146192 5 6 -0.000010857 -0.000135743 0.000080440 6 6 0.000059932 0.000025666 0.000116173 7 1 0.000000530 -0.000009317 0.000013585 8 1 0.000014210 0.000010820 0.000024926 9 1 0.000014210 -0.000010660 0.000024799 10 1 0.000000716 0.000009377 0.000013657 11 6 0.001484224 -0.001538327 -0.002362607 12 6 0.001480275 0.001537440 -0.002361241 13 1 0.000258671 0.000146433 -0.000377792 14 1 0.000085487 0.000107937 0.000234441 15 1 0.000084973 -0.000108007 0.000235438 16 1 0.000258308 -0.000145224 -0.000377390 17 16 -0.003909261 0.000001580 0.004249026 18 8 -0.000432975 -0.000000241 -0.000401396 19 8 0.000247125 -0.000000670 0.000983109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249026 RMS 0.000989611 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 = 0.000003812 at pt 21 Maximum DWI gradient std dev = 0.053481125 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895807 0.725949 0.427086 2 6 0 1.847411 1.414795 -0.076504 3 6 0 0.696144 0.734878 -0.668848 4 6 0 0.696135 -0.734878 -0.668843 5 6 0 1.847392 -1.414806 -0.076494 6 6 0 2.895799 -0.725970 0.427091 7 1 0 3.763823 1.231057 0.849691 8 1 0 1.829262 2.504769 -0.076427 9 1 0 1.829230 -2.504781 -0.076410 10 1 0 3.763808 -1.231086 0.849698 11 6 0 -0.417802 -1.430189 -1.036618 12 6 0 -0.417782 1.430201 -1.036630 13 1 0 -0.527300 2.486705 -0.821551 14 1 0 -1.147618 1.088670 -1.764273 15 1 0 -1.147625 -1.088658 -1.764274 16 1 0 -0.527335 -2.486690 -0.821529 17 16 0 -1.783988 -0.000005 0.368538 18 8 0 -3.086226 -0.000014 -0.203982 19 8 0 -1.376257 0.000041 1.728694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351757 0.000000 3 C 2.457574 1.462387 0.000000 4 C 2.858957 2.509461 1.469756 0.000000 5 C 2.436308 2.829601 2.509462 1.462386 0.000000 6 C 1.451919 2.436309 2.858958 2.457574 1.351757 7 H 1.089578 2.136406 3.458730 3.947348 3.395750 8 H 2.134303 1.090126 2.183446 3.482851 3.919618 9 H 3.439289 3.919618 3.482851 2.183445 1.090126 10 H 2.182204 3.395750 3.947349 3.458729 2.136407 11 C 4.215610 3.761242 2.462447 1.363661 2.460321 12 C 3.690300 2.460321 1.363660 2.462447 3.761242 13 H 4.046853 2.709859 2.142203 3.449451 4.627750 14 H 4.613341 3.453277 2.173610 2.815089 4.252774 15 H 4.944108 4.252774 2.815088 2.173610 3.453275 16 H 4.857776 4.627749 3.449451 2.142204 2.709860 17 S 4.736129 3.922598 2.786983 2.786971 3.922580 18 O 6.058877 5.134073 3.881042 3.881028 5.134052 19 O 4.524561 3.956298 3.253158 3.253167 3.956313 6 7 8 9 10 6 C 0.000000 7 H 2.182204 0.000000 8 H 3.439289 2.494507 0.000000 9 H 2.134303 4.307760 5.009550 0.000000 10 H 1.089578 2.462144 4.307760 2.494507 0.000000 11 C 3.690300 5.303431 4.631972 2.669437 4.591698 12 C 4.215610 4.591698 2.669437 4.631972 5.303431 13 H 4.857776 4.773200 2.471623 5.569865 5.918501 14 H 4.944109 5.565549 3.703509 4.962197 6.027954 15 H 4.613339 6.027953 4.962197 3.703506 5.565547 16 H 4.046854 5.918501 5.569865 2.471624 4.773201 17 S 4.736122 5.703089 4.418989 4.418962 5.703079 18 O 6.058868 7.039101 5.518354 5.518319 7.039088 19 O 4.524568 5.358028 4.450559 4.450582 5.358038 11 12 13 14 15 11 C 0.000000 12 C 2.860390 0.000000 13 H 3.924322 1.083723 0.000000 14 H 2.721538 1.085711 1.796669 0.000000 15 H 1.085712 2.721541 3.749233 2.177328 0.000000 16 H 1.083723 3.924322 4.973395 3.749229 1.796670 17 S 2.426181 2.426212 3.029737 2.477713 2.477703 18 O 3.139932 3.139970 3.621224 2.716236 2.716216 19 O 3.257475 3.257460 3.661690 3.665816 3.665837 16 17 18 19 16 H 0.000000 17 S 3.029693 0.000000 18 O 3.621167 1.422535 0.000000 19 O 3.661712 1.419953 2.580549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745041 0.6972174 0.6516921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1095075959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000256 0.000000 -0.000267 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) = 0.318048333048E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-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=9.84D-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=4.95D-06 Max=5.15D-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= 36 RMS=5.05D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024349 0.000083636 0.000164137 2 6 0.000141353 0.000160152 0.000195404 3 6 -0.000052263 0.000357560 -0.000337017 4 6 -0.000052136 -0.000357643 -0.000337085 5 6 0.000141408 -0.000160177 0.000195453 6 6 0.000024391 -0.000083595 0.000164204 7 1 0.000002391 -0.000010720 0.000024806 8 1 0.000020848 0.000013889 0.000035860 9 1 0.000020855 -0.000013892 0.000035878 10 1 0.000002389 0.000010727 0.000024815 11 6 0.002755521 -0.002284570 -0.003677515 12 6 0.002755230 0.002284109 -0.003676990 13 1 0.000408242 0.000217307 -0.000587763 14 1 0.000011608 0.000082183 0.000244922 15 1 0.000011757 -0.000082300 0.000245053 16 1 0.000408319 -0.000217431 -0.000587818 17 16 -0.006249755 0.000001295 0.006829353 18 8 -0.000712696 -0.000000113 -0.000608681 19 8 0.000338189 -0.000000416 0.001652983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006829353 RMS 0.001589841 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 = 0.000003100 at pt 14 Maximum DWI gradient std dev = 0.030119031 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 = 0.48847 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895706 0.726575 0.427622 2 6 0 1.848330 1.415242 -0.075618 3 6 0 0.695179 0.736695 -0.670349 4 6 0 0.695170 -0.736696 -0.670343 5 6 0 1.848313 -1.415253 -0.075608 6 6 0 2.895697 -0.726596 0.427627 7 1 0 3.763958 1.230742 0.850877 8 1 0 1.830061 2.505293 -0.074969 9 1 0 1.830030 -2.505305 -0.074952 10 1 0 3.763943 -1.230771 0.850884 11 6 0 -0.406649 -1.438095 -1.049828 12 6 0 -0.406631 1.438105 -1.049839 13 1 0 -0.509875 2.497338 -0.846105 14 1 0 -1.151668 1.088958 -1.757608 15 1 0 -1.151674 -1.088947 -1.757609 16 1 0 -0.509907 -2.497325 -0.846085 17 16 0 -1.792564 -0.000004 0.377947 18 8 0 -3.088246 -0.000014 -0.205617 19 8 0 -1.375412 0.000040 1.733382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350743 0.000000 3 C 2.459260 1.464202 0.000000 4 C 2.861651 2.512829 1.473391 0.000000 5 C 2.436740 2.830495 2.512830 1.464202 0.000000 6 C 1.453172 2.436740 2.861652 2.459259 1.350743 7 H 1.089583 2.135898 3.460580 3.949984 3.395491 8 H 2.133550 1.090205 2.184119 3.486107 3.920589 9 H 3.439955 3.920589 3.486107 2.184119 1.090205 10 H 2.182703 3.395491 3.949985 3.460579 2.135898 11 C 4.215946 3.765043 2.467335 1.360138 2.456517 12 C 3.687084 2.456518 1.360137 2.467335 3.765043 13 H 4.044250 2.706606 2.140773 3.455720 4.632827 14 H 4.613869 3.454785 2.171881 2.815310 4.254419 15 H 4.944961 4.254419 2.815310 2.171880 3.454783 16 H 4.859430 4.632827 3.455720 2.140774 2.706606 17 S 4.744497 3.932525 2.798305 2.798294 3.932509 18 O 6.061073 5.137084 3.882399 3.882384 5.137063 19 O 4.524965 3.958256 3.256981 3.256990 3.958270 6 7 8 9 10 6 C 0.000000 7 H 2.182703 0.000000 8 H 3.439956 2.494319 0.000000 9 H 2.133550 4.307584 5.010598 0.000000 10 H 1.089583 2.461513 4.307584 2.494319 0.000000 11 C 3.687084 5.303709 4.637191 2.663090 4.587976 12 C 4.215947 4.587976 2.663091 4.637191 5.303709 13 H 4.859431 4.769660 2.463740 5.576403 5.919805 14 H 4.944962 5.566657 3.705130 4.963928 6.028981 15 H 4.613867 6.028980 4.963929 3.705127 5.566655 16 H 4.044250 5.919804 5.576403 2.463740 4.769660 17 S 4.744491 5.710808 4.427760 4.427735 5.710799 18 O 6.061064 7.041565 5.521176 5.521140 7.041552 19 O 4.524972 5.357851 4.452133 4.452155 5.357861 11 12 13 14 15 11 C 0.000000 12 C 2.876200 0.000000 13 H 3.942055 1.083578 0.000000 14 H 2.728004 1.085321 1.796182 0.000000 15 H 1.085321 2.728007 3.755554 2.177906 0.000000 16 H 1.083578 3.942055 4.994664 3.755551 1.796183 17 S 2.455078 2.455105 3.062729 2.481367 2.481358 18 O 3.157805 3.157841 3.646230 2.710143 2.710123 19 O 3.279175 3.279159 3.693157 3.663716 3.663737 16 17 18 19 16 H 0.000000 17 S 3.062692 0.000000 18 O 3.646175 1.421035 0.000000 19 O 3.693180 1.418174 2.587183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592811 0.6951086 0.6502205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7975319013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = 0.237971660533E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027812 0.000103908 0.000216561 2 6 0.000208554 0.000147242 0.000221178 3 6 -0.000081105 0.000411696 -0.000429530 4 6 -0.000081042 -0.000411815 -0.000429605 5 6 0.000208644 -0.000147272 0.000221248 6 6 0.000027848 -0.000103858 0.000216623 7 1 0.000000781 -0.000010503 0.000036475 8 1 0.000022959 0.000012947 0.000043094 9 1 0.000022970 -0.000012953 0.000043107 10 1 0.000000781 0.000010514 0.000036486 11 6 0.003403204 -0.002601677 -0.004500882 12 6 0.003402798 0.002601203 -0.004500475 13 1 0.000514744 0.000252980 -0.000739523 14 1 0.000007601 0.000089762 0.000217841 15 1 0.000007598 -0.000089790 0.000217848 16 1 0.000514797 -0.000253031 -0.000739554 17 16 -0.007669385 0.000001011 0.008438600 18 8 -0.000876397 -0.000000061 -0.000698052 19 8 0.000336839 -0.000000303 0.002128560 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438600 RMS 0.001946993 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 = 0.000002222 at pt 67 Maximum DWI gradient std dev = 0.016372156 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 = 0.73272 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895683 0.727064 0.428253 2 6 0 1.849195 1.415577 -0.074870 3 6 0 0.694548 0.738197 -0.671805 4 6 0 0.694539 -0.738198 -0.671799 5 6 0 1.849177 -1.415589 -0.074860 6 6 0 2.895675 -0.727085 0.428258 7 1 0 3.763990 1.230473 0.852290 8 1 0 1.830800 2.505691 -0.073497 9 1 0 1.830769 -2.505702 -0.073479 10 1 0 3.763975 -1.230502 0.852298 11 6 0 -0.395807 -1.445493 -1.063243 12 6 0 -0.395790 1.445501 -1.063254 13 1 0 -0.491676 2.507602 -0.871949 14 1 0 -1.154314 1.089970 -1.752671 15 1 0 -1.154320 -1.089960 -1.752672 16 1 0 -0.491707 -2.507590 -0.871930 17 16 0 -1.801204 -0.000003 0.387501 18 8 0 -3.090265 -0.000014 -0.207135 19 8 0 -1.374761 0.000040 1.738317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349934 0.000000 3 C 2.460742 1.465737 0.000000 4 C 2.863938 2.515612 1.476395 0.000000 5 C 2.437059 2.831166 2.515612 1.465737 0.000000 6 C 1.454149 2.437060 2.863939 2.460741 1.349934 7 H 1.089580 2.135492 3.462178 3.952219 3.395255 8 H 2.132895 1.090269 2.184737 3.488821 3.921323 9 H 3.440429 3.921323 3.488821 2.184737 1.090269 10 H 2.183073 3.395255 3.952220 3.462177 2.135493 11 C 4.216453 3.768639 2.471962 1.357332 2.453111 12 C 3.684365 2.453111 1.357331 2.471962 3.768639 13 H 4.041664 2.703244 2.139621 3.461558 4.637496 14 H 4.614174 3.455734 2.170323 2.815802 4.256035 15 H 4.945759 4.256035 2.815802 2.170323 3.455732 16 H 4.860851 4.637496 3.461558 2.139622 2.703243 17 S 4.753003 3.942470 2.809954 2.809944 3.942454 18 O 6.063328 5.140006 3.884029 3.884015 5.139985 19 O 4.525653 3.960466 3.261227 3.261236 3.960479 6 7 8 9 10 6 C 0.000000 7 H 2.183073 0.000000 8 H 3.440429 2.494089 0.000000 9 H 2.132895 4.307365 5.011393 0.000000 10 H 1.089580 2.460975 4.307365 2.494089 0.000000 11 C 3.684364 5.304146 4.642115 2.657315 4.584682 12 C 4.216453 4.584682 2.657316 4.642114 5.304147 13 H 4.860852 4.765999 2.455896 5.582519 5.920896 14 H 4.945760 5.567339 3.706049 4.965809 6.029926 15 H 4.614173 6.029926 4.965811 3.706046 5.567338 16 H 4.041663 5.920895 5.582519 2.455895 4.765998 17 S 4.752997 5.718521 4.436493 4.436470 5.718512 18 O 6.063319 7.043954 5.523885 5.523850 7.043941 19 O 4.525659 5.357777 4.453828 4.453849 5.357786 11 12 13 14 15 11 C 0.000000 12 C 2.890993 0.000000 13 H 3.958881 1.083443 0.000000 14 H 2.734815 1.084922 1.795672 0.000000 15 H 1.084923 2.734817 3.762608 2.179930 0.000000 16 H 1.083443 3.958881 5.015192 3.762605 1.795673 17 S 2.483796 2.483819 3.096637 2.487337 2.487329 18 O 3.175285 3.175319 3.671891 2.706410 2.706390 19 O 3.301008 3.300991 3.725748 3.663815 3.663836 16 17 18 19 16 H 0.000000 17 S 3.096602 0.000000 18 O 3.671838 1.419602 0.000000 19 O 3.725773 1.416530 2.593788 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442705 0.6929134 0.6487656 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4828228966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000343 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) = 0.146160029595E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=7.15D-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=7.56D-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 0.000040114 0.000096501 0.000264060 2 6 0.000241511 0.000113880 0.000211490 3 6 -0.000048665 0.000396769 -0.000487346 4 6 -0.000048606 -0.000396911 -0.000487408 5 6 0.000241601 -0.000113909 0.000211546 6 6 0.000040142 -0.000096440 0.000264122 7 1 -0.000001742 -0.000009255 0.000046646 8 1 0.000022644 0.000010052 0.000046217 9 1 0.000022655 -0.000010054 0.000046230 10 1 -0.000001739 0.000009267 0.000046659 11 6 0.003697166 -0.002621319 -0.004949060 12 6 0.003696843 0.002620927 -0.004948695 13 1 0.000577239 0.000255126 -0.000832227 14 1 0.000020975 0.000096667 0.000166410 15 1 0.000020983 -0.000096695 0.000166417 16 1 0.000577282 -0.000255166 -0.000832268 17 16 -0.008399466 0.000000825 0.009318008 18 8 -0.000956353 -0.000000034 -0.000692271 19 8 0.000257414 -0.000000231 0.002441470 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318008 RMS 0.002128797 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 = 0.000001576 at pt 45 Maximum DWI gradient std dev = 0.011089564 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 = 0.97698 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895725 0.727445 0.428985 2 6 0 1.850025 1.415805 -0.074240 3 6 0 0.694220 0.739432 -0.673279 4 6 0 0.694211 -0.739434 -0.673274 5 6 0 1.850008 -1.415817 -0.074229 6 6 0 2.895716 -0.727465 0.428991 7 1 0 3.763923 1.230252 0.853932 8 1 0 1.831482 2.505967 -0.072036 9 1 0 1.831452 -2.505978 -0.072017 10 1 0 3.763909 -1.230280 0.853940 11 6 0 -0.385216 -1.452305 -1.076867 12 6 0 -0.385200 1.452312 -1.076876 13 1 0 -0.472970 2.517282 -0.898799 14 1 0 -1.155698 1.091420 -1.749404 15 1 0 -1.155705 -1.091410 -1.749405 16 1 0 -0.472999 -2.517272 -0.898780 17 16 0 -1.809883 -0.000002 0.397186 18 8 0 -3.092281 -0.000014 -0.208492 19 8 0 -1.374366 0.000039 1.743504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349283 0.000000 3 C 2.462063 1.467043 0.000000 4 C 2.865897 2.517897 1.478866 0.000000 5 C 2.437277 2.831623 2.517897 1.467043 0.000000 6 C 1.454910 2.437277 2.865898 2.462063 1.349282 7 H 1.089570 2.135167 3.463576 3.954131 3.395031 8 H 2.132317 1.090322 2.185293 3.491060 3.921829 9 H 3.440742 3.921829 3.491061 2.185293 1.090322 10 H 2.183350 3.395031 3.954132 3.463575 2.135167 11 C 4.217045 3.771952 2.476242 1.355078 2.450069 12 C 3.682053 2.450070 1.355077 2.476242 3.771952 13 H 4.039137 2.699899 2.138677 3.466896 4.641703 14 H 4.614313 3.456266 2.168902 2.816425 4.257549 15 H 4.946484 4.257549 2.816426 2.168902 3.456265 16 H 4.862041 4.641703 3.466896 2.138677 2.699898 17 S 4.761611 3.952428 2.821913 2.821903 3.952413 18 O 6.065623 5.142855 3.885923 3.885909 5.142834 19 O 4.526671 3.962989 3.265974 3.265983 3.963002 6 7 8 9 10 6 C 0.000000 7 H 2.183350 0.000000 8 H 3.440742 2.493831 0.000000 9 H 2.132317 4.307116 5.011946 0.000000 10 H 1.089570 2.460533 4.307116 2.493831 0.000000 11 C 3.682053 5.304663 4.646650 2.652087 4.581762 12 C 4.217046 4.581763 2.652088 4.646650 5.304664 13 H 4.862042 4.762328 2.448298 5.588118 5.921778 14 H 4.946484 5.567702 3.706448 4.967692 6.030773 15 H 4.614312 6.030773 4.967694 3.706445 5.567700 16 H 4.039136 5.921777 5.588119 2.448297 4.762327 17 S 4.761605 5.726208 4.445177 4.445154 5.726200 18 O 6.065614 7.046264 5.526482 5.526448 7.046251 19 O 4.526677 5.357870 4.455706 4.455727 5.357879 11 12 13 14 15 11 C 0.000000 12 C 2.904617 0.000000 13 H 3.974547 1.083317 0.000000 14 H 2.741621 1.084530 1.795196 0.000000 15 H 1.084530 2.741623 3.769923 2.182830 0.000000 16 H 1.083317 3.974547 5.034553 3.769920 1.795197 17 S 2.512308 2.512330 3.131075 2.495398 2.495391 18 O 3.192401 3.192434 3.697850 2.704809 2.704790 19 O 3.322983 3.322964 3.759094 3.665970 3.665991 16 17 18 19 16 H 0.000000 17 S 3.131044 0.000000 18 O 3.697799 1.418234 0.000000 19 O 3.759120 1.415008 2.600292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295077 0.6906341 0.6473335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1671260297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = 0.492635705768E-03 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-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=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.97D-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 0.000053363 0.000078835 0.000306075 2 6 0.000255202 0.000074628 0.000185761 3 6 0.000016992 0.000349797 -0.000533127 4 6 0.000017046 -0.000349936 -0.000533185 5 6 0.000255288 -0.000074656 0.000185814 6 6 0.000053390 -0.000078772 0.000306133 7 1 -0.000004511 -0.000007565 0.000055068 8 1 0.000021144 0.000006560 0.000046261 9 1 0.000021156 -0.000006561 0.000046272 10 1 -0.000004508 0.000007577 0.000055081 11 6 0.003762186 -0.002451482 -0.005136014 12 6 0.003761916 0.002451145 -0.005135689 13 1 0.000601925 0.000234584 -0.000875647 14 1 0.000042400 0.000097591 0.000107295 15 1 0.000042405 -0.000097611 0.000107297 16 1 0.000601961 -0.000234619 -0.000875685 17 16 -0.008638955 0.000000675 0.009674595 18 8 -0.000979548 -0.000000013 -0.000618112 19 8 0.000121147 -0.000000177 0.002631807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674595 RMS 0.002189469 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 = 0.000001111 at pt 45 Maximum DWI gradient std dev = 0.008583532 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 = 1.22125 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895815 0.727741 0.429829 2 6 0 1.850840 1.415937 -0.073710 3 6 0 0.694190 0.740444 -0.674837 4 6 0 0.694182 -0.740446 -0.674832 5 6 0 1.850823 -1.415948 -0.073699 6 6 0 2.895807 -0.727762 0.429835 7 1 0 3.763761 1.230078 0.855812 8 1 0 1.832115 2.506136 -0.070605 9 1 0 1.832084 -2.506147 -0.070586 10 1 0 3.763746 -1.230106 0.855820 11 6 0 -0.374829 -1.458470 -1.090708 12 6 0 -0.374813 1.458477 -1.090717 13 1 0 -0.454033 2.526198 -0.926378 14 1 0 -1.155924 1.093039 -1.747758 15 1 0 -1.155930 -1.093030 -1.747759 16 1 0 -0.454061 -2.526190 -0.926361 17 16 0 -1.818579 -0.000001 0.406990 18 8 0 -3.094293 -0.000014 -0.209643 19 8 0 -1.374289 0.000039 1.748953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348754 0.000000 3 C 2.463251 1.468157 0.000000 4 C 2.867584 2.519760 1.480889 0.000000 5 C 2.437407 2.831885 2.519761 1.468156 0.000000 6 C 1.455503 2.437408 2.867585 2.463250 1.348754 7 H 1.089556 2.134905 3.464808 3.955774 3.394816 8 H 2.131803 1.090364 2.185781 3.492889 3.922130 9 H 3.440926 3.922130 3.492889 2.185781 1.090364 10 H 2.183561 3.394816 3.955775 3.464807 2.134905 11 C 4.217661 3.774931 2.480115 1.353254 2.447374 12 C 3.680088 2.447375 1.353254 2.480115 3.774931 13 H 4.036735 2.696695 2.137898 3.471691 4.645422 14 H 4.614317 3.456491 2.167580 2.817042 4.258875 15 H 4.947094 4.258875 2.817043 2.167580 3.456489 16 H 4.863023 4.645422 3.471691 2.137899 2.696694 17 S 4.770288 3.962397 2.834187 2.834178 3.962383 18 O 6.067944 5.145652 3.888095 3.888082 5.145631 19 O 4.528071 3.965895 3.271324 3.271333 3.965908 6 7 8 9 10 6 C 0.000000 7 H 2.183560 0.000000 8 H 3.440926 2.493557 0.000000 9 H 2.131803 4.306851 5.012283 0.000000 10 H 1.089556 2.460184 4.306851 2.493558 0.000000 11 C 3.680087 5.305201 4.650732 2.647403 4.579184 12 C 4.217662 4.579185 2.647404 4.650732 5.305201 13 H 4.863023 4.758772 2.441151 5.593140 5.922475 14 H 4.947095 5.567823 3.706488 4.969430 6.031482 15 H 4.614316 6.031482 4.969432 3.706486 5.567821 16 H 4.036734 5.922475 5.593140 2.441150 4.758771 17 S 4.770282 5.733851 4.453805 4.453784 5.733844 18 O 6.067935 7.048491 5.528979 5.528945 7.048478 19 O 4.528077 5.358195 4.457840 4.457860 5.358204 11 12 13 14 15 11 C 0.000000 12 C 2.916947 0.000000 13 H 3.988842 1.083195 0.000000 14 H 2.748094 1.084150 1.794787 0.000000 15 H 1.084151 2.748096 3.777054 2.186069 0.000000 16 H 1.083195 3.988842 5.052388 3.777052 1.794788 17 S 2.540599 2.540618 3.165682 2.505351 2.505346 18 O 3.209182 3.209214 3.723766 2.705150 2.705130 19 O 3.345122 3.345103 3.792855 3.670057 3.670078 16 17 18 19 16 H 0.000000 17 S 3.165654 0.000000 18 O 3.723717 1.416927 0.000000 19 O 3.792882 1.413598 2.606629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150089 0.6882705 0.6459279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8515520563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.481769167038E-03 A.U. after 13 cycles NFock= 12 Conv=0.52D-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=6.09D-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 0.000063081 0.000059820 0.000342681 2 6 0.000259097 0.000038510 0.000154477 3 6 0.000099450 0.000293183 -0.000579363 4 6 0.000099500 -0.000293317 -0.000579415 5 6 0.000259176 -0.000038535 0.000154520 6 6 0.000063103 -0.000059758 0.000342736 7 1 -0.000007266 -0.000005820 0.000061917 8 1 0.000019181 0.000003303 0.000044230 9 1 0.000019193 -0.000003303 0.000044240 10 1 -0.000007263 0.000005831 0.000061929 11 6 0.003681529 -0.002168782 -0.005139675 12 6 0.003681304 0.002168494 -0.005139388 13 1 0.000596251 0.000200371 -0.000879563 14 1 0.000065133 0.000090626 0.000048591 15 1 0.000065140 -0.000090643 0.000048592 16 1 0.000596282 -0.000200400 -0.000879601 17 16 -0.008533475 0.000000556 0.009660039 18 8 -0.000965920 0.000000002 -0.000497691 19 8 -0.000053496 -0.000000138 0.002730743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660039 RMS 0.002167533 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= -0.0001833027 Current lowest Hessian eigenvalue = 0.0000547366 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007305840 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 = 1.46552 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895942 0.727972 0.430797 2 6 0 1.851656 1.415987 -0.073268 3 6 0 0.694471 0.741267 -0.676548 4 6 0 0.694463 -0.741270 -0.676543 5 6 0 1.851639 -1.415999 -0.073257 6 6 0 2.895933 -0.727993 0.430803 7 1 0 3.763499 1.229946 0.857948 8 1 0 1.832706 2.506214 -0.069217 9 1 0 1.832676 -2.506226 -0.069198 10 1 0 3.763485 -1.229974 0.857957 11 6 0 -0.364616 -1.463935 -1.104774 12 6 0 -0.364601 1.463941 -1.104782 13 1 0 -0.435139 2.534207 -0.954421 14 1 0 -1.155070 1.094577 -1.747687 15 1 0 -1.155077 -1.094568 -1.747688 16 1 0 -0.435167 -2.534200 -0.954405 17 16 0 -1.827267 -0.000001 0.416901 18 8 0 -3.096305 -0.000014 -0.210545 19 8 0 -1.374599 0.000039 1.754680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348325 0.000000 3 C 2.464318 1.469105 0.000000 4 C 2.869039 2.521268 1.482537 0.000000 5 C 2.437468 2.831986 2.521269 1.469105 0.000000 6 C 1.455965 2.437469 2.869040 2.464318 1.348325 7 H 1.089538 2.134695 3.465894 3.957189 3.394611 8 H 2.131345 1.090399 2.186199 3.494366 3.922261 9 H 3.441012 3.922261 3.494366 2.186199 1.090399 10 H 2.183724 3.394611 3.957189 3.465894 2.134695 11 C 4.218255 3.777541 2.483538 1.351767 2.445017 12 C 3.678422 2.445018 1.351767 2.483538 3.777541 13 H 4.034528 2.693748 2.137257 3.475912 4.648649 14 H 4.614205 3.456499 2.166326 2.817526 4.259930 15 H 4.947545 4.259930 2.817527 2.166326 3.456497 16 H 4.863829 4.648649 3.475913 2.137257 2.693747 17 S 4.779000 3.972374 2.846800 2.846791 3.972361 18 O 6.070280 5.148419 3.890583 3.890570 5.148398 19 O 4.529909 3.969260 3.277398 3.277407 3.969273 6 7 8 9 10 6 C 0.000000 7 H 2.183724 0.000000 8 H 3.441012 2.493283 0.000000 9 H 2.131345 4.306583 5.012440 0.000000 10 H 1.089538 2.459920 4.306584 2.493283 0.000000 11 C 3.678422 5.305715 4.654319 2.643270 4.576928 12 C 4.218255 4.576928 2.643272 4.654319 5.305715 13 H 4.863830 4.755454 2.434644 5.597551 5.923025 14 H 4.947545 5.567763 3.706317 4.970888 6.032006 15 H 4.614204 6.032006 4.970889 3.706315 5.567762 16 H 4.034527 5.923024 5.597551 2.434642 4.755453 17 S 4.778994 5.741425 4.462379 4.462358 5.741417 18 O 6.070272 7.050631 5.531392 5.531358 7.050618 19 O 4.529915 5.358811 4.460305 4.460326 5.358820 11 12 13 14 15 11 C 0.000000 12 C 2.927877 0.000000 13 H 4.001590 1.083076 0.000000 14 H 2.753932 1.083789 1.794466 0.000000 15 H 1.083790 2.753933 3.783595 2.189144 0.000000 16 H 1.083076 4.001590 5.068407 3.783593 1.794466 17 S 2.568647 2.568664 3.200118 2.517020 2.517015 18 O 3.225653 3.225683 3.749325 2.707273 2.707254 19 O 3.367456 3.367436 3.826725 3.675973 3.675994 16 17 18 19 16 H 0.000000 17 S 3.200092 0.000000 18 O 3.749277 1.415679 0.000000 19 O 3.826753 1.412289 2.612734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007785 0.6858213 0.6445506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5367560754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.143111193233E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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=7.56D-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 0.000067220 0.000043129 0.000374442 2 6 0.000258522 0.000010383 0.000122160 3 6 0.000190182 0.000238015 -0.000631177 4 6 0.000190227 -0.000238137 -0.000631225 5 6 0.000258595 -0.000010406 0.000122199 6 6 0.000067240 -0.000043071 0.000374492 7 1 -0.000009966 -0.000004263 0.000067579 8 1 0.000017155 0.000000717 0.000040920 9 1 0.000017165 -0.000000718 0.000040929 10 1 -0.000009965 0.000004273 0.000067590 11 6 0.003508729 -0.001827974 -0.005014909 12 6 0.003508534 0.001827727 -0.005014660 13 1 0.000567676 0.000159767 -0.000853378 14 1 0.000085848 0.000076557 -0.000005367 15 1 0.000085852 -0.000076570 -0.000005367 16 1 0.000567702 -0.000159793 -0.000853412 17 16 -0.008189876 0.000000455 0.009385341 18 8 -0.000930083 0.000000015 -0.000348901 19 8 -0.000250757 -0.000000106 0.002762743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385341 RMS 0.002090378 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006530853 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70978 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896088 0.728153 0.431905 2 6 0 1.852488 1.415977 -0.072909 3 6 0 0.695088 0.741934 -0.678485 4 6 0 0.695080 -0.741936 -0.678480 5 6 0 1.852472 -1.415989 -0.072898 6 6 0 2.896080 -0.728173 0.431910 7 1 0 3.763128 1.229851 0.860374 8 1 0 1.833266 2.506223 -0.067881 9 1 0 1.833237 -2.506234 -0.067862 10 1 0 3.763114 -1.229878 0.860383 11 6 0 -0.354561 -1.468655 -1.119065 12 6 0 -0.354546 1.468660 -1.119072 13 1 0 -0.416555 2.541200 -0.982666 14 1 0 -1.153198 1.095808 -1.749156 15 1 0 -1.153204 -1.095799 -1.749158 16 1 0 -0.416581 -2.541193 -0.982651 17 16 0 -1.835919 0.000000 0.426906 18 8 0 -3.098325 -0.000014 -0.211149 19 8 0 -1.375369 0.000039 1.760705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347976 0.000000 3 C 2.465270 1.469909 0.000000 4 C 2.870288 2.522479 1.483870 0.000000 5 C 2.437479 2.831965 2.522479 1.469909 0.000000 6 C 1.456326 2.437479 2.870288 2.465270 1.347976 7 H 1.089516 2.134527 3.466846 3.958401 3.394418 8 H 2.130941 1.090427 2.186551 3.495545 3.922262 9 H 3.441029 3.922262 3.495546 2.186550 1.090427 10 H 2.183853 3.394418 3.958401 3.466846 2.134527 11 C 4.218790 3.779763 2.486479 1.350548 2.442996 12 C 3.677024 2.442997 1.350548 2.486478 3.779763 13 H 4.032586 2.691160 2.136734 3.479546 4.651397 14 H 4.613991 3.456365 2.165115 2.817762 4.260635 15 H 4.947787 4.260635 2.817762 2.165115 3.456364 16 H 4.864500 4.651397 3.479547 2.136735 2.691159 17 S 4.787706 3.982356 2.859782 2.859774 3.982343 18 O 6.072621 5.151184 3.893439 3.893426 5.151163 19 O 4.532241 3.973171 3.284334 3.284343 3.973184 6 7 8 9 10 6 C 0.000000 7 H 2.183852 0.000000 8 H 3.441029 2.493020 0.000000 9 H 2.130941 4.306325 5.012457 0.000000 10 H 1.089516 2.459729 4.306325 2.493020 0.000000 11 C 3.677023 5.306173 4.657384 2.639707 4.574983 12 C 4.218790 4.574984 2.639709 4.657384 5.306173 13 H 4.864501 4.752492 2.428940 5.601341 5.923469 14 H 4.947788 5.567574 3.706066 4.971946 6.032299 15 H 4.613990 6.032299 4.971947 3.706064 5.567573 16 H 4.032585 5.923469 5.601341 2.428938 4.752491 17 S 4.787700 5.748892 4.470894 4.470874 5.748885 18 O 6.072613 7.052678 5.533746 5.533712 7.052665 19 O 4.532247 5.359775 4.463186 4.463207 5.359784 11 12 13 14 15 11 C 0.000000 12 C 2.937316 0.000000 13 H 4.012653 1.082955 0.000000 14 H 2.758860 1.083453 1.794243 0.000000 15 H 1.083453 2.758861 3.789185 2.191607 0.000000 16 H 1.082955 4.012653 5.082393 3.789183 1.794243 17 S 2.596420 2.596436 3.234066 2.530247 2.530243 18 O 3.241830 3.241859 3.774241 2.711054 2.711035 19 O 3.390013 3.389992 3.860429 3.683639 3.683661 16 17 18 19 16 H 0.000000 17 S 3.234042 0.000000 18 O 3.774196 1.414490 0.000000 19 O 3.860458 1.411073 2.618547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868132 0.6832848 0.6432021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2230635069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.233563045458E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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=8.20D-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 0.000065060 0.000029943 0.000402083 2 6 0.000256507 -0.000007987 0.000090078 3 6 0.000283640 0.000189125 -0.000689133 4 6 0.000283680 -0.000189235 -0.000689178 5 6 0.000256573 0.000007965 0.000090112 6 6 0.000065077 -0.000029890 0.000402127 7 1 -0.000012686 -0.000003027 0.000072439 8 1 0.000015330 -0.000001044 0.000036833 9 1 0.000015339 0.000001043 0.000036841 10 1 -0.000012686 0.000003037 0.000072449 11 6 0.003279672 -0.001468440 -0.004801067 12 6 0.003279504 0.001468228 -0.004800853 13 1 0.000523192 0.000118292 -0.000805552 14 1 0.000102909 0.000057322 -0.000052350 15 1 0.000102914 -0.000057333 -0.000052351 16 1 0.000523216 -0.000118314 -0.000805583 17 16 -0.007687331 0.000000369 0.008932498 18 8 -0.000882483 0.000000027 -0.000185979 19 8 -0.000457430 -0.000000080 0.002746586 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932498 RMS 0.001977760 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 = 0.006029683 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 = 1.95404 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896236 0.728295 0.433171 2 6 0 1.853356 1.415927 -0.072634 3 6 0 0.696076 0.742468 -0.680724 4 6 0 0.696068 -0.742471 -0.680719 5 6 0 1.853339 -1.415939 -0.072623 6 6 0 2.896228 -0.728315 0.433177 7 1 0 3.762629 1.229783 0.863134 8 1 0 1.833810 2.506183 -0.066612 9 1 0 1.833780 -2.506195 -0.066592 10 1 0 3.762615 -1.229810 0.863144 11 6 0 -0.344658 -1.472595 -1.133570 12 6 0 -0.344644 1.472599 -1.133577 13 1 0 -0.398527 2.547104 -1.010861 14 1 0 -1.150356 1.096537 -1.752130 15 1 0 -1.150363 -1.096529 -1.752132 16 1 0 -0.398553 -2.547098 -1.010847 17 16 0 -1.844503 0.000000 0.436983 18 8 0 -3.100363 -0.000014 -0.211410 19 8 0 -1.376673 0.000038 1.767054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347693 0.000000 3 C 2.466104 1.470584 0.000000 4 C 2.871349 2.523443 1.484940 0.000000 5 C 2.437458 2.831866 2.523444 1.470583 0.000000 6 C 1.456609 2.437458 2.871349 2.466104 1.347693 7 H 1.089493 2.134394 3.467668 3.959428 3.394242 8 H 2.130592 1.090448 2.186838 3.496476 3.922176 9 H 3.441003 3.922176 3.496476 2.186838 1.090448 10 H 2.183956 3.394242 3.959428 3.467668 2.134394 11 C 4.219241 3.781588 2.488916 1.349543 2.441313 12 C 3.675867 2.441314 1.349543 2.488916 3.781588 13 H 4.030975 2.689016 2.136318 3.482590 4.653697 14 H 4.613682 3.456155 2.163929 2.817651 4.260924 15 H 4.947777 4.260924 2.817652 2.163929 3.456154 16 H 4.865082 4.653698 3.482591 2.136318 2.689015 17 S 4.796357 3.992333 2.873164 2.873157 3.992320 18 O 6.074958 5.153977 3.896727 3.896714 5.153956 19 O 4.535124 3.977722 3.292280 3.292289 3.977735 6 7 8 9 10 6 C 0.000000 7 H 2.183956 0.000000 8 H 3.441003 2.492783 0.000000 9 H 2.130592 4.306087 5.012378 0.000000 10 H 1.089493 2.459594 4.306087 2.492784 0.000000 11 C 3.675866 5.306551 4.659914 2.636734 4.573347 12 C 4.219241 4.573348 2.636735 4.659914 5.306552 13 H 4.865082 4.749991 2.424172 5.604522 5.923857 14 H 4.947777 5.567297 3.705850 4.972504 6.032316 15 H 4.613681 6.032316 4.972504 3.705848 5.567296 16 H 4.030975 5.923856 5.604522 2.424171 4.749990 17 S 4.796352 5.756206 4.479347 4.479327 5.756199 18 O 6.074950 7.054623 5.536068 5.536035 7.054610 19 O 4.535130 5.361135 4.466575 4.466595 5.361143 11 12 13 14 15 11 C 0.000000 12 C 2.945194 0.000000 13 H 4.021932 1.082830 0.000000 14 H 2.762645 1.083145 1.794121 0.000000 15 H 1.083145 2.762646 3.793520 2.193066 0.000000 16 H 1.082830 4.021931 5.094201 3.793519 1.794121 17 S 2.623873 2.623888 3.267237 2.544888 2.544884 18 O 3.257726 3.257755 3.798269 2.716389 2.716370 19 O 3.412817 3.412796 3.893728 3.692991 3.693013 16 17 18 19 16 H 0.000000 17 S 3.267215 0.000000 18 O 3.798224 1.413363 0.000000 19 O 3.893758 1.409948 2.624009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731050 0.6806600 0.6418824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9105768543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.318347130263E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=8.66D-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 0.000056652 0.000020304 0.000426312 2 6 0.000254789 -0.000017020 0.000057816 3 6 0.000375131 0.000148099 -0.000750950 4 6 0.000375170 -0.000148200 -0.000750991 5 6 0.000254846 0.000017002 0.000057842 6 6 0.000056666 -0.000020257 0.000426351 7 1 -0.000015520 -0.000002152 0.000076800 8 1 0.000013883 -0.000002002 0.000032182 9 1 0.000013891 0.000002001 0.000032189 10 1 -0.000015519 0.000002160 0.000076809 11 6 0.003019543 -0.001118575 -0.004527359 12 6 0.003019399 0.001118395 -0.004527178 13 1 0.000469061 0.000079856 -0.000743469 14 1 0.000115680 0.000035373 -0.000091199 15 1 0.000115686 -0.000035384 -0.000091200 16 1 0.000469082 -0.000079874 -0.000743496 17 16 -0.007085503 0.000000298 0.008363375 18 8 -0.000830324 0.000000036 -0.000020171 19 8 -0.000662613 -0.000000061 0.002696335 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363375 RMS 0.001844187 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 = 0.005659826 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 = 2.19830 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896366 0.728408 0.434620 2 6 0 1.854276 1.415860 -0.072454 3 6 0 0.697472 0.742893 -0.683339 4 6 0 0.697464 -0.742896 -0.683334 5 6 0 1.854259 -1.415872 -0.072443 6 6 0 2.896358 -0.728428 0.434625 7 1 0 3.761975 1.229736 0.866287 8 1 0 1.834354 2.506117 -0.065432 9 1 0 1.834325 -2.506129 -0.065412 10 1 0 3.761961 -1.229762 0.866297 11 6 0 -0.334914 -1.475735 -1.148265 12 6 0 -0.334900 1.475739 -1.148271 13 1 0 -0.381279 2.551888 -1.038762 14 1 0 -1.146597 1.096612 -1.756562 15 1 0 -1.146604 -1.096604 -1.756563 16 1 0 -0.381304 -2.551882 -1.038749 17 16 0 -1.852979 0.000000 0.447106 18 8 0 -3.102431 -0.000014 -0.211280 19 8 0 -1.378587 0.000038 1.773749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347467 0.000000 3 C 2.466815 1.471142 0.000000 4 C 2.872234 2.524206 1.485789 0.000000 5 C 2.437424 2.831732 2.524206 1.471142 0.000000 6 C 1.456835 2.437424 2.872234 2.466815 1.347467 7 H 1.089470 2.134290 3.468362 3.960281 3.394088 8 H 2.130299 1.090462 2.187069 3.497200 3.922046 9 H 3.440958 3.922046 3.497201 2.187069 1.090462 10 H 2.184039 3.394088 3.960282 3.468362 2.134290 11 C 4.219590 3.783020 2.490841 1.348710 2.439971 12 C 3.674933 2.439971 1.348710 2.490841 3.783020 13 H 4.029751 2.687381 2.135999 3.485056 4.655590 14 H 4.613286 3.455919 2.162757 2.817121 4.260748 15 H 4.947480 4.260748 2.817122 2.162757 3.455918 16 H 4.865618 4.655590 3.485056 2.135999 2.687380 17 S 4.804895 4.002291 2.886969 2.886962 4.002279 18 O 6.077282 5.156831 3.900514 3.900501 5.156812 19 O 4.538614 3.983016 3.301384 3.301393 3.983029 6 7 8 9 10 6 C 0.000000 7 H 2.184039 0.000000 8 H 3.440958 2.492584 0.000000 9 H 2.130299 4.305878 5.012247 0.000000 10 H 1.089470 2.459498 4.305878 2.492584 0.000000 11 C 3.674933 5.306834 4.661910 2.634365 4.572017 12 C 4.219591 4.572018 2.634366 4.661909 5.306835 13 H 4.865619 4.748036 2.420433 5.607124 5.924235 14 H 4.947480 5.566968 3.705765 4.972487 6.032027 15 H 4.613285 6.032026 4.972488 3.705764 5.566968 16 H 4.029750 5.924235 5.607125 2.420431 4.748036 17 S 4.804890 5.763303 4.487732 4.487713 5.763296 18 O 6.077273 7.056451 5.538394 5.538361 7.056438 19 O 4.538620 5.362930 4.470571 4.470592 5.362939 11 12 13 14 15 11 C 0.000000 12 C 2.951475 0.000000 13 H 4.029378 1.082699 0.000000 14 H 2.765109 1.082870 1.794095 0.000000 15 H 1.082870 2.765110 3.796373 2.193216 0.000000 16 H 1.082699 4.029378 5.103770 3.796372 1.794095 17 S 2.650948 2.650961 3.299368 2.560797 2.560794 18 O 3.273353 3.273381 3.821203 2.723191 2.723172 19 O 3.435888 3.435866 3.926420 3.703969 3.703990 16 17 18 19 16 H 0.000000 17 S 3.299348 0.000000 18 O 3.821160 1.412304 0.000000 19 O 3.926451 1.408911 2.629064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596431 0.6779478 0.6405905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5992563944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.396864122689E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-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=5.02D-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= 38 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 0.000042531 0.000013782 0.000447652 2 6 0.000254289 -0.000018520 0.000024346 3 6 0.000460191 0.000114853 -0.000812780 4 6 0.000460228 -0.000114941 -0.000812816 5 6 0.000254338 0.000018503 0.000024366 6 6 0.000042543 -0.000013741 0.000447686 7 1 -0.000018550 -0.000001614 0.000080837 8 1 0.000012952 -0.000002306 0.000026983 9 1 0.000012958 0.000002306 0.000026988 10 1 -0.000018550 0.000001621 0.000080845 11 6 0.002746773 -0.000798745 -0.004216068 12 6 0.002746648 0.000798591 -0.004215917 13 1 0.000410716 0.000046927 -0.000673465 14 1 0.000124044 0.000013148 -0.000121437 15 1 0.000124049 -0.000013158 -0.000121440 16 1 0.000410734 -0.000046942 -0.000673487 17 16 -0.006430315 0.000000234 0.007725623 18 8 -0.000778122 0.000000046 0.000139820 19 8 -0.000857458 -0.000000043 0.002622267 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725623 RMS 0.001700449 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 = 0.005330939 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 = 2.44254 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896455 0.728500 0.436274 2 6 0 1.855267 1.415794 -0.072391 3 6 0 0.699308 0.743226 -0.686397 4 6 0 0.699300 -0.743229 -0.686393 5 6 0 1.855251 -1.415806 -0.072380 6 6 0 2.896446 -0.728519 0.436280 7 1 0 3.761131 1.229699 0.869896 8 1 0 1.834923 2.506045 -0.064382 9 1 0 1.834894 -2.506056 -0.064361 10 1 0 3.761117 -1.229725 0.869906 11 6 0 -0.325340 -1.478081 -1.163106 12 6 0 -0.325327 1.478084 -1.163112 13 1 0 -0.364991 2.555564 -1.066139 14 1 0 -1.141981 1.095930 -1.762379 15 1 0 -1.141988 -1.095923 -1.762380 16 1 0 -0.365015 -2.555560 -1.066127 17 16 0 -1.861298 0.000001 0.457236 18 8 0 -3.104543 -0.000014 -0.210716 19 8 0 -1.381186 0.000038 1.780813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.467400 1.471596 0.000000 4 C 2.872952 2.524805 1.486455 0.000000 5 C 2.437392 2.831600 2.524805 1.471596 0.000000 6 C 1.457019 2.437392 2.872953 2.467400 1.347288 7 H 1.089447 2.134210 3.468929 3.960971 3.393959 8 H 2.130064 1.090470 2.187249 3.497759 3.921912 9 H 3.440915 3.921912 3.497759 2.187249 1.090470 10 H 2.184107 3.393959 3.960971 3.468929 2.134210 11 C 4.219832 3.784075 2.492259 1.348017 2.438963 12 C 3.674206 2.438964 1.348017 2.492259 3.784075 13 H 4.028950 2.686291 2.135768 3.486970 4.657125 14 H 4.612813 3.455701 2.161592 2.816127 4.260084 15 H 4.946879 4.260085 2.816127 2.161592 3.455701 16 H 4.866153 4.657125 3.486970 2.135769 2.686290 17 S 4.813249 4.012211 2.901203 2.901196 4.012199 18 O 6.079580 5.159783 3.904863 3.904850 5.159763 19 O 4.542758 3.989155 3.311783 3.311793 3.989168 6 7 8 9 10 6 C 0.000000 7 H 2.184107 0.000000 8 H 3.440916 2.492430 0.000000 9 H 2.130064 4.305705 5.012101 0.000000 10 H 1.089447 2.459425 4.305705 2.492430 0.000000 11 C 3.674206 5.307016 4.663388 2.632601 4.570990 12 C 4.219832 4.570991 2.632602 4.663388 5.307016 13 H 4.866153 4.746686 2.417766 5.609194 5.924648 14 H 4.946879 5.566621 3.705884 4.971857 6.031415 15 H 4.612813 6.031415 4.971857 3.705883 5.566621 16 H 4.028950 5.924648 5.609194 2.417765 4.746686 17 S 4.813244 5.770109 4.496042 4.496023 5.770102 18 O 6.079572 7.058144 5.540764 5.540731 7.058131 19 O 4.542764 5.365190 4.475284 4.475305 5.365198 11 12 13 14 15 11 C 0.000000 12 C 2.956165 0.000000 13 H 4.035005 1.082562 0.000000 14 H 2.766146 1.082629 1.794156 0.000000 15 H 1.082630 2.766147 3.797609 2.191853 0.000000 16 H 1.082562 4.035005 5.111124 3.797607 1.794156 17 S 2.677574 2.677586 3.330242 2.577822 2.577819 18 O 3.288722 3.288749 3.842899 2.731372 2.731355 19 O 3.459235 3.459213 3.958346 3.716504 3.716525 16 17 18 19 16 H 0.000000 17 S 3.330223 0.000000 18 O 3.842857 1.411317 0.000000 19 O 3.958377 1.407964 2.633656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464144 0.6751519 0.6393250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2889849958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.468945198691E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 0.000023619 0.000009725 0.000466381 2 6 0.000255312 -0.000014961 -0.000011312 3 6 0.000534672 0.000088615 -0.000870057 4 6 0.000534706 -0.000088693 -0.000870089 5 6 0.000255354 0.000014946 -0.000011296 6 6 0.000023629 -0.000009689 0.000466408 7 1 -0.000021799 -0.000001355 0.000084573 8 1 0.000012644 -0.000002145 0.000021142 9 1 0.000012650 0.000002144 0.000021146 10 1 -0.000021799 0.000001361 0.000084579 11 6 0.002475139 -0.000522702 -0.003884890 12 6 0.002475030 0.000522570 -0.003884766 13 1 0.000352626 0.000020726 -0.000600679 14 1 0.000128253 -0.000007156 -0.000143138 15 1 0.000128258 0.000007147 -0.000143140 16 1 0.000352642 -0.000020738 -0.000600698 17 16 -0.005757372 0.000000183 0.007056636 18 8 -0.000728645 0.000000051 0.000287239 19 8 -0.001034920 -0.000000031 0.002531959 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056636 RMS 0.001554572 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 = 0.004994533 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 = 2.68678 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896475 0.728576 0.438161 2 6 0 1.856350 1.415746 -0.072476 3 6 0 0.701605 0.743482 -0.689957 4 6 0 0.701598 -0.743486 -0.689952 5 6 0 1.856334 -1.415758 -0.072464 6 6 0 2.896467 -0.728596 0.438167 7 1 0 3.760058 1.229667 0.874027 8 1 0 1.835552 2.505981 -0.063522 9 1 0 1.835524 -2.505993 -0.063502 10 1 0 3.760044 -1.229693 0.874038 11 6 0 -0.315951 -1.479665 -1.178037 12 6 0 -0.315938 1.479668 -1.178042 13 1 0 -0.349788 2.558192 -1.092783 14 1 0 -1.136586 1.094457 -1.769475 15 1 0 -1.136592 -1.094450 -1.769476 16 1 0 -0.349811 -2.558188 -1.092771 17 16 0 -1.869409 0.000001 0.467330 18 8 0 -3.106711 -0.000014 -0.209680 19 8 0 -1.384536 0.000038 1.788261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.467859 1.471957 0.000000 4 C 2.873516 2.525275 1.486969 0.000000 5 C 2.437376 2.831503 2.525275 1.471956 0.000000 6 C 1.457172 2.437376 2.873517 2.467859 1.347150 7 H 1.089425 2.134150 3.469374 3.961508 3.393860 8 H 2.129886 1.090471 2.187386 3.498186 3.921804 9 H 3.440890 3.921804 3.498186 2.187386 1.090471 10 H 2.184161 3.393860 3.961508 3.469374 2.134150 11 C 4.219965 3.784780 2.493196 1.347439 2.438277 12 C 3.673670 2.438278 1.347439 2.493196 3.784780 13 H 4.028586 2.685750 2.135619 3.488376 4.658358 14 H 4.612278 3.455531 2.160437 2.814662 4.258943 15 H 4.945980 4.258943 2.814663 2.160437 3.455531 16 H 4.866719 4.658358 3.488376 2.135619 2.685750 17 S 4.821341 4.022065 2.915852 2.915845 4.022053 18 O 6.081841 5.162865 3.909824 3.909812 5.162846 19 O 4.547592 3.996237 3.323591 3.323601 3.996250 6 7 8 9 10 6 C 0.000000 7 H 2.184161 0.000000 8 H 3.440890 2.492328 0.000000 9 H 2.129885 4.305572 5.011974 0.000000 10 H 1.089425 2.459360 4.305572 2.492328 0.000000 11 C 3.673670 5.307099 4.664385 2.631422 4.570255 12 C 4.219965 4.570255 2.631422 4.664384 5.307099 13 H 4.866719 4.745962 2.416157 5.610791 5.925131 14 H 4.945980 5.566283 3.706248 4.970616 6.030490 15 H 4.612277 6.030490 4.970616 3.706248 5.566282 16 H 4.028586 5.925130 5.610791 2.416156 4.745961 17 S 4.821336 5.776537 4.504273 4.504255 5.776530 18 O 6.081833 7.059678 5.543225 5.543193 7.059666 19 O 4.547598 5.367929 4.480828 4.480848 5.367937 11 12 13 14 15 11 C 0.000000 12 C 2.959333 0.000000 13 H 4.038899 1.082418 0.000000 14 H 2.765745 1.082424 1.794292 0.000000 15 H 1.082424 2.765746 3.797206 2.188908 0.000000 16 H 1.082418 4.038899 5.116380 3.797205 1.794292 17 S 2.703678 2.703689 3.359694 2.595797 2.595794 18 O 3.303850 3.303876 3.863278 2.740843 2.740826 19 O 3.482861 3.482838 3.989395 3.730512 3.730533 16 17 18 19 16 H 0.000000 17 S 3.359676 0.000000 18 O 3.863237 1.410411 0.000000 19 O 3.989427 1.407111 2.637737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334030 0.6722791 0.6380838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9795797838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.534725923717E-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=2.42D-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= 36 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 0.000001121 0.000007450 0.000482402 2 6 0.000257695 -0.000008920 -0.000049539 3 6 0.000595158 0.000068249 -0.000918463 4 6 0.000595187 -0.000068319 -0.000918490 5 6 0.000257734 0.000008907 -0.000049530 6 6 0.000001130 -0.000007418 0.000482426 7 1 -0.000025233 -0.000001297 0.000087904 8 1 0.000013016 -0.000001713 0.000014595 9 1 0.000013021 0.000001712 0.000014599 10 1 -0.000025232 0.000001303 0.000087910 11 6 0.002214821 -0.000298245 -0.003547965 12 6 0.002214726 0.000298132 -0.003547862 13 1 0.000298196 0.000001465 -0.000529124 14 1 0.000128821 -0.000023840 -0.000156768 15 1 0.000128825 0.000023832 -0.000156769 16 1 0.000298210 -0.000001475 -0.000529140 17 16 -0.005094306 0.000000141 0.006385815 18 8 -0.000683165 0.000000056 0.000417140 19 8 -0.001189727 -0.000000020 0.002430860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385815 RMS 0.001412393 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 = 0.004631472 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 = 2.93102 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896401 0.728642 0.440303 2 6 0 1.857543 1.415724 -0.072748 3 6 0 0.704370 0.743678 -0.694056 4 6 0 0.704363 -0.743682 -0.694051 5 6 0 1.857527 -1.415736 -0.072737 6 6 0 2.896393 -0.728662 0.440309 7 1 0 3.758713 1.229634 0.878742 8 1 0 1.836283 2.505938 -0.062934 9 1 0 1.836255 -2.505950 -0.062914 10 1 0 3.758699 -1.229660 0.878753 11 6 0 -0.306758 -1.480555 -1.192986 12 6 0 -0.306746 1.480558 -1.192990 13 1 0 -0.335724 2.559874 -1.118516 14 1 0 -1.130505 1.092233 -1.777709 15 1 0 -1.130511 -1.092226 -1.777711 16 1 0 -0.335747 -2.559871 -1.118505 17 16 0 -1.877258 0.000001 0.477340 18 8 0 -3.108949 -0.000014 -0.208143 19 8 0 -1.388691 0.000038 1.796102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347045 0.000000 3 C 2.468197 1.472235 0.000000 4 C 2.873940 2.525644 1.487360 0.000000 5 C 2.437382 2.831461 2.525644 1.472235 0.000000 6 C 1.457304 2.437382 2.873940 2.468197 1.347045 7 H 1.089405 2.134107 3.469706 3.961908 3.393790 8 H 2.129761 1.090465 2.187488 3.498512 3.921745 9 H 3.440890 3.921745 3.498512 2.187488 1.090465 10 H 2.184203 3.393790 3.961908 3.469706 2.134107 11 C 4.220002 3.785177 2.493697 1.346953 2.437886 12 C 3.673306 2.437887 1.346953 2.493697 3.785177 13 H 4.028643 2.685727 2.135540 3.489331 4.659344 14 H 4.611697 3.455426 2.159297 2.812764 4.257367 15 H 4.944812 4.257368 2.812764 2.159297 3.455426 16 H 4.867339 4.659344 3.489332 2.135540 2.685727 17 S 4.829091 4.031825 2.930875 2.930869 4.031814 18 O 6.084049 5.166110 3.915430 3.915418 5.166091 19 O 4.553138 4.004348 3.336883 3.336893 4.004361 6 7 8 9 10 6 C 0.000000 7 H 2.184203 0.000000 8 H 3.440890 2.492277 0.000000 9 H 2.129761 4.305480 5.011889 0.000000 10 H 1.089405 2.459294 4.305480 2.492277 0.000000 11 C 3.673305 5.307093 4.664951 2.630780 4.569791 12 C 4.220002 4.569792 2.630780 4.664951 5.307093 13 H 4.867339 4.745840 2.415528 5.611984 5.925703 14 H 4.944813 5.565974 3.706865 4.968814 6.029287 15 H 4.611697 6.029286 4.968814 3.706865 5.565974 16 H 4.028642 5.925703 5.611984 2.415528 4.745840 17 S 4.829086 5.782499 4.512428 4.512410 5.782492 18 O 6.084041 7.061030 5.545827 5.545796 7.061017 19 O 4.553144 5.371147 4.487316 4.487337 5.371155 11 12 13 14 15 11 C 0.000000 12 C 2.961113 0.000000 13 H 4.041219 1.082271 0.000000 14 H 2.764000 1.082253 1.794486 0.000000 15 H 1.082253 2.764001 3.795268 2.184459 0.000000 16 H 1.082271 4.041219 5.119744 3.795267 1.794486 17 S 2.729195 2.729205 3.387629 2.614547 2.614545 18 O 3.318764 3.318789 3.882342 2.751505 2.751488 19 O 3.506762 3.506739 4.019515 3.745888 3.745909 16 17 18 19 16 H 0.000000 17 S 3.387613 0.000000 18 O 3.882303 1.409592 0.000000 19 O 4.019547 1.406354 2.641267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205893 0.6693396 0.6368637 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6708061322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.594541566278E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=6.21D-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= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000023584 0.000006384 0.000495234 2 6 0.000261003 -0.000002606 -0.000089779 3 6 0.000639426 0.000052635 -0.000954612 4 6 0.000639453 -0.000052696 -0.000954635 5 6 0.000261037 0.000002594 -0.000089773 6 6 -0.000023576 -0.000006357 0.000495253 7 1 -0.000028758 -0.000001367 0.000090631 8 1 0.000014048 -0.000001181 0.000007392 9 1 0.000014052 0.000001180 0.000007394 10 1 -0.000028758 0.000001372 0.000090635 11 6 0.001972966 -0.000127620 -0.003216489 12 6 0.001972883 0.000127523 -0.003216405 13 1 0.000249688 -0.000011413 -0.000461651 14 1 0.000126353 -0.000035881 -0.000163258 15 1 0.000126357 0.000035873 -0.000163260 16 1 0.000249700 0.000011404 -0.000461664 17 16 -0.004462054 0.000000103 0.005735925 18 8 -0.000641868 0.000000061 0.000526213 19 8 -0.001318370 -0.000000011 0.002322848 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735925 RMS 0.001277947 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 = 0.004244760 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17526 # 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 2.896206 0.728701 0.442720 2 6 0 1.858863 1.415734 -0.073252 3 6 0 0.707590 0.743824 -0.698713 4 6 0 0.707583 -0.743829 -0.698709 5 6 0 1.858847 -1.415746 -0.073241 6 6 0 2.896197 -0.728720 0.442727 7 1 0 3.757057 1.229598 0.884086 8 1 0 1.837165 2.505922 -0.062715 9 1 0 1.837137 -2.505934 -0.062694 10 1 0 3.757043 -1.229623 0.884097 11 6 0 -0.297767 -1.480850 -1.207877 12 6 0 -0.297755 1.480852 -1.207881 13 1 0 -0.322782 2.560749 -1.143203 14 1 0 -1.123850 1.089366 -1.786910 15 1 0 -1.123856 -1.089359 -1.786912 16 1 0 -0.322805 -2.560746 -1.143193 17 16 0 -1.884797 0.000001 0.487219 18 8 0 -3.111265 -0.000013 -0.206092 19 8 0 -1.393686 0.000038 1.804334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468428 1.472445 0.000000 4 C 2.874243 2.525936 1.487653 0.000000 5 C 2.437412 2.831480 2.525936 1.472445 0.000000 6 C 1.457421 2.437413 2.874243 2.468428 1.346968 7 H 1.089388 2.134077 3.469939 3.962189 3.393747 8 H 2.129683 1.090455 2.187561 3.498761 3.921743 9 H 3.440920 3.921743 3.498761 2.187561 1.090455 10 H 2.184236 3.393747 3.962190 3.469939 2.134077 11 C 4.219958 3.785317 2.493826 1.346544 2.437749 12 C 3.673092 2.437750 1.346544 2.493826 3.785317 13 H 4.029074 2.686155 2.135522 3.489909 4.660133 14 H 4.611093 3.455390 2.158181 2.810504 4.255436 15 H 4.943430 4.255436 2.810504 2.158181 3.455389 16 H 4.868019 4.660133 3.489909 2.135522 2.686155 17 S 4.836421 4.041462 2.946214 2.946208 4.041451 18 O 6.086188 5.169541 3.921686 3.921674 5.169522 19 O 4.559398 4.013552 3.351690 3.351700 4.013565 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.440920 2.492272 0.000000 9 H 2.129683 4.305425 5.011857 0.000000 10 H 1.089388 2.459221 4.305425 2.492272 0.000000 11 C 3.673091 5.307017 4.665157 2.630600 4.569568 12 C 4.219958 4.569568 2.630600 4.665156 5.307018 13 H 4.868019 4.746257 2.415747 5.612845 5.926368 14 H 4.943430 5.565711 3.707707 4.966543 6.027861 15 H 4.611093 6.027861 4.966543 3.707707 5.565711 16 H 4.029074 5.926368 5.612846 2.415746 4.746256 17 S 4.836416 5.787912 4.520516 4.520499 5.787905 18 O 6.086179 7.062172 5.548624 5.548593 7.062160 19 O 4.559404 5.374833 4.494855 4.494876 5.374840 11 12 13 14 15 11 C 0.000000 12 C 2.961703 0.000000 13 H 4.042194 1.082121 0.000000 14 H 2.761106 1.082114 1.794725 0.000000 15 H 1.082114 2.761106 3.792014 2.178726 0.000000 16 H 1.082121 4.042194 5.121496 3.792014 1.794725 17 S 2.754076 2.754086 3.414030 2.633898 2.633897 18 O 3.333500 3.333524 3.900169 2.763250 2.763234 19 O 3.530933 3.530909 4.048710 3.762511 3.762532 16 17 18 19 16 H 0.000000 17 S 3.414014 0.000000 18 O 3.900131 1.408866 0.000000 19 O 4.048743 1.405696 2.644218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079506 0.6663460 0.6356609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3623869562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000391 0.000000 -0.000615 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) = -0.648842416109E-02 A.U. after 12 cycles NFock= 11 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=1.48D-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= 56 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=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049023 0.000006107 0.000504057 2 6 0.000264595 0.000002433 -0.000130536 3 6 0.000666783 0.000040763 -0.000976506 4 6 0.000666807 -0.000040815 -0.000976526 5 6 0.000264624 -0.000002443 -0.000130533 6 6 -0.000049015 -0.000006083 0.000504071 7 1 -0.000032240 -0.000001503 0.000092518 8 1 0.000015623 -0.000000676 -0.000000232 9 1 0.000015627 0.000000675 -0.000000230 10 1 -0.000032239 0.000001508 0.000092522 11 6 0.001753864 -0.000008076 -0.002899021 12 6 0.001753792 0.000007992 -0.002898954 13 1 0.000208263 -0.000018924 -0.000400041 14 1 0.000121585 -0.000042997 -0.000163858 15 1 0.000121589 0.000042990 -0.000163860 16 1 0.000208273 0.000018918 -0.000400051 17 16 -0.003875671 0.000000072 0.005123865 18 8 -0.000604178 0.000000064 0.000612671 19 8 -0.001419059 -0.000000003 0.002210643 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123865 RMS 0.001153767 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 = 0.003854152 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41949 # 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 2.895865 0.728753 0.445422 2 6 0 1.860322 1.415773 -0.074028 3 6 0 0.711234 0.743933 -0.703924 4 6 0 0.711227 -0.743938 -0.703920 5 6 0 1.860307 -1.415785 -0.074017 6 6 0 2.895857 -0.728772 0.445429 7 1 0 3.755055 1.229557 0.890083 8 1 0 1.838247 2.505934 -0.062960 9 1 0 1.838219 -2.505946 -0.062939 10 1 0 3.755041 -1.229583 0.890094 11 6 0 -0.288975 -1.480673 -1.222636 12 6 0 -0.288963 1.480674 -1.222640 13 1 0 -0.310877 2.560981 -1.166752 14 1 0 -1.116737 1.086022 -1.796894 15 1 0 -1.116742 -1.086016 -1.796896 16 1 0 -0.310899 -2.560979 -1.166743 17 16 0 -1.891986 0.000001 0.496925 18 8 0 -3.113663 -0.000013 -0.203527 19 8 0 -1.399538 0.000038 1.812946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468571 1.472597 0.000000 4 C 2.874448 2.526170 1.487871 0.000000 5 C 2.437466 2.831557 2.526170 1.472597 0.000000 6 C 1.457525 2.437466 2.874448 2.468571 1.346913 7 H 1.089374 2.134057 3.470092 3.962376 3.393729 8 H 2.129644 1.090442 2.187611 3.498953 3.921797 9 H 3.440977 3.921797 3.498953 2.187611 1.090442 10 H 2.184260 3.393729 3.962376 3.470092 2.134057 11 C 4.219856 3.785257 2.493662 1.346197 2.437816 12 C 3.673003 2.437817 1.346197 2.493662 3.785257 13 H 4.029810 2.686942 2.135552 3.490186 4.660770 14 H 4.610488 3.455414 2.157101 2.807988 4.253250 15 H 4.941902 4.253250 2.807988 2.157101 3.455413 16 H 4.868752 4.660770 3.490186 2.135553 2.686942 17 S 4.843269 4.050952 2.961794 2.961789 4.050942 18 O 6.088240 5.173176 3.928573 3.928562 5.173157 19 O 4.566359 4.023887 3.367992 3.368003 4.023900 6 7 8 9 10 6 C 0.000000 7 H 2.184260 0.000000 8 H 3.440977 2.492305 0.000000 9 H 2.129644 4.305403 5.011881 0.000000 10 H 1.089374 2.459140 4.305403 2.492305 0.000000 11 C 3.673003 5.306892 4.665079 2.630786 4.569545 12 C 4.219856 4.569545 2.630787 4.665078 5.306893 13 H 4.868752 4.747111 2.416634 5.613446 5.927114 14 H 4.941902 5.565501 3.708720 4.963930 6.026288 15 H 4.610488 6.026288 4.963930 3.708720 5.565501 16 H 4.029809 5.927114 5.613446 2.416634 4.747111 17 S 4.843264 5.792707 4.528555 4.528538 5.792700 18 O 6.088232 7.063081 5.551661 5.551631 7.063069 19 O 4.566365 5.378961 4.503531 4.503551 5.378969 11 12 13 14 15 11 C 0.000000 12 C 2.961347 0.000000 13 H 4.042100 1.081973 0.000000 14 H 2.757333 1.082001 1.794991 0.000000 15 H 1.082002 2.757333 3.787755 2.172038 0.000000 16 H 1.081973 4.042100 5.121960 3.787754 1.794991 17 S 2.778296 2.778305 3.438945 2.653687 2.653686 18 O 3.348104 3.348127 3.916900 2.775969 2.775953 19 O 3.555364 3.555340 4.077035 3.780249 3.780270 16 17 18 19 16 H 0.000000 17 S 3.438931 0.000000 18 O 3.916863 1.408235 0.000000 19 O 4.077068 1.405140 2.646581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954633 0.6633123 0.6344707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0540392632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.698129745388E-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= 56 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 -0.000073720 0.000006332 0.000507911 2 6 0.000267742 0.000005417 -0.000169609 3 6 0.000678100 0.000031760 -0.000983621 4 6 0.000678120 -0.000031806 -0.000983638 5 6 0.000267770 -0.000005427 -0.000169609 6 6 -0.000073712 -0.000006311 0.000507921 7 1 -0.000035511 -0.000001665 0.000093351 8 1 0.000017547 -0.000000281 -0.000007876 9 1 0.000017550 0.000000280 -0.000007875 10 1 -0.000035511 0.000001669 0.000093353 11 6 0.001559327 0.000067071 -0.002601724 12 6 0.001559266 -0.000067144 -0.002601671 13 1 0.000174103 -0.000022284 -0.000345170 14 1 0.000115221 -0.000045597 -0.000160003 15 1 0.000115224 0.000045591 -0.000160004 16 1 0.000174112 0.000022278 -0.000345178 17 16 -0.003344957 0.000000049 0.004561166 18 8 -0.000569103 0.000000065 0.000676058 19 8 -0.001491568 0.000000002 0.002096218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561166 RMS 0.001041165 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 = 0.003483154 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 = 3.66373 # 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 2.895363 0.728800 0.448408 2 6 0 1.861929 1.415834 -0.075109 3 6 0 0.715258 0.744013 -0.709666 4 6 0 0.715251 -0.744018 -0.709662 5 6 0 1.861914 -1.415847 -0.075098 6 6 0 2.895354 -0.728819 0.448414 7 1 0 3.752687 1.229514 0.896728 8 1 0 1.839573 2.505972 -0.063753 9 1 0 1.839545 -2.505983 -0.063732 10 1 0 3.752673 -1.229539 0.896740 11 6 0 -0.280372 -1.480154 -1.237196 12 6 0 -0.280360 1.480156 -1.237200 13 1 0 -0.299878 2.560740 -1.189116 14 1 0 -1.109279 1.082395 -1.807475 15 1 0 -1.109284 -1.082389 -1.807478 16 1 0 -0.299900 -2.560738 -1.189107 17 16 0 -1.898800 0.000002 0.506426 18 8 0 -3.116142 -0.000013 -0.200471 19 8 0 -1.406238 0.000038 1.821916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346875 0.000000 3 C 2.468648 1.472705 0.000000 4 C 2.874579 2.526359 1.488030 0.000000 5 C 2.437537 2.831681 2.526359 1.472705 0.000000 6 C 1.457620 2.437537 2.874579 2.468648 1.346874 7 H 1.089362 2.134045 3.470186 3.962490 3.393729 8 H 2.129633 1.090426 2.187644 3.499104 3.921898 9 H 3.441055 3.921898 3.499104 2.187644 1.090426 10 H 2.184279 3.393730 3.962491 3.470185 2.134045 11 C 4.219719 3.785056 2.493288 1.345903 2.438031 12 C 3.673013 2.438031 1.345903 2.493288 3.785056 13 H 4.030763 2.687979 2.135620 3.490241 4.661290 14 H 4.609902 3.455481 2.156066 2.805332 4.250921 15 H 4.940306 4.250921 2.805332 2.156067 3.455481 16 H 4.869519 4.661290 3.490242 2.135620 2.687979 17 S 4.849588 4.060277 2.977537 2.977532 4.060266 18 O 6.090189 5.177020 3.936049 3.936038 5.177001 19 O 4.573990 4.035356 3.385727 3.385738 4.035369 6 7 8 9 10 6 C 0.000000 7 H 2.184279 0.000000 8 H 3.441055 2.492363 0.000000 9 H 2.129633 4.305408 5.011955 0.000000 10 H 1.089362 2.459053 4.305408 2.492363 0.000000 11 C 3.673013 5.306741 4.664797 2.631234 4.569676 12 C 4.219719 4.569676 2.631234 4.664797 5.306741 13 H 4.869519 4.748283 2.417994 5.613850 5.927915 14 H 4.940306 5.565346 3.709834 4.961115 6.024648 15 H 4.609901 6.024648 4.961115 3.709834 5.565345 16 H 4.030763 5.927915 5.613850 2.417993 4.748283 17 S 4.849583 5.796838 4.536564 4.536548 5.796831 18 O 6.090181 7.063738 5.554976 5.554946 7.063726 19 O 4.573996 5.383501 4.513395 4.513416 5.383509 11 12 13 14 15 11 C 0.000000 12 C 2.960310 0.000000 13 H 4.041227 1.081830 0.000000 14 H 2.752992 1.081912 1.795272 0.000000 15 H 1.081912 2.752992 3.782842 2.164784 0.000000 16 H 1.081830 4.041227 5.121478 3.782842 1.795272 17 S 2.801855 2.801862 3.462484 2.673772 2.673771 18 O 3.362620 3.362642 3.932711 2.789547 2.789532 19 O 3.580044 3.580020 4.104576 3.798969 3.798991 16 17 18 19 16 H 0.000000 17 S 3.462470 0.000000 18 O 3.932676 1.407702 0.000000 19 O 4.104610 1.404682 2.648362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831056 0.6602528 0.6332884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7455307769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.742911447298E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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= 56 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 -0.000096307 0.000006888 0.000505925 2 6 0.000269742 0.000006241 -0.000204551 3 6 0.000675485 0.000024915 -0.000976694 4 6 0.000675504 -0.000024955 -0.000976708 5 6 0.000269766 -0.000006250 -0.000204553 6 6 -0.000096300 -0.000006870 0.000505930 7 1 -0.000038401 -0.000001827 0.000092978 8 1 0.000019573 -0.000000040 -0.000015048 9 1 0.000019577 0.000000039 -0.000015048 10 1 -0.000038400 0.000001831 0.000092980 11 6 0.001389157 0.000106932 -0.002328610 12 6 0.001389104 -0.000106996 -0.002328569 13 1 0.000146668 -0.000022700 -0.000297239 14 1 0.000107908 -0.000044583 -0.000153130 15 1 0.000107911 0.000044578 -0.000153132 16 1 0.000146675 0.000022695 -0.000297245 17 16 -0.002875155 0.000000027 0.004054588 18 8 -0.000535512 0.000000067 0.000717048 19 8 -0.001536996 0.000000008 0.001981079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054588 RMS 0.000940502 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 = 0.003156845 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90798 # 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 2.894688 0.728843 0.451661 2 6 0 1.863684 1.415911 -0.076513 3 6 0 0.719611 0.744071 -0.715895 4 6 0 0.719604 -0.744076 -0.715891 5 6 0 1.863669 -1.415923 -0.076502 6 6 0 2.894680 -0.728862 0.451668 7 1 0 3.749945 1.229469 0.903986 8 1 0 1.841172 2.506029 -0.065145 9 1 0 1.841145 -2.506040 -0.065124 10 1 0 3.749931 -1.229494 0.903997 11 6 0 -0.271941 -1.479422 -1.251505 12 6 0 -0.271930 1.479422 -1.251509 13 1 0 -0.289633 2.560184 -1.210290 14 1 0 -1.101577 1.078677 -1.818490 15 1 0 -1.101582 -1.078672 -1.818492 16 1 0 -0.289654 -2.560183 -1.210282 17 16 0 -1.905229 0.000002 0.515705 18 8 0 -3.118695 -0.000013 -0.196960 19 8 0 -1.413755 0.000038 1.831217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346848 0.000000 3 C 2.468680 1.472781 0.000000 4 C 2.874658 2.526513 1.488147 0.000000 5 C 2.437618 2.831835 2.526513 1.472781 0.000000 6 C 1.457705 2.437618 2.874659 2.468680 1.346848 7 H 1.089353 2.134038 3.470238 3.962556 3.393744 8 H 2.129642 1.090409 2.187663 3.499224 3.922033 9 H 3.441147 3.922033 3.499224 2.187663 1.090409 10 H 2.184292 3.393744 3.962557 3.470238 2.134038 11 C 4.219567 3.784766 2.492784 1.345651 2.438339 12 C 3.673095 2.438339 1.345651 2.492784 3.784766 13 H 4.031847 2.689161 2.135712 3.490147 4.661718 14 H 4.609350 3.455573 2.155087 2.802651 4.248557 15 H 4.938713 4.248557 2.802651 2.155087 3.455573 16 H 4.870295 4.661718 3.490147 2.135712 2.689160 17 S 4.855359 4.069426 2.993369 2.993364 4.069415 18 O 6.092020 5.181066 3.944051 3.944040 5.181048 19 O 4.582250 4.047930 3.404793 3.404804 4.047944 6 7 8 9 10 6 C 0.000000 7 H 2.184292 0.000000 8 H 3.441147 2.492435 0.000000 9 H 2.129642 4.305430 5.012069 0.000000 10 H 1.089353 2.458964 4.305430 2.492435 0.000000 11 C 3.673095 5.306581 4.664388 2.631839 4.569914 12 C 4.219568 4.569914 2.631840 4.664387 5.306581 13 H 4.870295 4.749648 2.419632 5.614112 5.928739 14 H 4.938713 5.565239 3.710974 4.958236 6.023016 15 H 4.609350 6.023016 4.958236 3.710973 5.565239 16 H 4.031847 5.928739 5.614112 2.419632 4.749648 17 S 4.855355 5.800288 4.544566 4.544549 5.800281 18 O 6.092012 7.064129 5.558588 5.558558 7.064117 19 O 4.582256 5.388420 4.524459 4.524480 5.388427 11 12 13 14 15 11 C 0.000000 12 C 2.958844 0.000000 13 H 4.039855 1.081692 0.000000 14 H 2.748388 1.081840 1.795557 0.000000 15 H 1.081841 2.748388 3.777624 2.157349 0.000000 16 H 1.081692 4.039855 5.120367 3.777623 1.795557 17 S 2.824775 2.824782 3.484787 2.694042 2.694041 18 O 3.377088 3.377110 3.947789 2.803871 2.803857 19 O 3.604958 3.604933 4.131436 3.818544 3.818565 16 17 18 19 16 H 0.000000 17 S 3.484775 0.000000 18 O 3.947755 1.407264 0.000000 19 O 4.131471 1.404321 2.649589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708612 0.6571809 0.6321093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4367375510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000348 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) = -0.783673781984E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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= 56 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 -0.000115636 0.000007665 0.000497552 2 6 0.000269993 0.000005270 -0.000233200 3 6 0.000661733 0.000019683 -0.000957347 4 6 0.000661751 -0.000019719 -0.000957358 5 6 0.000270014 -0.000005278 -0.000233204 6 6 -0.000115628 -0.000007648 0.000497555 7 1 -0.000040751 -0.000001977 0.000091343 8 1 0.000021456 0.000000033 -0.000021278 9 1 0.000021459 -0.000000034 -0.000021278 10 1 -0.000040750 0.000001981 0.000091344 11 6 0.001241771 0.000121359 -0.002081821 12 6 0.001241726 -0.000121416 -0.002081788 13 1 0.000124988 -0.000021243 -0.000255996 14 1 0.000100214 -0.000041102 -0.000144516 15 1 0.000100217 0.000041097 -0.000144518 16 1 0.000124994 0.000021238 -0.000256000 17 16 -0.002467695 0.000000010 0.003606814 18 8 -0.000502384 0.000000067 0.000737201 19 8 -0.001557469 0.000000014 0.001866496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606814 RMS 0.000851435 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 = 0.002901390 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 = 4.15223 # 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 2.893842 0.728881 0.455152 2 6 0 1.865581 1.415995 -0.078238 3 6 0 0.724238 0.744114 -0.722556 4 6 0 0.724231 -0.744119 -0.722552 5 6 0 1.865566 -1.416008 -0.078227 6 6 0 2.893834 -0.728900 0.455159 7 1 0 3.746842 1.229426 0.911791 8 1 0 1.843058 2.506099 -0.067149 9 1 0 1.843031 -2.506111 -0.067128 10 1 0 3.746828 -1.229451 0.911803 11 6 0 -0.263663 -1.478583 -1.265529 12 6 0 -0.263652 1.478583 -1.265532 13 1 0 -0.279987 2.559449 -1.230308 14 1 0 -1.093713 1.075034 -1.829801 15 1 0 -1.093717 -1.075029 -1.829804 16 1 0 -0.280008 -2.559448 -1.230300 17 16 0 -1.911282 0.000002 0.524759 18 8 0 -3.121306 -0.000012 -0.193051 19 8 0 -1.422040 0.000038 1.840813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.468687 1.472833 0.000000 4 C 2.874705 2.526641 1.488233 0.000000 5 C 2.437702 2.832003 2.526641 1.472832 0.000000 6 C 1.457781 2.437702 2.874706 2.468687 1.346830 7 H 1.089345 2.134036 3.470268 3.962592 3.393767 8 H 2.129660 1.090393 2.187672 3.499321 3.922187 9 H 3.441243 3.922187 3.499321 2.187672 1.090393 10 H 2.184302 3.393767 3.962593 3.470268 2.134036 11 C 4.219417 3.784431 2.492217 1.345435 2.438692 12 C 3.673225 2.438692 1.345435 2.492217 3.784431 13 H 4.032983 2.690393 2.135819 3.489962 4.662075 14 H 4.608843 3.455669 2.154169 2.800043 4.246250 15 H 4.937180 4.246249 2.800043 2.154169 3.455669 16 H 4.871056 4.662075 3.489962 2.135819 2.690393 17 S 4.860589 4.078399 3.009229 3.009224 4.078389 18 O 6.093723 5.185297 3.952506 3.952495 5.185279 19 O 4.591091 4.061545 3.425058 3.425069 4.061559 6 7 8 9 10 6 C 0.000000 7 H 2.184302 0.000000 8 H 3.441243 2.492511 0.000000 9 H 2.129660 4.305464 5.012210 0.000000 10 H 1.089345 2.458877 4.305464 2.492511 0.000000 11 C 3.673225 5.306429 4.663912 2.632516 4.570217 12 C 4.219417 4.570217 2.632516 4.663912 5.306429 13 H 4.871056 4.751095 2.421385 5.614276 5.929557 14 H 4.937181 5.565172 3.712077 4.955409 6.021452 15 H 4.608843 6.021451 4.955409 3.712077 5.565172 16 H 4.032983 5.929557 5.614276 2.421385 4.751095 17 S 4.860584 5.803072 4.552576 4.552559 5.803065 18 O 6.093715 7.064252 5.562495 5.562466 7.064240 19 O 4.591096 5.393684 4.536687 4.536707 5.393692 11 12 13 14 15 11 C 0.000000 12 C 2.957166 0.000000 13 H 4.038218 1.081563 0.000000 14 H 2.743783 1.081782 1.795837 0.000000 15 H 1.081782 2.743783 3.772398 2.150063 0.000000 16 H 1.081563 4.038218 5.118897 3.772397 1.795837 17 S 2.847102 2.847108 3.506016 2.714418 2.714418 18 O 3.391534 3.391555 3.962302 2.818831 2.818818 19 O 3.630085 3.630060 4.157722 3.838857 3.838879 16 17 18 19 16 H 0.000000 17 S 3.506005 0.000000 18 O 3.962269 1.406914 0.000000 19 O 4.157757 1.404050 2.650302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587213 0.6541076 0.6309292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1276761094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.820864650910E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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= 56 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 -0.000130875 0.000008575 0.000482734 2 6 0.000268063 0.000003090 -0.000254097 3 6 0.000639777 0.000015669 -0.000927676 4 6 0.000639792 -0.000015702 -0.000927685 5 6 0.000268083 -0.000003098 -0.000254103 6 6 -0.000130869 -0.000008559 0.000482736 7 1 -0.000042436 -0.000002109 0.000088490 8 1 0.000022988 -0.000000048 -0.000026216 9 1 0.000022991 0.000000048 -0.000026217 10 1 -0.000042435 0.000002112 0.000088490 11 6 0.001114834 0.000119465 -0.001861926 12 6 0.001114794 -0.000119515 -0.001861901 13 1 0.000107950 -0.000018785 -0.000220930 14 1 0.000092590 -0.000036264 -0.000135175 15 1 0.000092592 0.000036259 -0.000135177 16 1 0.000107955 0.000018780 -0.000220934 17 16 -0.002121005 -0.000000003 0.003217228 18 8 -0.000468952 0.000000067 0.000738730 19 8 -0.001555836 0.000000018 0.001753628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217228 RMS 0.000773142 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 = 0.002746042 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 = 4.39649 # 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 2.892835 0.728915 0.458840 2 6 0 1.867609 1.416080 -0.080266 3 6 0 0.729088 0.744146 -0.729585 4 6 0 0.729081 -0.744151 -0.729581 5 6 0 1.867594 -1.416092 -0.080254 6 6 0 2.892827 -0.728934 0.458846 7 1 0 3.743406 1.229386 0.920054 8 1 0 1.845223 2.506177 -0.069734 9 1 0 1.845196 -2.506189 -0.069713 10 1 0 3.743392 -1.229410 0.920065 11 6 0 -0.255516 -1.477720 -1.279251 12 6 0 -0.255506 1.477720 -1.279254 13 1 0 -0.270805 2.558639 -1.249235 14 1 0 -1.085742 1.071587 -1.841312 15 1 0 -1.085746 -1.071582 -1.841314 16 1 0 -0.270825 -2.558638 -1.249227 17 16 0 -1.916984 0.000002 0.533600 18 8 0 -3.123954 -0.000012 -0.188811 19 8 0 -1.431027 0.000038 1.850667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346818 0.000000 3 C 2.468681 1.472869 0.000000 4 C 2.874734 2.526748 1.488297 0.000000 5 C 2.437785 2.832171 2.526748 1.472869 0.000000 6 C 1.457849 2.437785 2.874735 2.468681 1.346818 7 H 1.089339 2.134035 3.470285 3.962612 3.393794 8 H 2.129681 1.090378 2.187674 3.499401 3.922347 9 H 3.441339 3.922347 3.499401 2.187674 1.090378 10 H 2.184310 3.393794 3.962612 3.470285 2.134035 11 C 4.219279 3.784086 2.491639 1.345248 2.439055 12 C 3.673381 2.439055 1.345248 2.491639 3.784086 13 H 4.034108 2.691606 2.135932 3.489732 4.662376 14 H 4.608383 3.455755 2.153314 2.797576 4.244062 15 H 4.935748 4.244062 2.797576 2.153314 3.455755 16 H 4.871780 4.662376 3.489732 2.135932 2.691606 17 S 4.865312 4.087206 3.025075 3.025070 4.087196 18 O 6.095288 5.189683 3.961331 3.961320 5.189666 19 O 4.600459 4.076110 3.446373 3.446384 4.076124 6 7 8 9 10 6 C 0.000000 7 H 2.184310 0.000000 8 H 3.441339 2.492584 0.000000 9 H 2.129681 4.305503 5.012367 0.000000 10 H 1.089339 2.458795 4.305503 2.492584 0.000000 11 C 3.673381 5.306292 4.663419 2.633196 4.570549 12 C 4.219279 4.570549 2.633196 4.663419 5.306293 13 H 4.871780 4.752538 2.423128 5.614376 5.930342 14 H 4.935748 5.565133 3.713098 4.952721 6.019994 15 H 4.608383 6.019993 4.952721 3.713098 5.565133 16 H 4.034108 5.930341 5.614376 2.423128 4.752538 17 S 4.865307 5.805234 4.560606 4.560590 5.805227 18 O 6.095281 7.064109 5.566676 5.566648 7.064098 19 O 4.600465 5.399268 4.549998 4.550019 5.399275 11 12 13 14 15 11 C 0.000000 12 C 2.955441 0.000000 13 H 4.036499 1.081443 0.000000 14 H 2.739371 1.081733 1.796107 0.000000 15 H 1.081733 2.739371 3.767385 2.143169 0.000000 16 H 1.081443 4.036499 5.117277 3.767385 1.796107 17 S 2.868896 2.868902 3.526334 2.734861 2.734861 18 O 3.405969 3.405989 3.976387 2.834324 2.834312 19 O 3.655404 3.655379 4.183532 3.859811 3.859833 16 17 18 19 16 H 0.000000 17 S 3.526322 0.000000 18 O 3.976355 1.406647 0.000000 19 O 4.183568 1.403859 2.650560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466841 0.6510414 0.6297446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8184893117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.854884937377E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-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=9.64D-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=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000141548 0.000009512 0.000461940 2 6 0.000263719 0.000000312 -0.000266711 3 6 0.000612272 0.000012594 -0.000889937 4 6 0.000612284 -0.000012623 -0.000889944 5 6 0.000263738 -0.000000320 -0.000266718 6 6 -0.000141542 -0.000009498 0.000461940 7 1 -0.000043382 -0.000002218 0.000084560 8 1 0.000024028 -0.000000250 -0.000029683 9 1 0.000024031 0.000000249 -0.000029684 10 1 -0.000043381 0.000002220 0.000084560 11 6 0.001005760 0.000108620 -0.001668230 12 6 0.001005726 -0.000108666 -0.001668209 13 1 0.000094505 -0.000015969 -0.000191401 14 1 0.000085365 -0.000030979 -0.000125829 15 1 0.000085367 0.000030975 -0.000125830 16 1 0.000094510 0.000015966 -0.000191404 17 16 -0.001831238 -0.000000016 0.002882708 18 8 -0.000434822 0.000000068 0.000724268 19 8 -0.001535393 0.000000022 0.001643603 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882708 RMS 0.000704519 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 = 0.002712885 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 = 4.64076 # 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 2.891684 0.728945 0.462673 2 6 0 1.869751 1.416160 -0.082562 3 6 0 0.734113 0.744169 -0.736912 4 6 0 0.734107 -0.744175 -0.736909 5 6 0 1.869736 -1.416172 -0.082550 6 6 0 2.891676 -0.728963 0.462679 7 1 0 3.739678 1.229349 0.928667 8 1 0 1.847643 2.506258 -0.072835 9 1 0 1.847616 -2.506270 -0.072814 10 1 0 3.739665 -1.229373 0.928679 11 6 0 -0.247477 -1.476890 -1.292676 12 6 0 -0.247467 1.476889 -1.292679 13 1 0 -0.261970 2.557824 -1.267166 14 1 0 -1.077699 1.068408 -1.852957 15 1 0 -1.077703 -1.068404 -1.852960 16 1 0 -0.261990 -2.557824 -1.267158 17 16 0 -1.922376 0.000002 0.542253 18 8 0 -3.126616 -0.000011 -0.184318 19 8 0 -1.440640 0.000038 1.860741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.468673 1.472895 0.000000 4 C 2.874755 2.526837 1.488344 0.000000 5 C 2.437862 2.832332 2.526837 1.472895 0.000000 6 C 1.457908 2.437862 2.874755 2.468673 1.346808 7 H 1.089334 2.134036 3.470299 3.962625 3.393821 8 H 2.129702 1.090366 2.187670 3.499467 3.922504 9 H 3.441429 3.922504 3.499467 2.187670 1.090366 10 H 2.184317 3.393821 3.962625 3.470299 2.134036 11 C 4.219157 3.783750 2.491083 1.345086 2.439402 12 C 3.673547 2.439402 1.345086 2.491083 3.783750 13 H 4.035180 2.692753 2.136047 3.489490 4.662631 14 H 4.607969 3.455820 2.152522 2.795293 4.242034 15 H 4.934435 4.242034 2.795293 2.152522 3.455820 16 H 4.872455 4.662631 3.489490 2.136047 2.692753 17 S 4.869585 4.095866 3.040885 3.040880 4.095856 18 O 6.096713 5.194187 3.970440 3.970430 5.194170 19 O 4.610307 4.091517 3.468585 3.468597 4.091531 6 7 8 9 10 6 C 0.000000 7 H 2.184317 0.000000 8 H 3.441429 2.492649 0.000000 9 H 2.129702 4.305544 5.012527 0.000000 10 H 1.089334 2.458722 4.305544 2.492649 0.000000 11 C 3.673547 5.306176 4.662939 2.633838 4.570884 12 C 4.219157 4.570884 2.633838 4.662939 5.306176 13 H 4.872455 4.753916 2.424779 5.614435 5.931077 14 H 4.934435 5.565111 3.714010 4.950222 6.018661 15 H 4.607968 6.018661 4.950222 3.714010 5.565110 16 H 4.035180 5.931077 5.614435 2.424779 4.753916 17 S 4.869581 5.806846 4.568664 4.568648 5.806839 18 O 6.096705 7.063714 5.571092 5.571064 7.063703 19 O 4.610313 5.405152 4.564280 4.564301 5.405159 11 12 13 14 15 11 C 0.000000 12 C 2.953779 0.000000 13 H 4.034820 1.081333 0.000000 14 H 2.735274 1.081690 1.796364 0.000000 15 H 1.081690 2.735274 3.762725 2.136811 0.000000 16 H 1.081333 4.034820 5.115648 3.762725 1.796364 17 S 2.890235 2.890241 3.545899 2.755360 2.755360 18 O 3.420390 3.420409 3.990147 2.850252 2.850241 19 O 3.680895 3.680870 4.208958 3.881327 3.881349 16 17 18 19 16 H 0.000000 17 S 3.545888 0.000000 18 O 3.990117 1.406450 0.000000 19 O 4.208994 1.403737 2.650431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347529 0.6479876 0.6285523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5093950894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.886086040538E-02 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=2.52D-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= 56 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 -0.000147575 0.000010389 0.000436089 2 6 0.000256963 -0.000002560 -0.000271381 3 6 0.000581375 0.000010264 -0.000846354 4 6 0.000581386 -0.000010291 -0.000846362 5 6 0.000256982 0.000002553 -0.000271389 6 6 -0.000147568 -0.000010375 0.000436087 7 1 -0.000043568 -0.000002301 0.000079755 8 1 0.000024516 -0.000000520 -0.000031682 9 1 0.000024519 0.000000520 -0.000031682 10 1 -0.000043567 0.000002304 0.000079756 11 6 0.000912059 0.000094089 -0.001499084 12 6 0.000912029 -0.000094130 -0.001499066 13 1 0.000083781 -0.000013220 -0.000166713 14 1 0.000078749 -0.000025872 -0.000116932 15 1 0.000078751 0.000025868 -0.000116933 16 1 0.000083785 0.000013217 -0.000166716 17 16 -0.001593006 -0.000000026 0.002598405 18 8 -0.000399930 0.000000068 0.000696722 19 8 -0.001499683 0.000000025 0.001537480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598405 RMS 0.000644363 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 = 0.002804552 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 = 4.88504 # 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 2.890415 0.728971 0.466595 2 6 0 1.871987 1.416232 -0.085081 3 6 0 0.739275 0.744187 -0.744471 4 6 0 0.739268 -0.744193 -0.744467 5 6 0 1.871972 -1.416245 -0.085069 6 6 0 2.890407 -0.728989 0.466601 7 1 0 3.735712 1.229316 0.937516 8 1 0 1.850280 2.506336 -0.076360 9 1 0 1.850254 -2.506348 -0.076340 10 1 0 3.735699 -1.229340 0.937528 11 6 0 -0.239523 -1.476122 -1.305822 12 6 0 -0.239514 1.476122 -1.305825 13 1 0 -0.253392 2.557048 -1.284211 14 1 0 -1.069595 1.065528 -1.864706 15 1 0 -1.069599 -1.065524 -1.864709 16 1 0 -0.253411 -2.557049 -1.284203 17 16 0 -1.927507 0.000001 0.550756 18 8 0 -3.129262 -0.000011 -0.179655 19 8 0 -1.450800 0.000039 1.871002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346800 0.000000 3 C 2.468667 1.472915 0.000000 4 C 2.874772 2.526911 1.488381 0.000000 5 C 2.437931 2.832477 2.526911 1.472915 0.000000 6 C 1.457960 2.437931 2.874772 2.468667 1.346800 7 H 1.089330 2.134037 3.470313 3.962636 3.393847 8 H 2.129720 1.090355 2.187664 3.499522 3.922650 9 H 3.441511 3.922650 3.499522 2.187664 1.090355 10 H 2.184322 3.393847 3.962636 3.470312 2.134037 11 C 4.219053 3.783438 2.490569 1.344943 2.439721 12 C 3.673711 2.439721 1.344943 2.490569 3.783438 13 H 4.036175 2.693809 2.136158 3.489254 4.662850 14 H 4.607593 3.455860 2.151789 2.793209 4.240180 15 H 4.933244 4.240180 2.793209 2.151789 3.455860 16 H 4.873075 4.662850 3.489254 2.136158 2.693809 17 S 4.873484 4.104407 3.056657 3.056652 4.104397 18 O 6.097997 5.198768 3.979752 3.979743 5.198751 19 O 4.620590 4.107649 3.491545 3.491556 4.107663 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441511 2.492705 0.000000 9 H 2.129720 4.305583 5.012684 0.000000 10 H 1.089330 2.458656 4.305583 2.492705 0.000000 11 C 3.673711 5.306078 4.662492 2.634419 4.571204 12 C 4.219053 4.571205 2.634419 4.662492 5.306078 13 H 4.873075 4.755197 2.426296 5.614469 5.931754 14 H 4.933245 5.565093 3.714806 4.947936 6.017457 15 H 4.607593 6.017456 4.947936 3.714806 5.565092 16 H 4.036175 5.931754 5.614469 2.426296 4.755196 17 S 4.873480 5.807999 4.576753 4.576736 5.807992 18 O 6.097989 7.063087 5.575687 5.575660 7.063076 19 O 4.620596 5.411325 4.579397 4.579419 5.411332 11 12 13 14 15 11 C 0.000000 12 C 2.952244 0.000000 13 H 4.033253 1.081232 0.000000 14 H 2.731549 1.081652 1.796607 0.000000 15 H 1.081652 2.731549 3.758485 2.131053 0.000000 16 H 1.081232 4.033253 5.114097 3.758484 1.796607 17 S 2.911205 2.911210 3.564864 2.775936 2.775936 18 O 3.434785 3.434803 4.003652 2.866531 2.866520 19 O 3.706542 3.706517 4.234082 3.903345 3.903367 16 17 18 19 16 H 0.000000 17 S 3.564853 0.000000 18 O 4.003622 1.406313 0.000000 19 O 4.234118 1.403673 2.649987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229330 0.6449485 0.6273497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2006232232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000316 0.000000 -0.000513 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) = -0.914772450432E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-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=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000149203 0.000011108 0.000406402 2 6 0.000247990 -0.000005186 -0.000269134 3 6 0.000548763 0.000008528 -0.000798997 4 6 0.000548774 -0.000008552 -0.000799003 5 6 0.000248007 0.000005179 -0.000269142 6 6 -0.000149197 -0.000011096 0.000406400 7 1 -0.000043030 -0.000002356 0.000074321 8 1 0.000024462 -0.000000810 -0.000032356 9 1 0.000024464 0.000000809 -0.000032357 10 1 -0.000043030 0.000002358 0.000074321 11 6 0.000831471 0.000079133 -0.001352219 12 6 0.000831445 -0.000079171 -0.001352204 13 1 0.000075106 -0.000010766 -0.000146170 14 1 0.000072838 -0.000021293 -0.000108730 15 1 0.000072840 0.000021289 -0.000108730 16 1 0.000075109 0.000010763 -0.000146173 17 16 -0.001399977 -0.000000034 0.002358451 18 8 -0.000364535 0.000000068 0.000659094 19 8 -0.001452296 0.000000028 0.001436225 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358451 RMS 0.000591508 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 = 0.002996606 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12933 # 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 2.889056 0.728994 0.470550 2 6 0 1.874296 1.416297 -0.087774 3 6 0 0.744538 0.744201 -0.752197 4 6 0 0.744531 -0.744207 -0.752194 5 6 0 1.874282 -1.416309 -0.087763 6 6 0 2.889048 -0.729012 0.470557 7 1 0 3.731566 1.229288 0.946486 8 1 0 1.853090 2.506409 -0.080207 9 1 0 1.853065 -2.506421 -0.080187 10 1 0 3.731553 -1.229311 0.946498 11 6 0 -0.231631 -1.475433 -1.318719 12 6 0 -0.231621 1.475432 -1.318722 13 1 0 -0.244996 2.556334 -1.300489 14 1 0 -1.061429 1.062948 -1.876551 15 1 0 -1.061433 -1.062944 -1.876553 16 1 0 -0.245015 -2.556335 -1.300482 17 16 0 -1.932436 0.000001 0.559150 18 8 0 -3.131865 -0.000010 -0.174903 19 8 0 -1.461431 0.000039 1.881421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346792 0.000000 3 C 2.468664 1.472931 0.000000 4 C 2.874789 2.526974 1.488408 0.000000 5 C 2.437992 2.832606 2.526974 1.472931 0.000000 6 C 1.458006 2.437992 2.874789 2.468664 1.346792 7 H 1.089326 2.134038 3.470328 3.962647 3.393871 8 H 2.129733 1.090345 2.187656 3.499568 3.922783 9 H 3.441584 3.922783 3.499568 2.187656 1.090345 10 H 2.184327 3.393871 3.962647 3.470327 2.134038 11 C 4.218965 3.783154 2.490105 1.344818 2.440004 12 C 3.673866 2.440004 1.344818 2.490105 3.783154 13 H 4.037083 2.694766 2.136265 3.489035 4.663040 14 H 4.607248 3.455873 2.151112 2.791322 4.238499 15 H 4.932170 4.238499 2.791322 2.151112 3.455873 16 H 4.873637 4.663040 3.489035 2.136265 2.694766 17 S 4.877096 4.112859 3.072401 3.072397 4.112849 18 O 6.099143 5.203380 3.989187 3.989178 5.203365 19 O 4.631271 4.124390 3.515113 3.515124 4.124404 6 7 8 9 10 6 C 0.000000 7 H 2.184327 0.000000 8 H 3.441584 2.492751 0.000000 9 H 2.129733 4.305618 5.012830 0.000000 10 H 1.089326 2.458598 4.305618 2.492751 0.000000 11 C 3.673866 5.305996 4.662085 2.634930 4.571499 12 C 4.218965 4.571500 2.634930 4.662085 5.305996 13 H 4.873637 4.756364 2.427663 5.614489 5.932369 14 H 4.932170 5.565070 3.715488 4.945866 6.016371 15 H 4.607248 6.016371 4.945866 3.715488 5.565070 16 H 4.037083 5.932368 5.614490 2.427663 4.756364 17 S 4.877091 5.808794 4.584874 4.584857 5.808787 18 O 6.099136 7.062250 5.580402 5.580375 7.062239 19 O 4.631277 5.417783 4.595207 4.595229 5.417791 11 12 13 14 15 11 C 0.000000 12 C 2.950864 0.000000 13 H 4.031830 1.081139 0.000000 14 H 2.728207 1.081617 1.796834 0.000000 15 H 1.081617 2.728207 3.754677 2.125892 0.000000 16 H 1.081139 4.031830 5.112669 3.754676 1.796834 17 S 2.931900 2.931905 3.583371 2.796631 2.796632 18 O 3.449137 3.449154 4.016946 2.883087 2.883077 19 O 3.732335 3.732309 4.258980 3.925828 3.925851 16 17 18 19 16 H 0.000000 17 S 3.583361 0.000000 18 O 4.016918 1.406223 0.000000 19 O 4.259017 1.403654 2.649305 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112299 0.6419238 0.6261341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8923661560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.941207868846E-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= 56 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=8.18D-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 -0.000146948 0.000011600 0.000374240 2 6 0.000237170 -0.000007372 -0.000261393 3 6 0.000515680 0.000007267 -0.000749724 4 6 0.000515690 -0.000007290 -0.000749731 5 6 0.000237186 0.000007365 -0.000261402 6 6 -0.000146942 -0.000011589 0.000374236 7 1 -0.000041853 -0.000002380 0.000068511 8 1 0.000023925 -0.000001074 -0.000031943 9 1 0.000023928 0.000001074 -0.000031944 10 1 -0.000041852 0.000002382 0.000068511 11 6 0.000762022 0.000065467 -0.001225061 12 6 0.000761997 -0.000065502 -0.001225047 13 1 0.000067988 -0.000008697 -0.000129107 14 1 0.000067647 -0.000017379 -0.000101315 15 1 0.000067649 0.000017376 -0.000101316 16 1 0.000067991 0.000008694 -0.000129109 17 16 -0.001245415 -0.000000041 0.002156561 18 8 -0.000329117 0.000000067 0.000614379 19 8 -0.001396746 0.000000031 0.001340655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156561 RMS 0.000544918 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 = 0.003247829 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 = 5.37362 # 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 2.887639 0.729013 0.474486 2 6 0 1.876659 1.416352 -0.090593 3 6 0 0.749874 0.744212 -0.760033 4 6 0 0.749868 -0.744218 -0.760030 5 6 0 1.876645 -1.416365 -0.090582 6 6 0 2.887631 -0.729032 0.474493 7 1 0 3.727300 1.229262 0.955469 8 1 0 1.856026 2.506475 -0.084271 9 1 0 1.856000 -2.506488 -0.084251 10 1 0 3.727286 -1.229285 0.955481 11 6 0 -0.223777 -1.474822 -1.331403 12 6 0 -0.223767 1.474821 -1.331405 13 1 0 -0.236724 2.555689 -1.316119 14 1 0 -1.053186 1.060648 -1.888497 15 1 0 -1.053190 -1.060645 -1.888500 16 1 0 -0.236742 -2.555690 -1.316112 17 16 0 -1.937219 0.000001 0.567480 18 8 0 -3.134396 -0.000010 -0.170138 19 8 0 -1.472463 0.000039 1.891974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468665 1.472945 0.000000 4 C 2.874805 2.527027 1.488430 0.000000 5 C 2.438044 2.832717 2.527027 1.472945 0.000000 6 C 1.458045 2.438044 2.874805 2.468665 1.346785 7 H 1.089323 2.134038 3.470344 3.962658 3.393890 8 H 2.129743 1.090337 2.187647 3.499606 3.922899 9 H 3.441647 3.922899 3.499606 2.187647 1.090337 10 H 2.184330 3.393890 3.962658 3.470344 2.134038 11 C 4.218890 3.782899 2.489693 1.344706 2.440251 12 C 3.674006 2.440251 1.344706 2.489693 3.782899 13 H 4.037902 2.695624 2.136366 3.488838 4.663205 14 H 4.606926 3.455861 2.150486 2.789621 4.236980 15 H 4.931198 4.236980 2.789621 2.150486 3.455861 16 H 4.874144 4.663205 3.488838 2.136366 2.695624 17 S 4.880508 4.121259 3.088140 3.088136 4.121249 18 O 6.100157 5.207983 3.998675 3.998666 5.207967 19 O 4.642323 4.141634 3.539169 3.539181 4.141648 6 7 8 9 10 6 C 0.000000 7 H 2.184330 0.000000 8 H 3.441647 2.492789 0.000000 9 H 2.129743 4.305648 5.012963 0.000000 10 H 1.089323 2.458548 4.305648 2.492789 0.000000 11 C 3.674006 5.305927 4.661721 2.635373 4.571764 12 C 4.218890 4.571764 2.635373 4.661721 5.305927 13 H 4.874144 4.757416 2.428883 5.614502 5.932923 14 H 4.931198 5.565035 3.716068 4.943999 6.015390 15 H 4.606926 6.015390 4.943999 3.716068 5.565035 16 H 4.037902 5.932923 5.614502 2.428883 4.757416 17 S 4.880503 5.809337 4.593027 4.593011 5.809330 18 O 6.100150 7.061230 5.585173 5.585147 7.061220 19 O 4.642329 5.424534 4.611573 4.611595 5.424541 11 12 13 14 15 11 C 0.000000 12 C 2.949643 0.000000 13 H 4.030561 1.081054 0.000000 14 H 2.725231 1.081585 1.797046 0.000000 15 H 1.081585 2.725231 3.751281 2.121293 0.000000 16 H 1.081054 4.030561 5.111380 3.751281 1.797046 17 S 2.952413 2.952418 3.601551 2.817501 2.817502 18 O 3.463425 3.463442 4.030059 2.899861 2.899852 19 O 3.758270 3.758244 4.283721 3.948753 3.948776 16 17 18 19 16 H 0.000000 17 S 3.601541 0.000000 18 O 4.030032 1.406169 0.000000 19 O 4.283757 1.403668 2.648458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996481 0.6389117 0.6249027 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5847573111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.965622947729E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-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= 56 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 -0.000141510 0.000011834 0.000340955 2 6 0.000225011 -0.000009049 -0.000249744 3 6 0.000483045 0.000006385 -0.000700152 4 6 0.000483056 -0.000006406 -0.000700162 5 6 0.000225024 0.000009043 -0.000249748 6 6 -0.000141503 -0.000011826 0.000340949 7 1 -0.000040150 -0.000002372 0.000062564 8 1 0.000023002 -0.000001285 -0.000030713 9 1 0.000023003 0.000001284 -0.000030714 10 1 -0.000040149 0.000002373 0.000062563 11 6 0.000702010 0.000053771 -0.001114984 12 6 0.000701991 -0.000053801 -0.001114978 13 1 0.000062072 -0.000007013 -0.000114914 14 1 0.000063134 -0.000014130 -0.000094682 15 1 0.000063136 0.000014128 -0.000094684 16 1 0.000062073 0.000007011 -0.000114915 17 16 -0.001122646 -0.000000026 0.001986540 18 8 -0.000294273 0.000000050 0.000565435 19 8 -0.001336326 0.000000030 0.001251383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986540 RMS 0.000503726 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 = 0.003516628 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61791 # 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 2.886193 0.729031 0.478355 2 6 0 1.879057 1.416399 -0.093493 3 6 0 0.755262 0.744220 -0.767930 4 6 0 0.755256 -0.744226 -0.767926 5 6 0 1.879043 -1.416412 -0.093482 6 6 0 2.886185 -0.729049 0.478361 7 1 0 3.722971 1.229240 0.964369 8 1 0 1.859040 2.506533 -0.088455 9 1 0 1.859015 -2.506546 -0.088435 10 1 0 3.722958 -1.229263 0.964380 11 6 0 -0.215940 -1.474288 -1.343907 12 6 0 -0.215931 1.474286 -1.343909 13 1 0 -0.228529 2.555113 -1.331208 14 1 0 -1.044849 1.058603 -1.900562 15 1 0 -1.044852 -1.058601 -1.900565 16 1 0 -0.228547 -2.555115 -1.331202 17 16 0 -1.941913 0.000001 0.575787 18 8 0 -3.136832 -0.000010 -0.165428 19 8 0 -1.483835 0.000039 1.902644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346777 0.000000 3 C 2.468668 1.472958 0.000000 4 C 2.874821 2.527072 1.488446 0.000000 5 C 2.438088 2.832811 2.527072 1.472958 0.000000 6 C 1.458080 2.438088 2.874821 2.468668 1.346777 7 H 1.089319 2.134038 3.470360 3.962670 3.393906 8 H 2.129749 1.090330 2.187639 3.499637 3.923000 9 H 3.441701 3.922999 3.499637 2.187639 1.090330 10 H 2.184333 3.393906 3.962670 3.470360 2.134039 11 C 4.218824 3.782673 2.489328 1.344605 2.440464 12 C 3.674129 2.440464 1.344605 2.489328 3.782673 13 H 4.038637 2.696392 2.136461 3.488662 4.663351 14 H 4.606621 3.455827 2.149905 2.788088 4.235608 15 H 4.930315 4.235608 2.788088 2.149905 3.455827 16 H 4.874599 4.663351 3.488662 2.136461 2.696392 17 S 4.883808 4.129640 3.103898 3.103894 4.129630 18 O 6.101048 5.212535 4.008151 4.008143 5.212520 19 O 4.653726 4.159288 3.563610 3.563622 4.159302 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441701 2.492821 0.000000 9 H 2.129749 4.305674 5.013079 0.000000 10 H 1.089319 2.458503 4.305674 2.492821 0.000000 11 C 3.674129 5.305866 4.661399 2.635755 4.571995 12 C 4.218824 4.571995 2.635755 4.661399 5.305866 13 H 4.874599 4.758358 2.429967 5.614510 5.933421 14 H 4.930315 5.564985 3.716558 4.942319 6.014500 15 H 4.606620 6.014499 4.942319 3.716558 5.564984 16 H 4.038637 5.933421 5.614510 2.429968 4.758358 17 S 4.883803 5.809727 4.601213 4.601197 5.809720 18 O 6.101041 7.060056 5.589939 5.589914 7.060046 19 O 4.653732 5.431585 4.628369 4.628392 5.431594 11 12 13 14 15 11 C 0.000000 12 C 2.948574 0.000000 13 H 4.029441 1.080975 0.000000 14 H 2.722589 1.081555 1.797244 0.000000 15 H 1.081555 2.722589 3.748264 2.117204 0.000000 16 H 1.080975 4.029441 5.110228 3.748263 1.797244 17 S 2.972832 2.972837 3.619518 2.838603 2.838604 18 O 3.477631 3.477647 4.043009 2.916804 2.916795 19 O 3.784348 3.784321 4.308363 3.972108 3.972131 16 17 18 19 16 H 0.000000 17 S 3.619509 0.000000 18 O 4.042983 1.406140 0.000000 19 O 4.308401 1.403704 2.647512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881917 0.6359093 0.6236527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2778760217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000314 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) = -0.988222785026E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 56 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 -0.000133627 0.000011789 0.000307734 2 6 0.000212012 -0.000010227 -0.000235631 3 6 0.000451570 0.000005778 -0.000651655 4 6 0.000451576 -0.000005796 -0.000651657 5 6 0.000212026 0.000010221 -0.000235639 6 6 -0.000133623 -0.000011782 0.000307732 7 1 -0.000038059 -0.000002334 0.000056694 8 1 0.000021810 -0.000001427 -0.000028944 9 1 0.000021812 0.000001426 -0.000028945 10 1 -0.000038059 0.000002336 0.000056694 11 6 0.000649970 0.000044124 -0.001019515 12 6 0.000649952 -0.000044151 -0.001019505 13 1 0.000057100 -0.000005671 -0.000103065 14 1 0.000059235 -0.000011477 -0.000088778 15 1 0.000059235 0.000011474 -0.000088778 16 1 0.000057104 0.000005668 -0.000103067 17 16 -0.001025394 -0.000000035 0.001842633 18 8 -0.000260666 0.000000051 0.000514852 19 8 -0.001273975 0.000000034 0.001168839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842633 RMS 0.000467227 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 = 0.003770509 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 = 5.86221 # 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 2.884748 0.729046 0.482116 2 6 0 1.881474 1.416439 -0.096435 3 6 0 0.760682 0.744225 -0.775844 4 6 0 0.760676 -0.744232 -0.775841 5 6 0 1.881460 -1.416451 -0.096424 6 6 0 2.884740 -0.729065 0.482122 7 1 0 3.718633 1.229220 0.973104 8 1 0 1.862093 2.506583 -0.092677 9 1 0 1.862068 -2.506596 -0.092657 10 1 0 3.718620 -1.229243 0.973116 11 6 0 -0.208102 -1.473822 -1.356261 12 6 0 -0.208094 1.473820 -1.356264 13 1 0 -0.220376 2.554603 -1.345849 14 1 0 -1.036399 1.056784 -1.912761 15 1 0 -1.036403 -1.056782 -1.912764 16 1 0 -0.220393 -2.554605 -1.345842 17 16 0 -1.946564 0.000001 0.584107 18 8 0 -3.139151 -0.000009 -0.160830 19 8 0 -1.495497 0.000040 1.913415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346769 0.000000 3 C 2.468674 1.472970 0.000000 4 C 2.874837 2.527109 1.488458 0.000000 5 C 2.438126 2.832890 2.527109 1.472970 0.000000 6 C 1.458111 2.438126 2.874837 2.468674 1.346769 7 H 1.089315 2.134038 3.470377 3.962680 3.393917 8 H 2.129752 1.090323 2.187631 3.499662 3.923084 9 H 3.441746 3.923084 3.499662 2.187631 1.090323 10 H 2.184335 3.393917 3.962680 3.470377 2.134038 11 C 4.218766 3.782472 2.489008 1.344515 2.440646 12 C 3.674234 2.440646 1.344515 2.489008 3.782472 13 H 4.039295 2.697077 2.136550 3.488508 4.663480 14 H 4.606326 3.455774 2.149366 2.786706 4.234368 15 H 4.929509 4.234368 2.786706 2.149366 3.455774 16 H 4.875007 4.663480 3.488508 2.136550 2.697077 17 S 4.887073 4.138032 3.119698 3.119694 4.138022 18 O 6.101824 5.217005 4.017564 4.017556 5.216990 19 O 4.665470 4.177274 3.588352 3.588364 4.177288 6 7 8 9 10 6 C 0.000000 7 H 2.184335 0.000000 8 H 3.441746 2.492847 0.000000 9 H 2.129752 4.305694 5.013179 0.000000 10 H 1.089315 2.458463 4.305694 2.492847 0.000000 11 C 3.674234 5.305811 4.661114 2.636081 4.572195 12 C 4.218766 4.572195 2.636081 4.661114 5.305811 13 H 4.875007 4.759199 2.430930 5.614516 5.933866 14 H 4.929509 5.564916 3.716972 4.940807 6.013685 15 H 4.606326 6.013685 4.940806 3.716972 5.564915 16 H 4.039295 5.933866 5.614516 2.430930 4.759199 17 S 4.887069 5.810057 4.609432 4.609416 5.810050 18 O 6.101817 7.058754 5.594649 5.594624 7.058744 19 O 4.665477 5.438954 4.645490 4.645513 5.438962 11 12 13 14 15 11 C 0.000000 12 C 2.947642 0.000000 13 H 4.028457 1.080903 0.000000 14 H 2.720246 1.081526 1.797427 0.000000 15 H 1.081526 2.720246 3.745583 2.113567 0.000000 16 H 1.080903 4.028457 5.109207 3.745583 1.797427 17 S 2.993231 2.993236 3.637368 2.859990 2.859991 18 O 3.491737 3.491752 4.055806 2.933878 2.933870 19 O 3.810569 3.810542 4.332958 3.995886 3.995909 16 17 18 19 16 H 0.000000 17 S 3.637359 0.000000 18 O 4.055781 1.406127 0.000000 19 O 4.332996 1.403753 2.646524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768647 0.6329135 0.6223813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9717660111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.100919290118E-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=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000124092 0.000011519 0.000275592 2 6 0.000198765 -0.000010960 -0.000220359 3 6 0.000421735 0.000005396 -0.000605307 4 6 0.000421742 -0.000005415 -0.000605309 5 6 0.000198779 0.000010955 -0.000220369 6 6 -0.000124086 -0.000011511 0.000275590 7 1 -0.000035716 -0.000002270 0.000051068 8 1 0.000020444 -0.000001502 -0.000026867 9 1 0.000020447 0.000001502 -0.000026870 10 1 -0.000035715 0.000002272 0.000051067 11 6 0.000604685 0.000036335 -0.000936447 12 6 0.000604665 -0.000036363 -0.000936434 13 1 0.000052878 -0.000004609 -0.000093105 14 1 0.000055867 -0.000009326 -0.000083509 15 1 0.000055868 0.000009323 -0.000083509 16 1 0.000052881 0.000004607 -0.000093107 17 16 -0.000948125 -0.000000054 0.001719850 18 8 -0.000228814 0.000000064 0.000464892 19 8 -0.001212207 0.000000038 0.001093132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719850 RMS 0.000434858 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 = 0.003991867 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 = 6.10651 # 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 2.883328 0.729060 0.485737 2 6 0 1.883898 1.416471 -0.099390 3 6 0 0.766120 0.744230 -0.783745 4 6 0 0.766114 -0.744237 -0.783741 5 6 0 1.883884 -1.416484 -0.099379 6 6 0 2.883320 -0.729078 0.485743 7 1 0 3.714331 1.229202 0.981610 8 1 0 1.865151 2.506624 -0.096870 9 1 0 1.865126 -2.506637 -0.096850 10 1 0 3.714318 -1.229225 0.981622 11 6 0 -0.200251 -1.473418 -1.368492 12 6 0 -0.200242 1.473416 -1.368494 13 1 0 -0.212236 2.554152 -1.360115 14 1 0 -1.027822 1.055166 -1.925107 15 1 0 -1.027826 -1.055164 -1.925110 16 1 0 -0.212253 -2.554154 -1.360109 17 16 0 -1.951214 0.000000 0.592467 18 8 0 -3.141338 -0.000008 -0.156389 19 8 0 -1.507413 0.000040 1.924276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.468681 1.472983 0.000000 4 C 2.874852 2.527140 1.488467 0.000000 5 C 2.438157 2.832955 2.527140 1.472982 0.000000 6 C 1.458139 2.438157 2.874852 2.468681 1.346762 7 H 1.089311 2.134038 3.470393 3.962690 3.393925 8 H 2.129753 1.090317 2.187624 3.499682 3.923153 9 H 3.441784 3.923153 3.499682 2.187624 1.090317 10 H 2.184336 3.393925 3.962690 3.470393 2.134038 11 C 4.218712 3.782295 2.488727 1.344433 2.440800 12 C 3.674322 2.440800 1.344433 2.488727 3.782295 13 H 4.039882 2.697688 2.136633 3.488372 4.663595 14 H 4.606041 3.455705 2.148864 2.785458 4.233246 15 H 4.928769 4.233246 2.785458 2.148864 3.455705 16 H 4.875373 4.663595 3.488372 2.136633 2.697688 17 S 4.890370 4.146461 3.135560 3.135556 4.146451 18 O 6.102497 5.221366 4.026871 4.026864 5.221351 19 O 4.677549 4.195531 3.613328 3.613340 4.195547 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441784 2.492869 0.000000 9 H 2.129753 4.305709 5.013261 0.000000 10 H 1.089311 2.458427 4.305709 2.492869 0.000000 11 C 3.674322 5.305760 4.660863 2.636360 4.572364 12 C 4.218712 4.572364 2.636360 4.660863 5.305760 13 H 4.875373 4.759947 2.431786 5.614521 5.934264 14 H 4.928769 5.564828 3.717321 4.939445 6.012937 15 H 4.606041 6.012937 4.939444 3.717321 5.564828 16 H 4.039882 5.934264 5.614521 2.431786 4.759947 17 S 4.890365 5.810402 4.617682 4.617666 5.810395 18 O 6.102490 7.057351 5.599257 5.599233 7.057341 19 O 4.677556 5.446657 4.662851 4.662874 5.446665 11 12 13 14 15 11 C 0.000000 12 C 2.946834 0.000000 13 H 4.027596 1.080835 0.000000 14 H 2.718167 1.081499 1.797597 0.000000 15 H 1.081499 2.718167 3.743203 2.110330 0.000000 16 H 1.080835 4.027596 5.108305 3.743203 1.797597 17 S 3.013668 3.013673 3.655176 2.881702 2.881704 18 O 3.505728 3.505742 4.068456 2.951052 2.951045 19 O 3.836935 3.836908 4.357544 4.020081 4.020104 16 17 18 19 16 H 0.000000 17 S 3.655167 0.000000 18 O 4.068433 1.406123 0.000000 19 O 4.357583 1.403807 2.645539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656719 0.6299215 0.6210860 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6664610189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.102870322029E-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= 56 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 -0.000113636 0.000011067 0.000245337 2 6 0.000185767 -0.000011329 -0.000205022 3 6 0.000393903 0.000005179 -0.000561842 4 6 0.000393911 -0.000005196 -0.000561848 5 6 0.000185782 0.000011324 -0.000205032 6 6 -0.000113630 -0.000011059 0.000245332 7 1 -0.000033241 -0.000002188 0.000045802 8 1 0.000019011 -0.000001517 -0.000024683 9 1 0.000019013 0.000001517 -0.000024684 10 1 -0.000033240 0.000002189 0.000045801 11 6 0.000565121 0.000030127 -0.000863917 12 6 0.000565101 -0.000030153 -0.000863905 13 1 0.000049254 -0.000003771 -0.000084664 14 1 0.000052948 -0.000007583 -0.000078779 15 1 0.000052950 0.000007580 -0.000078780 16 1 0.000049257 0.000003769 -0.000084665 17 16 -0.000886065 -0.000000062 0.001613952 18 8 -0.000199232 0.000000065 0.000417327 19 8 -0.001152975 0.000000041 0.001024269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613952 RMS 0.000406153 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 = 0.004165881 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 = 6.35081 # 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 2.881955 0.729072 0.489194 2 6 0 1.886320 1.416497 -0.102334 3 6 0 0.771564 0.744232 -0.791604 4 6 0 0.771559 -0.744240 -0.791601 5 6 0 1.886306 -1.416510 -0.102324 6 6 0 2.881947 -0.729090 0.489200 7 1 0 3.710103 1.229186 0.989839 8 1 0 1.868187 2.506657 -0.100986 9 1 0 1.868162 -2.506670 -0.100966 10 1 0 3.710090 -1.229208 0.989851 11 6 0 -0.192375 -1.473069 -1.380614 12 6 0 -0.192367 1.473066 -1.380616 13 1 0 -0.204091 2.553754 -1.374063 14 1 0 -1.019108 1.053725 -1.937606 15 1 0 -1.019111 -1.053724 -1.937609 16 1 0 -0.204108 -2.553757 -1.374057 17 16 0 -1.955892 0.000000 0.600888 18 8 0 -3.143384 -0.000008 -0.152133 19 8 0 -1.519554 0.000041 1.935217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346754 0.000000 3 C 2.468688 1.472994 0.000000 4 C 2.874866 2.527165 1.488472 0.000000 5 C 2.438182 2.833007 2.527165 1.472994 0.000000 6 C 1.458163 2.438182 2.874866 2.468688 1.346754 7 H 1.089307 2.134037 3.470408 3.962699 3.393930 8 H 2.129753 1.090312 2.187619 3.499696 3.923209 9 H 3.441815 3.923209 3.499696 2.187619 1.090312 10 H 2.184337 3.393930 3.962699 3.470408 2.134037 11 C 4.218663 3.782137 2.488481 1.344358 2.440931 12 C 3.674394 2.440931 1.344358 2.488481 3.782137 13 H 4.040405 2.698234 2.136710 3.488254 4.663698 14 H 4.605763 3.455624 2.148398 2.784330 4.232228 15 H 4.928088 4.232228 2.784330 2.148398 3.455624 16 H 4.875700 4.663698 3.488254 2.136710 2.698234 17 S 4.893749 4.154946 3.151497 3.151493 4.154936 18 O 6.103078 5.225599 4.036042 4.036035 5.225585 19 O 4.689963 4.214017 3.638489 3.638501 4.214033 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441815 2.492888 0.000000 9 H 2.129752 4.305720 5.013327 0.000000 10 H 1.089307 2.458394 4.305720 2.492888 0.000000 11 C 3.674394 5.305711 4.660642 2.636597 4.572506 12 C 4.218663 4.572506 2.636597 4.660642 5.305711 13 H 4.875700 4.760613 2.432546 5.614526 5.934619 14 H 4.928088 5.564725 3.717615 4.938217 6.012246 15 H 4.605763 6.012246 4.938217 3.717615 5.564725 16 H 4.040405 5.934620 5.614526 2.432546 4.760613 17 S 4.893744 5.810824 4.625963 4.625947 5.810817 18 O 6.103072 7.055870 5.603733 5.603710 7.055860 19 O 4.689969 5.454709 4.680389 4.680413 5.454718 11 12 13 14 15 11 C 0.000000 12 C 2.946135 0.000000 13 H 4.026845 1.080771 0.000000 14 H 2.716323 1.081474 1.797755 0.000000 15 H 1.081474 2.716323 3.741088 2.107448 0.000000 16 H 1.080771 4.026845 5.107511 3.741087 1.797755 17 S 3.034184 3.034189 3.672995 2.903765 2.903766 18 O 3.519592 3.519605 4.080962 2.968301 2.968295 19 O 3.863443 3.863416 4.382149 4.044683 4.044706 16 17 18 19 16 H 0.000000 17 S 3.672986 0.000000 18 O 4.080940 1.406121 0.000000 19 O 4.382188 1.403861 2.644590 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546195 0.6269311 0.6197642 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3620015438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.104691019151E-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= 56 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 -0.000102851 0.000010486 0.000217444 2 6 0.000173393 -0.000011415 -0.000190297 3 6 0.000368318 0.000005073 -0.000521820 4 6 0.000368326 -0.000005090 -0.000521826 5 6 0.000173408 0.000011410 -0.000190307 6 6 -0.000102845 -0.000010479 0.000217439 7 1 -0.000030752 -0.000002090 0.000040986 8 1 0.000017591 -0.000001488 -0.000022535 9 1 0.000017593 0.000001488 -0.000022536 10 1 -0.000030751 0.000002091 0.000040985 11 6 0.000530406 0.000025206 -0.000800332 12 6 0.000530387 -0.000025231 -0.000800320 13 1 0.000046118 -0.000003107 -0.000077457 14 1 0.000050412 -0.000006171 -0.000074509 15 1 0.000050414 0.000006168 -0.000074510 16 1 0.000046121 0.000003105 -0.000077459 17 16 -0.000835420 -0.000000066 0.001521628 18 8 -0.000172215 0.000000065 0.000373431 19 8 -0.001097654 0.000000044 0.000961995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521628 RMS 0.000380715 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 = 0.004294363 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 = 6.59511 # 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 2.880645 0.729083 0.492472 2 6 0 1.888735 1.416517 -0.105254 3 6 0 0.777009 0.744233 -0.799406 4 6 0 0.777003 -0.744241 -0.799403 5 6 0 1.888722 -1.416530 -0.105244 6 6 0 2.880638 -0.729101 0.492478 7 1 0 3.705979 1.229171 0.997760 8 1 0 1.871185 2.506683 -0.104994 9 1 0 1.871161 -2.506696 -0.104975 10 1 0 3.705966 -1.229193 0.997771 11 6 0 -0.184471 -1.472767 -1.392640 12 6 0 -0.184463 1.472764 -1.392642 13 1 0 -0.195931 2.553404 -1.387733 14 1 0 -1.010252 1.052441 -1.950257 15 1 0 -1.010255 -1.052440 -1.950260 16 1 0 -0.195947 -2.553407 -1.387727 17 16 0 -1.960617 0.000000 0.609378 18 8 0 -3.145282 -0.000007 -0.148080 19 8 0 -1.531902 0.000041 1.946230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468697 1.473006 0.000000 4 C 2.874880 2.527185 1.488474 0.000000 5 C 2.438203 2.833048 2.527185 1.473006 0.000000 6 C 1.458184 2.438203 2.874880 2.468697 1.346747 7 H 1.089302 2.134037 3.470423 3.962707 3.393932 8 H 2.129750 1.090307 2.187614 3.499706 3.923252 9 H 3.441840 3.923252 3.499706 2.187614 1.090307 10 H 2.184337 3.393932 3.962707 3.470423 2.134037 11 C 4.218617 3.781998 2.488265 1.344289 2.441040 12 C 3.674452 2.441040 1.344289 2.488265 3.781998 13 H 4.040871 2.698721 2.136783 3.488151 4.663790 14 H 4.605493 3.455533 2.147964 2.783310 4.231305 15 H 4.927460 4.231305 2.783309 2.147964 3.455533 16 H 4.875993 4.663790 3.488151 2.136783 2.698721 17 S 4.897249 4.163500 3.167515 3.167511 4.163490 18 O 6.103579 5.229694 4.045057 4.045050 5.229681 19 O 4.702711 4.232701 3.663797 3.663810 4.232717 6 7 8 9 10 6 C 0.000000 7 H 2.184337 0.000000 8 H 3.441840 2.492904 0.000000 9 H 2.129750 4.305726 5.013378 0.000000 10 H 1.089302 2.458364 4.305726 2.492904 0.000000 11 C 3.674452 5.305665 4.660448 2.636799 4.572624 12 C 4.218617 4.572624 2.636799 4.660448 5.305665 13 H 4.875993 4.761204 2.433222 5.614530 5.934936 14 H 4.927461 5.564608 3.717861 4.937110 6.011608 15 H 4.605493 6.011608 4.937110 3.717861 5.564608 16 H 4.040871 5.934936 5.614530 2.433222 4.761204 17 S 4.897244 5.811369 4.634273 4.634257 5.811361 18 O 6.103573 7.054332 5.608055 5.608034 7.054322 19 O 4.702717 5.463126 4.698061 4.698086 5.463136 11 12 13 14 15 11 C 0.000000 12 C 2.945531 0.000000 13 H 4.026191 1.080712 0.000000 14 H 2.714687 1.081450 1.797900 0.000000 15 H 1.081450 2.714687 3.739208 2.104881 0.000000 16 H 1.080712 4.026191 5.106812 3.739208 1.797900 17 S 3.054802 3.054807 3.690859 2.926185 2.926186 18 O 3.533321 3.533333 4.093326 2.985606 2.985601 19 O 3.890089 3.890061 4.406789 4.069678 4.069702 16 17 18 19 16 H 0.000000 17 S 3.690850 0.000000 18 O 4.093306 1.406120 0.000000 19 O 4.406830 1.403913 2.643696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437145 0.6239408 0.6184140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0584445613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.106395757758E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-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= 56 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 -0.000092238 0.000009828 0.000192221 2 6 0.000161948 -0.000011297 -0.000176703 3 6 0.000345080 0.000005043 -0.000485471 4 6 0.000345089 -0.000005058 -0.000485481 5 6 0.000161959 0.000011292 -0.000176706 6 6 -0.000092231 -0.000009824 0.000192213 7 1 -0.000028340 -0.000001985 0.000036656 8 1 0.000016241 -0.000001432 -0.000020516 9 1 0.000016241 0.000001432 -0.000020515 10 1 -0.000028340 0.000001985 0.000036656 11 6 0.000499840 0.000021319 -0.000744410 12 6 0.000499825 -0.000021340 -0.000744403 13 1 0.000043380 -0.000002581 -0.000071259 14 1 0.000048190 -0.000005026 -0.000070620 15 1 0.000048193 0.000005024 -0.000070622 16 1 0.000043379 0.000002579 -0.000071259 17 16 -0.000793232 -0.000000061 0.001440294 18 8 -0.000147925 0.000000055 0.000333969 19 8 -0.001047059 0.000000047 0.000905955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440294 RMS 0.000358191 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 = 0.004380696 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 = 6.83941 # 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 2.879410 0.729092 0.495564 2 6 0 1.891141 1.416533 -0.108142 3 6 0 0.782448 0.744233 -0.807138 4 6 0 0.782443 -0.744241 -0.807135 5 6 0 1.891128 -1.416546 -0.108132 6 6 0 2.879403 -0.729110 0.495570 7 1 0 3.701976 1.229157 1.005356 8 1 0 1.874135 2.506702 -0.108878 9 1 0 1.874111 -2.506715 -0.108859 10 1 0 3.701963 -1.229179 1.005368 11 6 0 -0.176535 -1.472508 -1.404574 12 6 0 -0.176527 1.472504 -1.404576 13 1 0 -0.187749 2.553097 -1.401154 14 1 0 -1.001255 1.051297 -1.963051 15 1 0 -1.001257 -1.051296 -1.963054 16 1 0 -0.187764 -2.553100 -1.401148 17 16 0 -1.965401 -0.000001 0.617941 18 8 0 -3.147033 -0.000006 -0.144234 19 8 0 -1.544446 0.000042 1.957306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346740 0.000000 3 C 2.468706 1.473018 0.000000 4 C 2.874892 2.527201 1.488474 0.000000 5 C 2.438219 2.833079 2.527201 1.473018 0.000000 6 C 1.458203 2.438219 2.874892 2.468706 1.346740 7 H 1.089297 2.134036 3.470437 3.962714 3.393932 8 H 2.129747 1.090302 2.187611 3.499712 3.923284 9 H 3.441860 3.923284 3.499712 2.187611 1.090302 10 H 2.184336 3.393932 3.962714 3.470437 2.134036 11 C 4.218574 3.781874 2.488075 1.344226 2.441132 12 C 3.674499 2.441132 1.344226 2.488075 3.781874 13 H 4.041286 2.699156 2.136850 3.488061 4.663872 14 H 4.605232 3.455436 2.147561 2.782386 4.230467 15 H 4.926882 4.230467 2.782386 2.147561 3.455436 16 H 4.876255 4.663872 3.488061 2.136850 2.699156 17 S 4.900893 4.172132 3.183616 3.183612 4.172122 18 O 6.104010 5.233649 4.053906 4.053899 5.233637 19 O 4.715794 4.251563 3.689229 3.689242 4.251579 6 7 8 9 10 6 C 0.000000 7 H 2.184336 0.000000 8 H 3.441860 2.492918 0.000000 9 H 2.129747 4.305729 5.013416 0.000000 10 H 1.089297 2.458337 4.305729 2.492918 0.000000 11 C 3.674499 5.305620 4.660277 2.636970 4.572721 12 C 4.218574 4.572721 2.636970 4.660277 5.305620 13 H 4.876255 4.761729 2.433823 5.614533 5.935218 14 H 4.926882 5.564482 3.718068 4.936112 6.011018 15 H 4.605232 6.011018 4.936112 3.718068 5.564482 16 H 4.041286 5.935219 5.614534 2.433823 4.761729 17 S 4.900888 5.812064 4.642613 4.642597 5.812057 18 O 6.104004 7.052753 5.612215 5.612194 7.052744 19 O 4.715801 5.471918 4.715841 4.715867 5.471927 11 12 13 14 15 11 C 0.000000 12 C 2.945012 0.000000 13 H 4.025622 1.080657 0.000000 14 H 2.713236 1.081428 1.798034 0.000000 15 H 1.081428 2.713235 3.737537 2.102593 0.000000 16 H 1.080657 4.025622 5.106197 3.737536 1.798034 17 S 3.075531 3.075536 3.708787 2.948953 2.948955 18 O 3.546911 3.546922 4.105551 3.002948 3.002944 19 O 3.916864 3.916836 4.431475 4.095045 4.095070 16 17 18 19 16 H 0.000000 17 S 3.708778 0.000000 18 O 4.105532 1.406116 0.000000 19 O 4.431516 1.403959 2.642868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329649 0.6209495 0.6170337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7558668677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.107997649193E-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=2.54D-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= 56 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 -0.000082142 0.000009143 0.000169736 2 6 0.000151564 -0.000011037 -0.000164434 3 6 0.000324214 0.000005048 -0.000452857 4 6 0.000324218 -0.000005062 -0.000452860 5 6 0.000151574 0.000011032 -0.000164442 6 6 -0.000082138 -0.000009139 0.000169735 7 1 -0.000026067 -0.000001878 0.000032822 8 1 0.000015000 -0.000001358 -0.000018694 9 1 0.000015003 0.000001357 -0.000018696 10 1 -0.000026065 0.000001880 0.000032821 11 6 0.000472816 0.000018254 -0.000695097 12 6 0.000472802 -0.000018274 -0.000695089 13 1 0.000040971 -0.000002158 -0.000065889 14 1 0.000046240 -0.000004095 -0.000067063 15 1 0.000046239 0.000004092 -0.000067061 16 1 0.000040975 0.000002156 -0.000065891 17 16 -0.000757351 -0.000000065 0.001368102 18 8 -0.000126358 0.000000055 0.000299237 19 8 -0.001001495 0.000000050 0.000855621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368102 RMS 0.000338261 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 = 0.004437360 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 = 7.08370 # 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 2.878257 0.729101 0.498467 2 6 0 1.893538 1.416544 -0.110995 3 6 0 0.787880 0.744231 -0.814794 4 6 0 0.787875 -0.744239 -0.814791 5 6 0 1.893525 -1.416557 -0.110985 6 6 0 2.878250 -0.729119 0.498473 7 1 0 3.698108 1.229145 1.012625 8 1 0 1.877033 2.506715 -0.112633 9 1 0 1.877009 -2.506728 -0.112614 10 1 0 3.698095 -1.229166 1.012636 11 6 0 -0.168569 -1.472284 -1.416419 12 6 0 -0.168561 1.472281 -1.416420 13 1 0 -0.179544 2.552827 -1.414345 14 1 0 -0.992122 1.050277 -1.975974 15 1 0 -0.992125 -1.050277 -1.975978 16 1 0 -0.179560 -2.552831 -1.414340 17 16 0 -1.970250 -0.000001 0.626576 18 8 0 -3.148639 -0.000006 -0.140591 19 8 0 -1.557179 0.000042 1.968437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346734 0.000000 3 C 2.468716 1.473030 0.000000 4 C 2.874904 2.527213 1.488471 0.000000 5 C 2.438232 2.833101 2.527213 1.473030 0.000000 6 C 1.458219 2.438232 2.874904 2.468716 1.346734 7 H 1.089292 2.134036 3.470451 3.962720 3.393929 8 H 2.129743 1.090297 2.187609 3.499713 3.923307 9 H 3.441875 3.923307 3.499713 2.187609 1.090297 10 H 2.184334 3.393929 3.962720 3.470450 2.134036 11 C 4.218534 3.781765 2.487909 1.344169 2.441208 12 C 3.674535 2.441208 1.344169 2.487909 3.781765 13 H 4.041656 2.699544 2.136912 3.487982 4.663945 14 H 4.604981 3.455334 2.147187 2.781551 4.229706 15 H 4.926349 4.229706 2.781551 2.147187 3.455334 16 H 4.876490 4.663945 3.487982 2.136912 2.699544 17 S 4.904694 4.180846 3.199799 3.199794 4.180836 18 O 6.104381 5.237465 4.062588 4.062582 5.237454 19 O 4.729211 4.270593 3.714767 3.714780 4.270610 6 7 8 9 10 6 C 0.000000 7 H 2.184334 0.000000 8 H 3.441875 2.492931 0.000000 9 H 2.129743 4.305729 5.013443 0.000000 10 H 1.089292 2.458311 4.305729 2.492931 0.000000 11 C 3.674535 5.305578 4.660126 2.637114 4.572801 12 C 4.218534 4.572801 2.637114 4.660126 5.305578 13 H 4.876489 4.762196 2.434357 5.614536 5.935470 14 H 4.926349 5.564349 3.718239 4.935211 6.010474 15 H 4.604981 6.010473 4.935211 3.718239 5.564349 16 H 4.041656 5.935470 5.614536 2.434357 4.762196 17 S 4.904690 5.812927 4.650983 4.650966 5.812919 18 O 6.104376 7.051146 5.616209 5.616189 7.051138 19 O 4.729218 5.481087 4.733716 4.733743 5.481096 11 12 13 14 15 11 C 0.000000 12 C 2.944565 0.000000 13 H 4.025127 1.080604 0.000000 14 H 2.711947 1.081407 1.798157 0.000000 15 H 1.081407 2.711947 3.736051 2.100553 0.000000 16 H 1.080604 4.025127 5.105658 3.736051 1.798157 17 S 3.096369 3.096374 3.726784 2.972051 2.972052 18 O 3.560360 3.560370 4.117636 3.020313 3.020310 19 O 3.943759 3.943730 4.456210 4.120760 4.120784 16 17 18 19 16 H 0.000000 17 S 3.726775 0.000000 18 O 4.117619 1.406110 0.000000 19 O 4.456251 1.404001 2.642110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223783 0.6179572 0.6156222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4543600825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.109508520689E-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=2.54D-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=3.99D-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= 56 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 -0.000072818 0.000008477 0.000149967 2 6 0.000142328 -0.000010706 -0.000153634 3 6 0.000305619 0.000005090 -0.000423820 4 6 0.000305625 -0.000005105 -0.000423824 5 6 0.000142337 0.000010701 -0.000153636 6 6 -0.000072812 -0.000008474 0.000149961 7 1 -0.000023970 -0.000001771 0.000029455 8 1 0.000013892 -0.000001279 -0.000017088 9 1 0.000013892 0.000001278 -0.000017088 10 1 -0.000023970 0.000001771 0.000029455 11 6 0.000448847 0.000015843 -0.000651509 12 6 0.000448831 -0.000015863 -0.000651499 13 1 0.000038839 -0.000001818 -0.000061213 14 1 0.000044508 -0.000003336 -0.000063780 15 1 0.000044512 0.000003335 -0.000063784 16 1 0.000038839 0.000001816 -0.000061213 17 16 -0.000726185 -0.000000070 0.001303595 18 8 -0.000107413 0.000000055 0.000269191 19 8 -0.000960902 0.000000052 0.000810465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303595 RMS 0.000320622 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 = 0.004475999 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 = 7.32800 # 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 2.877189 0.729108 0.501186 2 6 0 1.895928 1.416551 -0.113814 3 6 0 0.793304 0.744228 -0.822372 4 6 0 0.793299 -0.744237 -0.822369 5 6 0 1.895915 -1.416564 -0.113804 6 6 0 2.877182 -0.729126 0.501192 7 1 0 3.694377 1.229133 1.019574 8 1 0 1.879880 2.506723 -0.116264 9 1 0 1.879857 -2.506736 -0.116245 10 1 0 3.694365 -1.229154 1.019585 11 6 0 -0.160575 -1.472093 -1.428174 12 6 0 -0.160567 1.472089 -1.428175 13 1 0 -0.171321 2.552590 -1.427322 14 1 0 -0.982863 1.049367 -1.989009 15 1 0 -0.982865 -1.049367 -1.989013 16 1 0 -0.171335 -2.552594 -1.427316 17 16 0 -1.975164 -0.000002 0.635276 18 8 0 -3.150108 -0.000005 -0.137140 19 8 0 -1.570097 0.000043 1.979613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346728 0.000000 3 C 2.468727 1.473042 0.000000 4 C 2.874916 2.527221 1.488465 0.000000 5 C 2.438241 2.833115 2.527221 1.473042 0.000000 6 C 1.458234 2.438241 2.874916 2.468727 1.346728 7 H 1.089287 2.134037 3.470464 3.962726 3.393924 8 H 2.129738 1.090293 2.187607 3.499712 3.923321 9 H 3.441886 3.923321 3.499712 2.187607 1.090293 10 H 2.184332 3.393924 3.962726 3.470464 2.134037 11 C 4.218498 3.781667 2.487762 1.344116 2.441271 12 C 3.674564 2.441271 1.344116 2.487762 3.781667 13 H 4.041985 2.699890 2.136969 3.487912 4.664009 14 H 4.604741 3.455231 2.146840 2.780794 4.229016 15 H 4.925859 4.229016 2.780794 2.146840 3.455231 16 H 4.876699 4.664009 3.487912 2.136969 2.699890 17 S 4.908657 4.189644 3.216059 3.216054 4.189633 18 O 6.104702 5.241150 4.071109 4.071103 5.241139 19 O 4.742957 4.289786 3.740401 3.740414 4.289803 6 7 8 9 10 6 C 0.000000 7 H 2.184332 0.000000 8 H 3.441886 2.492942 0.000000 9 H 2.129738 4.305727 5.013459 0.000000 10 H 1.089287 2.458287 4.305727 2.492942 0.000000 11 C 3.674564 5.305539 4.659993 2.637235 4.572866 12 C 4.218498 4.572866 2.637235 4.659993 5.305539 13 H 4.876699 4.762610 2.434831 5.614538 5.935694 14 H 4.925859 5.564213 3.718382 4.934398 6.009971 15 H 4.604741 6.009971 4.934397 3.718382 5.564213 16 H 4.041985 5.935694 5.614538 2.434831 4.762610 17 S 4.908653 5.813962 4.659383 4.659366 5.813955 18 O 6.104696 7.049521 5.620045 5.620026 7.049513 19 O 4.742965 5.490631 4.751683 4.751710 5.490641 11 12 13 14 15 11 C 0.000000 12 C 2.944181 0.000000 13 H 4.024698 1.080556 0.000000 14 H 2.710803 1.081387 1.798270 0.000000 15 H 1.081387 2.710803 3.734729 2.098734 0.000000 16 H 1.080556 4.024697 5.105185 3.734729 1.798270 17 S 3.117308 3.117313 3.744848 2.995448 2.995450 18 O 3.573670 3.573679 4.129587 3.037688 3.037686 19 O 3.970762 3.970732 4.480991 4.146792 4.146818 16 17 18 19 16 H 0.000000 17 S 3.744839 0.000000 18 O 4.129571 1.406101 0.000000 19 O 4.481034 1.404037 2.641416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119617 0.6149639 0.6141788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1540265708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.110938899727E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 56 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064386 0.000007862 0.000132707 2 6 0.000134224 -0.000010325 -0.000144226 3 6 0.000289134 0.000005125 -0.000398109 4 6 0.000289143 -0.000005137 -0.000398119 5 6 0.000134236 0.000010320 -0.000144238 6 6 -0.000064385 -0.000007860 0.000132709 7 1 -0.000022082 -0.000001672 0.000026526 8 1 0.000012918 -0.000001202 -0.000015697 9 1 0.000012920 0.000001202 -0.000015699 10 1 -0.000022082 0.000001673 0.000026526 11 6 0.000427510 0.000013951 -0.000612886 12 6 0.000427498 -0.000013969 -0.000612882 13 1 0.000036934 -0.000001544 -0.000057113 14 1 0.000042965 -0.000002721 -0.000060752 15 1 0.000042963 0.000002718 -0.000060748 16 1 0.000036939 0.000001543 -0.000057117 17 16 -0.000698640 -0.000000074 0.001245683 18 8 -0.000090876 0.000000056 0.000243528 19 8 -0.000924931 0.000000054 0.000769905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245683 RMS 0.000304991 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 = 0.004509537 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 = 7.57230 # 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 2.876207 0.729114 0.503730 2 6 0 1.898313 1.416555 -0.116603 3 6 0 0.798721 0.744224 -0.829874 4 6 0 0.798716 -0.744233 -0.829871 5 6 0 1.898300 -1.416568 -0.116593 6 6 0 2.876200 -0.729132 0.503735 7 1 0 3.690784 1.229122 1.026216 8 1 0 1.882682 2.506727 -0.119781 9 1 0 1.882659 -2.506740 -0.119762 10 1 0 3.690771 -1.229143 1.026227 11 6 0 -0.152557 -1.471928 -1.439837 12 6 0 -0.152550 1.471923 -1.439838 13 1 0 -0.163081 2.552382 -1.440093 14 1 0 -0.973487 1.048554 -2.002136 15 1 0 -0.973489 -1.048555 -2.002139 16 1 0 -0.163096 -2.552386 -1.440088 17 16 0 -1.980140 -0.000002 0.644035 18 8 0 -3.151447 -0.000004 -0.133866 19 8 0 -1.583197 0.000044 1.990827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346723 0.000000 3 C 2.468739 1.473053 0.000000 4 C 2.874928 2.527225 1.488457 0.000000 5 C 2.438248 2.833123 2.527225 1.473053 0.000000 6 C 1.458247 2.438248 2.874928 2.468739 1.346723 7 H 1.089282 2.134037 3.470478 3.962732 3.393919 8 H 2.129733 1.090289 2.187606 3.499707 3.923327 9 H 3.441894 3.923327 3.499707 2.187606 1.090289 10 H 2.184329 3.393919 3.962732 3.470478 2.134037 11 C 4.218465 3.781580 2.487632 1.344068 2.441322 12 C 3.674586 2.441322 1.344068 2.487632 3.781580 13 H 4.042279 2.700199 2.137023 3.487849 4.664066 14 H 4.604514 3.455126 2.146518 2.780107 4.228388 15 H 4.925408 4.228388 2.780107 2.146518 3.455126 16 H 4.876888 4.664066 3.487850 2.137023 2.700200 17 S 4.912779 4.198524 3.232391 3.232386 4.198513 18 O 6.104977 5.244712 4.079477 4.079471 5.244702 19 O 4.757024 4.309138 3.766124 3.766138 4.309156 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.441894 2.492953 0.000000 9 H 2.129733 4.305722 5.013467 0.000000 10 H 1.089282 2.458265 4.305722 2.492953 0.000000 11 C 3.674586 5.305502 4.659875 2.637336 4.572919 12 C 4.218465 4.572919 2.637336 4.659875 5.305502 13 H 4.876888 4.762979 2.435253 5.614538 5.935895 14 H 4.925408 5.564076 3.718499 4.933662 6.009509 15 H 4.604514 6.009508 4.933662 3.718499 5.564076 16 H 4.042279 5.935895 5.614539 2.435253 4.762979 17 S 4.912774 5.815168 4.667815 4.667798 5.815161 18 O 6.104972 7.047883 5.623731 5.623713 7.047875 19 O 4.757032 5.500543 4.769742 4.769771 5.500554 11 12 13 14 15 11 C 0.000000 12 C 2.943851 0.000000 13 H 4.024323 1.080510 0.000000 14 H 2.709785 1.081369 1.798374 0.000000 15 H 1.081369 2.709785 3.733551 2.097109 0.000000 16 H 1.080510 4.024323 5.104768 3.733551 1.798374 17 S 3.138335 3.138340 3.762972 3.019112 3.019114 18 O 3.586846 3.586853 4.141404 3.055063 3.055062 19 O 3.997860 3.997830 4.505815 4.173112 4.173138 16 17 18 19 16 H 0.000000 17 S 3.762962 0.000000 18 O 4.141390 1.406090 0.000000 19 O 4.505859 1.404070 2.640782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017211 0.6127032 0.6119704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8549754121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.112298026639E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056898 0.000007291 0.000117755 2 6 0.000127165 -0.000009942 -0.000136138 3 6 0.000274581 0.000005160 -0.000375423 4 6 0.000274580 -0.000005173 -0.000375415 5 6 0.000127169 0.000009938 -0.000136133 6 6 -0.000056889 -0.000007289 0.000117743 7 1 -0.000020396 -0.000001578 0.000023993 8 1 0.000012074 -0.000001131 -0.000014505 9 1 0.000012075 0.000001131 -0.000014504 10 1 -0.000020395 0.000001579 0.000023992 11 6 0.000408423 0.000012458 -0.000578555 12 6 0.000408404 -0.000012477 -0.000578538 13 1 0.000035235 -0.000001323 -0.000053519 14 1 0.000041562 -0.000002221 -0.000057928 15 1 0.000041569 0.000002221 -0.000057937 16 1 0.000035233 0.000001322 -0.000053517 17 16 -0.000673920 -0.000000078 0.001193469 18 8 -0.000076501 0.000000056 0.000221776 19 8 -0.000893069 0.000000057 0.000733386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193469 RMS 0.000291098 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 = 0.004541887 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 = 7.81660 # 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 2.875306 0.729120 0.506107 2 6 0 1.900697 1.416556 -0.119367 3 6 0 0.804134 0.744219 -0.837303 4 6 0 0.804129 -0.744228 -0.837301 5 6 0 1.900684 -1.416569 -0.119357 6 6 0 2.875299 -0.729138 0.506113 7 1 0 3.687320 1.229112 1.032571 8 1 0 1.885445 2.506727 -0.123198 9 1 0 1.885422 -2.506740 -0.123179 10 1 0 3.687308 -1.229133 1.032582 11 6 0 -0.144518 -1.471785 -1.451409 12 6 0 -0.144512 1.471781 -1.451409 13 1 0 -0.154831 2.552198 -1.452670 14 1 0 -0.964008 1.047826 -2.015332 15 1 0 -0.964010 -1.047828 -2.015337 16 1 0 -0.154845 -2.552202 -1.452666 17 16 0 -1.985173 -0.000003 0.652844 18 8 0 -3.152662 -0.000003 -0.130751 19 8 0 -1.596474 0.000045 2.002070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346718 0.000000 3 C 2.468752 1.473065 0.000000 4 C 2.874939 2.527227 1.488447 0.000000 5 C 2.438252 2.833125 2.527227 1.473065 0.000000 6 C 1.458258 2.438252 2.874939 2.468752 1.346718 7 H 1.089277 2.134039 3.470492 3.962737 3.393911 8 H 2.129727 1.090285 2.187605 3.499699 3.923328 9 H 3.441898 3.923328 3.499699 2.187605 1.090285 10 H 2.184326 3.393911 3.962737 3.470492 2.134039 11 C 4.218435 3.781501 2.487517 1.344024 2.441365 12 C 3.674604 2.441365 1.344024 2.487517 3.781501 13 H 4.042543 2.700477 2.137072 3.487794 4.664116 14 H 4.604299 3.455023 2.146219 2.779483 4.227816 15 H 4.924994 4.227816 2.779483 2.146219 3.455023 16 H 4.877057 4.664116 3.487794 2.137072 2.700477 17 S 4.917052 4.207485 3.248790 3.248785 4.207474 18 O 6.105212 5.248162 4.087703 4.087698 5.248152 19 O 4.771401 4.328649 3.791933 3.791947 4.328667 6 7 8 9 10 6 C 0.000000 7 H 2.184326 0.000000 8 H 3.441898 2.492962 0.000000 9 H 2.129727 4.305716 5.013468 0.000000 10 H 1.089277 2.458245 4.305716 2.492962 0.000000 11 C 3.674604 5.305468 4.659770 2.637420 4.572962 12 C 4.218435 4.572962 2.637420 4.659770 5.305468 13 H 4.877057 4.763308 2.435629 5.614538 5.936074 14 H 4.924994 5.563941 3.718595 4.932996 6.009083 15 H 4.604299 6.009082 4.932995 3.718595 5.563941 16 H 4.042543 5.936074 5.614538 2.435630 4.763309 17 S 4.917047 5.816536 4.676283 4.676265 5.816528 18 O 6.105207 7.046233 5.627280 5.627263 7.046226 19 O 4.771409 5.510809 4.787900 4.787929 5.510820 11 12 13 14 15 11 C 0.000000 12 C 2.943566 0.000000 13 H 4.023996 1.080467 0.000000 14 H 2.708878 1.081352 1.798469 0.000000 15 H 1.081352 2.708878 3.732499 2.095654 0.000000 16 H 1.080467 4.023996 5.104400 3.732499 1.798469 17 S 3.159436 3.159440 3.781146 3.043007 3.043009 18 O 3.599890 3.599897 4.153094 3.072426 3.072426 19 O 4.025043 4.025012 4.530678 4.199688 4.199715 16 17 18 19 16 H 0.000000 17 S 3.781137 0.000000 18 O 4.153082 1.406077 0.000000 19 O 4.530724 1.404100 2.640198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916608 0.6111957 0.6089773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5573151506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.113593890700E-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=6.36D-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= 56 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 -0.000050327 0.000006805 0.000104789 2 6 0.000121040 -0.000009570 -0.000129137 3 6 0.000261680 0.000005184 -0.000355353 4 6 0.000261694 -0.000005194 -0.000355374 5 6 0.000121056 0.000009565 -0.000129159 6 6 -0.000050331 -0.000006803 0.000104799 7 1 -0.000018907 -0.000001497 0.000021798 8 1 0.000011345 -0.000001067 -0.000013495 9 1 0.000011349 0.000001067 -0.000013499 10 1 -0.000018908 0.000001497 0.000021799 11 6 0.000391262 0.000011288 -0.000547906 12 6 0.000391252 -0.000011303 -0.000547905 13 1 0.000033691 -0.000001145 -0.000050333 14 1 0.000040292 -0.000001819 -0.000055321 15 1 0.000040285 0.000001815 -0.000055311 16 1 0.000033700 0.000001143 -0.000050340 17 16 -0.000651446 -0.000000085 0.001146186 18 8 -0.000063972 0.000000058 0.000203439 19 8 -0.000864755 0.000000060 0.000700323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146186 RMS 0.000278695 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 = 0.004590047 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 = 8.06090 # 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 2.874482 0.729125 0.508331 2 6 0 1.903082 1.416554 -0.122112 3 6 0 0.809543 0.744213 -0.844665 4 6 0 0.809538 -0.744222 -0.844662 5 6 0 1.903069 -1.416568 -0.122102 6 6 0 2.874476 -0.729142 0.508337 7 1 0 3.683979 1.229103 1.038661 8 1 0 1.888176 2.506725 -0.126530 9 1 0 1.888154 -2.506738 -0.126512 10 1 0 3.683967 -1.229123 1.038671 11 6 0 -0.136464 -1.471662 -1.462887 12 6 0 -0.136457 1.471657 -1.462888 13 1 0 -0.146575 2.552034 -1.465061 14 1 0 -0.954437 1.047173 -2.028581 15 1 0 -0.954439 -1.047175 -2.028585 16 1 0 -0.146588 -2.552039 -1.465057 17 16 0 -1.990257 -0.000003 0.661698 18 8 0 -3.153763 -0.000002 -0.127777 19 8 0 -1.609926 0.000046 2.013334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346714 0.000000 3 C 2.468765 1.473076 0.000000 4 C 2.874950 2.527226 1.488435 0.000000 5 C 2.438255 2.833122 2.527226 1.473076 0.000000 6 C 1.458267 2.438255 2.874950 2.468765 1.346714 7 H 1.089271 2.134040 3.470507 3.962742 3.393904 8 H 2.129721 1.090281 2.187605 3.499689 3.923323 9 H 3.441900 3.923323 3.499689 2.187605 1.090281 10 H 2.184322 3.393904 3.962742 3.470507 2.134040 11 C 4.218407 3.781430 2.487414 1.343983 2.441400 12 C 3.674618 2.441400 1.343983 2.487414 3.781430 13 H 4.042779 2.700726 2.137117 3.487743 4.664159 14 H 4.604096 3.454921 2.145942 2.778915 4.227295 15 H 4.924614 4.227295 2.778915 2.145942 3.454921 16 H 4.877209 4.664159 3.487743 2.137117 2.700726 17 S 4.921467 4.216524 3.265251 3.265246 4.216513 18 O 6.105408 5.251509 4.095800 4.095796 5.251500 19 O 4.786075 4.348316 3.817823 3.817838 4.348336 6 7 8 9 10 6 C 0.000000 7 H 2.184322 0.000000 8 H 3.441900 2.492970 0.000000 9 H 2.129721 4.305708 5.013463 0.000000 10 H 1.089271 2.458226 4.305708 2.492970 0.000000 11 C 3.674618 5.305436 4.659675 2.637490 4.572998 12 C 4.218407 4.572998 2.637491 4.659675 5.305436 13 H 4.877209 4.763603 2.435966 5.614535 5.936235 14 H 4.924614 5.563810 3.718674 4.932390 6.008690 15 H 4.604096 6.008690 4.932390 3.718674 5.563810 16 H 4.042779 5.936235 5.614536 2.435966 4.763604 17 S 4.921461 5.818054 4.684786 4.684769 5.818046 18 O 6.105403 7.044572 5.630704 5.630689 7.044565 19 O 4.786083 5.521413 4.806160 4.806191 5.521425 11 12 13 14 15 11 C 0.000000 12 C 2.943318 0.000000 13 H 4.023709 1.080427 0.000000 14 H 2.708065 1.081336 1.798556 0.000000 15 H 1.081336 2.708065 3.731555 2.094347 0.000000 16 H 1.080427 4.023709 5.104073 3.731555 1.798556 17 S 3.180595 3.180600 3.799363 3.067099 3.067100 18 O 3.612810 3.612816 4.164661 3.089768 3.089768 19 O 4.052300 4.052267 4.555576 4.226490 4.226517 16 17 18 19 16 H 0.000000 17 S 3.799353 0.000000 18 O 4.164650 1.406065 0.000000 19 O 4.555623 1.404127 2.639657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817842 0.6096566 0.6059858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2611518666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.114833292398E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 56 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044633 0.000006363 0.000093603 2 6 0.000115712 -0.000009217 -0.000123149 3 6 0.000250260 0.000005181 -0.000337581 4 6 0.000250254 -0.000005194 -0.000337563 5 6 0.000115716 0.000009213 -0.000123142 6 6 -0.000044620 -0.000006364 0.000093582 7 1 -0.000017604 -0.000001420 0.000019897 8 1 0.000010724 -0.000001013 -0.000012642 9 1 0.000010724 0.000001013 -0.000012640 10 1 -0.000017602 0.000001420 0.000019894 11 6 0.000375715 0.000010360 -0.000520417 12 6 0.000375688 -0.000010377 -0.000520386 13 1 0.000032305 -0.000001001 -0.000047512 14 1 0.000039104 -0.000001486 -0.000052865 15 1 0.000039114 0.000001487 -0.000052879 16 1 0.000032300 0.000001000 -0.000047508 17 16 -0.000630746 -0.000000088 0.001103131 18 8 -0.000053012 0.000000059 0.000187981 19 8 -0.000839397 0.000000063 0.000670195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103131 RMS 0.000267546 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 = 0.004653456 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 = 8.30520 # 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 2.873731 0.729129 0.510413 2 6 0 1.905471 1.416551 -0.124844 3 6 0 0.814951 0.744206 -0.851964 4 6 0 0.814946 -0.744215 -0.851961 5 6 0 1.905459 -1.416564 -0.124834 6 6 0 2.873724 -0.729146 0.510419 7 1 0 3.680750 1.229094 1.044507 8 1 0 1.890882 2.506720 -0.129793 9 1 0 1.890859 -2.506733 -0.129775 10 1 0 3.680738 -1.229115 1.044517 11 6 0 -0.128396 -1.471554 -1.474274 12 6 0 -0.128391 1.471548 -1.474274 13 1 0 -0.138318 2.551888 -1.477275 14 1 0 -0.944788 1.046583 -2.041860 15 1 0 -0.944788 -1.046585 -2.041866 16 1 0 -0.138331 -2.551893 -1.477272 17 16 0 -1.995386 -0.000004 0.670588 18 8 0 -3.154756 -0.000001 -0.124926 19 8 0 -1.623549 0.000047 2.024613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346710 0.000000 3 C 2.468780 1.473087 0.000000 4 C 2.874961 2.527222 1.488420 0.000000 5 C 2.438255 2.833115 2.527222 1.473087 0.000000 6 C 1.458275 2.438255 2.874961 2.468780 1.346710 7 H 1.089266 2.134042 3.470522 3.962747 3.393895 8 H 2.129715 1.090278 2.187605 3.499677 3.923314 9 H 3.441901 3.923314 3.499677 2.187605 1.090278 10 H 2.184318 3.393895 3.962747 3.470522 2.134042 11 C 4.218383 3.781365 2.487320 1.343946 2.441430 12 C 3.674629 2.441430 1.343946 2.487320 3.781366 13 H 4.042993 2.700951 2.137159 3.487696 4.664197 14 H 4.603907 3.454823 2.145685 2.778395 4.226818 15 H 4.924264 4.226818 2.778395 2.145685 3.454823 16 H 4.877347 4.664197 3.487696 2.137160 2.700951 17 S 4.926011 4.225639 3.281768 3.281763 4.225627 18 O 6.105566 5.254762 4.103779 4.103775 5.254753 19 O 4.801030 4.368139 3.843794 3.843809 4.368159 6 7 8 9 10 6 C 0.000000 7 H 2.184318 0.000000 8 H 3.441901 2.492977 0.000000 9 H 2.129715 4.305699 5.013453 0.000000 10 H 1.089266 2.458208 4.305699 2.492977 0.000000 11 C 3.674629 5.305407 4.659589 2.637550 4.573028 12 C 4.218383 4.573029 2.637550 4.659589 5.305407 13 H 4.877347 4.763869 2.436267 5.614532 5.936380 14 H 4.924264 5.563683 3.718739 4.931838 6.008328 15 H 4.603907 6.008328 4.931837 3.718739 5.563683 16 H 4.042993 5.936380 5.614532 2.436268 4.763869 17 S 4.926005 5.819709 4.693330 4.693311 5.819700 18 O 6.105562 7.042896 5.634016 5.634001 7.042890 19 O 4.801039 5.532337 4.824531 4.824562 5.532349 11 12 13 14 15 11 C 0.000000 12 C 2.943102 0.000000 13 H 4.023455 1.080389 0.000000 14 H 2.707335 1.081320 1.798636 0.000000 15 H 1.081320 2.707335 3.730705 2.093168 0.000000 16 H 1.080389 4.023455 5.103781 3.730706 1.798636 17 S 3.201802 3.201807 3.817613 3.091355 3.091358 18 O 3.625611 3.625615 4.176109 3.107078 3.107081 19 O 4.079620 4.079586 4.580505 4.253488 4.253517 16 17 18 19 16 H 0.000000 17 S 3.817603 0.000000 18 O 4.176100 1.406052 0.000000 19 O 4.580554 1.404154 2.639150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720929 0.6080867 0.6029969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9665869399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.116021929427E-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=6.38D-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= 56 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039706 0.000006006 0.000083857 2 6 0.000111044 -0.000008894 -0.000117917 3 6 0.000240012 0.000005174 -0.000321671 4 6 0.000240035 -0.000005184 -0.000321709 5 6 0.000111060 0.000008888 -0.000117941 6 6 -0.000039710 -0.000006004 0.000083868 7 1 -0.000016461 -0.000001356 0.000018237 8 1 0.000010184 -0.000000965 -0.000011914 9 1 0.000010189 0.000000965 -0.000011920 10 1 -0.000016461 0.000001357 0.000018239 11 6 0.000361494 0.000009627 -0.000495533 12 6 0.000361486 -0.000009639 -0.000495535 13 1 0.000031017 -0.000000886 -0.000044976 14 1 0.000038008 -0.000001225 -0.000050590 15 1 0.000037999 0.000001220 -0.000050575 16 1 0.000031028 0.000000884 -0.000044985 17 16 -0.000611442 -0.000000097 0.001063664 18 8 -0.000043334 0.000000061 0.000174896 19 8 -0.000816442 0.000000068 0.000642505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063664 RMS 0.000257437 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 = 0.004738323 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 = 8.54950 # 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 2.873044 0.729132 0.512365 2 6 0 1.907867 1.416546 -0.127568 3 6 0 0.820360 0.744197 -0.859206 4 6 0 0.820356 -0.744207 -0.859203 5 6 0 1.907856 -1.416559 -0.127559 6 6 0 2.873038 -0.729150 0.512370 7 1 0 3.677621 1.229085 1.050130 8 1 0 1.893568 2.506713 -0.132998 9 1 0 1.893548 -2.506727 -0.132982 10 1 0 3.677610 -1.229106 1.050140 11 6 0 -0.120321 -1.471458 -1.485568 12 6 0 -0.120315 1.471452 -1.485568 13 1 0 -0.130063 2.551756 -1.489322 14 1 0 -0.935069 1.046048 -2.055156 15 1 0 -0.935070 -1.046051 -2.055160 16 1 0 -0.130075 -2.551762 -1.489319 17 16 0 -2.000553 -0.000005 0.679509 18 8 0 -3.155646 0.000000 -0.122184 19 8 0 -1.637338 0.000048 2.035900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.468794 1.473098 0.000000 4 C 2.874971 2.527216 1.488404 0.000000 5 C 2.438255 2.833105 2.527216 1.473098 0.000000 6 C 1.458282 2.438255 2.874971 2.468794 1.346707 7 H 1.089261 2.134044 3.470536 3.962752 3.393886 8 H 2.129709 1.090275 2.187605 3.499663 3.923302 9 H 3.441899 3.923302 3.499663 2.187605 1.090275 10 H 2.184314 3.393886 3.962752 3.470536 2.134044 11 C 4.218361 3.781306 2.487235 1.343912 2.441454 12 C 3.674639 2.441454 1.343912 2.487235 3.781306 13 H 4.043187 2.701154 2.137199 3.487652 4.664229 14 H 4.603729 3.454728 2.145446 2.777918 4.226379 15 H 4.923941 4.226379 2.777918 2.145446 3.454728 16 H 4.877472 4.664229 3.487652 2.137199 2.701154 17 S 4.930673 4.234825 3.298338 3.298333 4.234814 18 O 6.105685 5.257927 4.111648 4.111646 5.257919 19 O 4.816251 4.388114 3.869842 3.869858 4.388136 6 7 8 9 10 6 C 0.000000 7 H 2.184314 0.000000 8 H 3.441899 2.492984 0.000000 9 H 2.129709 4.305690 5.013439 0.000000 10 H 1.089261 2.458191 4.305690 2.492984 0.000000 11 C 3.674639 5.305381 4.659510 2.637600 4.573054 12 C 4.218361 4.573054 2.637600 4.659510 5.305381 13 H 4.877472 4.764109 2.436540 5.614526 5.936511 14 H 4.923941 5.563561 3.718793 4.931331 6.007994 15 H 4.603729 6.007994 4.931331 3.718793 5.563561 16 H 4.043187 5.936511 5.614526 2.436540 4.764109 17 S 4.930667 5.821485 4.701913 4.701895 5.821477 18 O 6.105682 7.041201 5.637224 5.637211 7.041195 19 O 4.816261 5.543561 4.843015 4.843049 5.543574 11 12 13 14 15 11 C 0.000000 12 C 2.942910 0.000000 13 H 4.023227 1.080354 0.000000 14 H 2.706674 1.081306 1.798710 0.000000 15 H 1.081306 2.706673 3.729936 2.092099 0.000000 16 H 1.080354 4.023227 5.103517 3.729936 1.798710 17 S 3.223043 3.223049 3.835889 3.115747 3.115748 18 O 3.638297 3.638299 4.187442 3.124349 3.124352 19 O 4.106995 4.106961 4.605462 4.280658 4.280687 16 17 18 19 16 H 0.000000 17 S 3.835878 0.000000 18 O 4.187436 1.406041 0.000000 19 O 4.605512 1.404180 2.638671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625880 0.6064870 0.6000119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6737186459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.117164476953E-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=6.39D-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= 56 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035472 0.000005679 0.000075390 2 6 0.000106911 -0.000008598 -0.000113377 3 6 0.000230797 0.000005144 -0.000307391 4 6 0.000230786 -0.000005156 -0.000307364 5 6 0.000106918 0.000008596 -0.000113371 6 6 -0.000035457 -0.000005680 0.000075365 7 1 -0.000015464 -0.000001297 0.000016785 8 1 0.000009719 -0.000000924 -0.000011302 9 1 0.000009718 0.000000924 -0.000011297 10 1 -0.000015462 0.000001297 0.000016782 11 6 0.000348362 0.000009039 -0.000472865 12 6 0.000348333 -0.000009056 -0.000472828 13 1 0.000029840 -0.000000792 -0.000042695 14 1 0.000036947 -0.000001006 -0.000048420 15 1 0.000036961 0.000001009 -0.000048440 16 1 0.000029834 0.000000791 -0.000042690 17 16 -0.000593195 -0.000000102 0.001027165 18 8 -0.000034689 0.000000062 0.000163734 19 8 -0.000795389 0.000000071 0.000616816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027165 RMS 0.000248174 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 = 0.004843231 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 = 8.79380 # 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 2.872418 0.729135 0.514196 2 6 0 1.910272 1.416539 -0.130291 3 6 0 0.825771 0.744188 -0.866396 4 6 0 0.825767 -0.744198 -0.866393 5 6 0 1.910260 -1.416553 -0.130281 6 6 0 2.872411 -0.729153 0.514201 7 1 0 3.674583 1.229078 1.055551 8 1 0 1.896244 2.506705 -0.136162 9 1 0 1.896222 -2.506718 -0.136145 10 1 0 3.674572 -1.229098 1.055561 11 6 0 -0.112239 -1.471372 -1.496771 12 6 0 -0.112234 1.471366 -1.496770 13 1 0 -0.121816 2.551636 -1.501209 14 1 0 -0.925295 1.045560 -2.068449 15 1 0 -0.925294 -1.045563 -2.068455 16 1 0 -0.121827 -2.551642 -1.501206 17 16 0 -2.005754 -0.000006 0.688457 18 8 0 -3.156437 0.000001 -0.119536 19 8 0 -1.651290 0.000050 2.047190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.468809 1.473108 0.000000 4 C 2.874981 2.527209 1.488387 0.000000 5 C 2.438253 2.833092 2.527209 1.473108 0.000000 6 C 1.458288 2.438253 2.874981 2.468809 1.346704 7 H 1.089256 2.134047 3.470551 3.962757 3.393876 8 H 2.129703 1.090271 2.187605 3.499647 3.923287 9 H 3.441896 3.923287 3.499647 2.187605 1.090271 10 H 2.184309 3.393876 3.962757 3.470551 2.134047 11 C 4.218340 3.781250 2.487156 1.343880 2.441476 12 C 3.674648 2.441476 1.343880 2.487156 3.781250 13 H 4.043364 2.701340 2.137235 3.487610 4.664257 14 H 4.603563 3.454637 2.145224 2.777479 4.225975 15 H 4.923642 4.225975 2.777478 2.145224 3.454637 16 H 4.877586 4.664257 3.487610 2.137235 2.701341 17 S 4.935441 4.244080 3.314956 3.314951 4.244068 18 O 6.105763 5.261011 4.119417 4.119414 5.261004 19 O 4.831726 4.408242 3.895967 3.895984 4.408264 6 7 8 9 10 6 C 0.000000 7 H 2.184309 0.000000 8 H 3.441896 2.492991 0.000000 9 H 2.129703 4.305680 5.013423 0.000000 10 H 1.089256 2.458176 4.305680 2.492991 0.000000 11 C 3.674648 5.305356 4.659437 2.637644 4.573077 12 C 4.218340 4.573077 2.637644 4.659437 5.305356 13 H 4.877586 4.764328 2.436788 5.614519 5.936630 14 H 4.923642 5.563446 3.718838 4.930866 6.007685 15 H 4.603563 6.007684 4.930865 3.718838 5.563446 16 H 4.043365 5.936630 5.614519 2.436788 4.764329 17 S 4.935435 5.823370 4.710540 4.710520 5.823362 18 O 6.105759 7.039481 5.640339 5.640326 7.039476 19 O 4.831735 5.555069 4.861620 4.861654 5.555083 11 12 13 14 15 11 C 0.000000 12 C 2.942738 0.000000 13 H 4.023022 1.080321 0.000000 14 H 2.706071 1.081293 1.798778 0.000000 15 H 1.081293 2.706071 3.729233 2.091122 0.000000 16 H 1.080321 4.023022 5.103277 3.729233 1.798779 17 S 3.244310 3.244314 3.854184 3.140244 3.140247 18 O 3.650871 3.650871 4.198664 3.141568 3.141574 19 O 4.134419 4.134383 4.630445 4.307974 4.308006 16 17 18 19 16 H 0.000000 17 S 3.854174 0.000000 18 O 4.198660 1.406031 0.000000 19 O 4.630497 1.404208 2.638213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532695 0.6048586 0.5970319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3826381466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.118264706159E-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=6.40D-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= 56 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031819 0.000005421 0.000067897 2 6 0.000103209 -0.000008330 -0.000109312 3 6 0.000222308 0.000005120 -0.000294302 4 6 0.000222330 -0.000005129 -0.000294343 5 6 0.000103225 0.000008324 -0.000109341 6 6 -0.000031826 -0.000005418 0.000067914 7 1 -0.000014584 -0.000001246 0.000015494 8 1 0.000009310 -0.000000890 -0.000010765 9 1 0.000009315 0.000000889 -0.000010773 10 1 -0.000014583 0.000001247 0.000015494 11 6 0.000336073 0.000008577 -0.000451936 12 6 0.000336060 -0.000008587 -0.000451935 13 1 0.000028725 -0.000000719 -0.000040607 14 1 0.000035942 -0.000000835 -0.000046390 15 1 0.000035933 0.000000829 -0.000046373 16 1 0.000028737 0.000000718 -0.000040618 17 16 -0.000575711 -0.000000110 0.000993078 18 8 -0.000026846 0.000000064 0.000154102 19 8 -0.000775800 0.000000075 0.000592716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993078 RMS 0.000239582 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 = 0.004971630 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 = 9.03810 # 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 2.871844 0.729138 0.515916 2 6 0 1.912686 1.416532 -0.133014 3 6 0 0.831186 0.744179 -0.873538 4 6 0 0.831182 -0.744189 -0.873536 5 6 0 1.912676 -1.416546 -0.133006 6 6 0 2.871838 -0.729155 0.515922 7 1 0 3.671626 1.229070 1.060786 8 1 0 1.898911 2.506695 -0.139293 9 1 0 1.898891 -2.506709 -0.139277 10 1 0 3.671615 -1.229091 1.060796 11 6 0 -0.104155 -1.471294 -1.507884 12 6 0 -0.104150 1.471288 -1.507883 13 1 0 -0.113578 2.551525 -1.512945 14 1 0 -0.915473 1.045111 -2.081728 15 1 0 -0.915472 -1.045114 -2.081733 16 1 0 -0.113588 -2.551531 -1.512943 17 16 0 -2.010983 -0.000007 0.697429 18 8 0 -3.157130 0.000002 -0.116972 19 8 0 -1.665403 0.000051 2.058478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346702 0.000000 3 C 2.468825 1.473118 0.000000 4 C 2.874991 2.527200 1.488368 0.000000 5 C 2.438250 2.833078 2.527200 1.473118 0.000000 6 C 1.458293 2.438250 2.874991 2.468825 1.346702 7 H 1.089250 2.134050 3.470566 3.962761 3.393867 8 H 2.129697 1.090268 2.187605 3.499629 3.923270 9 H 3.441892 3.923270 3.499629 2.187605 1.090268 10 H 2.184304 3.393867 3.962761 3.470566 2.134050 11 C 4.218322 3.781198 2.487082 1.343851 2.441494 12 C 3.674656 2.441494 1.343851 2.487082 3.781198 13 H 4.043528 2.701511 2.137269 3.487570 4.664281 14 H 4.603408 3.454551 2.145017 2.777071 4.225600 15 H 4.923365 4.225600 2.777071 2.145017 3.454551 16 H 4.877691 4.664281 3.487570 2.137269 2.701511 17 S 4.940304 4.253399 3.331618 3.331612 4.253387 18 O 6.105794 5.264015 4.127089 4.127087 5.264009 19 O 4.847440 4.428519 3.922168 3.922186 4.428543 6 7 8 9 10 6 C 0.000000 7 H 2.184304 0.000000 8 H 3.441892 2.492997 0.000000 9 H 2.129697 4.305669 5.013404 0.000000 10 H 1.089250 2.458161 4.305669 2.492997 0.000000 11 C 3.674656 5.305333 4.659369 2.637682 4.573097 12 C 4.218322 4.573097 2.637682 4.659369 5.305333 13 H 4.877691 4.764530 2.437015 5.614510 5.936740 14 H 4.923365 5.563336 3.718876 4.930434 6.007397 15 H 4.603408 6.007397 4.930434 3.718876 5.563336 16 H 4.043528 5.936740 5.614510 2.437015 4.764530 17 S 4.940298 5.825350 4.719209 4.719189 5.825341 18 O 6.105791 7.037729 5.643364 5.643355 7.037725 19 O 4.847451 5.566844 4.880348 4.880386 5.566859 11 12 13 14 15 11 C 0.000000 12 C 2.942582 0.000000 13 H 4.022833 1.080290 0.000000 14 H 2.705518 1.081281 1.798842 0.000000 15 H 1.081281 2.705518 3.728588 2.090225 0.000000 16 H 1.080290 4.022833 5.103056 3.728588 1.798842 17 S 3.265591 3.265596 3.872494 3.164826 3.164828 18 O 3.663333 3.663332 4.209776 3.158725 3.158732 19 O 4.161885 4.161848 4.655453 4.335418 4.335449 16 17 18 19 16 H 0.000000 17 S 3.872483 0.000000 18 O 4.209775 1.406024 0.000000 19 O 4.655508 1.404237 2.637770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441368 0.6032024 0.5940582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0934320126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.119325585882E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-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= 56 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028669 0.000005178 0.000061287 2 6 0.000099834 -0.000008083 -0.000105693 3 6 0.000214464 0.000005064 -0.000282282 4 6 0.000214455 -0.000005076 -0.000282260 5 6 0.000099842 0.000008081 -0.000105686 6 6 -0.000028654 -0.000005180 0.000061260 7 1 -0.000013806 -0.000001203 0.000014341 8 1 0.000008950 -0.000000859 -0.000010306 9 1 0.000008947 0.000000859 -0.000010301 10 1 -0.000013805 0.000001202 0.000014340 11 6 0.000324427 0.000008186 -0.000432446 12 6 0.000324396 -0.000008203 -0.000432409 13 1 0.000027689 -0.000000659 -0.000038698 14 1 0.000034938 -0.000000688 -0.000044421 15 1 0.000034951 0.000000691 -0.000044440 16 1 0.000027682 0.000000658 -0.000038691 17 16 -0.000558768 -0.000000132 0.000960908 18 8 -0.000019597 0.000000074 0.000145651 19 8 -0.000757277 0.000000087 0.000569846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960908 RMS 0.000231511 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 = 0.005120539 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 = 9.28240 # 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 2.871319 0.729140 0.517534 2 6 0 1.915113 1.416524 -0.135744 3 6 0 0.836606 0.744168 -0.880637 4 6 0 0.836602 -0.744179 -0.880635 5 6 0 1.915102 -1.416538 -0.135735 6 6 0 2.871313 -0.729157 0.517539 7 1 0 3.668741 1.229063 1.065850 8 1 0 1.901577 2.506685 -0.142403 9 1 0 1.901556 -2.506699 -0.142386 10 1 0 3.668730 -1.229083 1.065860 11 6 0 -0.096072 -1.471222 -1.518908 12 6 0 -0.096068 1.471215 -1.518906 13 1 0 -0.105352 2.551422 -1.524537 14 1 0 -0.905616 1.044696 -2.094977 15 1 0 -0.905614 -1.044699 -2.094985 16 1 0 -0.105362 -2.551428 -1.524537 17 16 0 -2.016234 -0.000009 0.706421 18 8 0 -3.157726 0.000004 -0.114483 19 8 0 -1.679674 0.000053 2.069760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468840 1.473128 0.000000 4 C 2.875000 2.527189 1.488347 0.000000 5 C 2.438247 2.833062 2.527189 1.473128 0.000000 6 C 1.458297 2.438247 2.875000 2.468840 1.346700 7 H 1.089245 2.134053 3.470580 3.962765 3.393857 8 H 2.129691 1.090265 2.187605 3.499610 3.923252 9 H 3.441887 3.923252 3.499610 2.187605 1.090265 10 H 2.184299 3.393857 3.962765 3.470580 2.134053 11 C 4.218305 3.781148 2.487013 1.343824 2.441511 12 C 3.674664 2.441511 1.343824 2.487013 3.781148 13 H 4.043679 2.701670 2.137301 3.487530 4.664301 14 H 4.603262 3.454469 2.144824 2.776692 4.225250 15 H 4.923107 4.225250 2.776691 2.144824 3.454469 16 H 4.877788 4.664301 3.487530 2.137301 2.701670 17 S 4.945252 4.262780 3.348320 3.348314 4.262767 18 O 6.105774 5.266942 4.134666 4.134665 5.266937 19 O 4.863385 4.448947 3.948445 3.948463 4.448972 6 7 8 9 10 6 C 0.000000 7 H 2.184299 0.000000 8 H 3.441887 2.493003 0.000000 9 H 2.129691 4.305658 5.013384 0.000000 10 H 1.089245 2.458146 4.305658 2.493003 0.000000 11 C 3.674664 5.305312 4.659303 2.637716 4.573116 12 C 4.218305 4.573116 2.637716 4.659303 5.305312 13 H 4.877788 4.764716 2.437224 5.614500 5.936840 14 H 4.923107 5.563232 3.718909 4.930033 6.007129 15 H 4.603262 6.007128 4.930033 3.718909 5.563232 16 H 4.043679 5.936840 5.614500 2.437224 4.764716 17 S 4.945245 5.827413 4.727923 4.727901 5.827404 18 O 6.105772 7.035939 5.646307 5.646298 7.035934 19 O 4.863396 5.578875 4.899207 4.899246 5.578890 11 12 13 14 15 11 C 0.000000 12 C 2.942437 0.000000 13 H 4.022658 1.080261 0.000000 14 H 2.705006 1.081269 1.798901 0.000000 15 H 1.081269 2.705006 3.727991 2.089395 0.000000 16 H 1.080261 4.022658 5.102850 3.727991 1.798901 17 S 3.286880 3.286885 3.890814 3.189468 3.189471 18 O 3.675683 3.675679 4.220779 3.175805 3.175815 19 O 4.189389 4.189350 4.680485 4.362967 4.363001 16 17 18 19 16 H 0.000000 17 S 3.890803 0.000000 18 O 4.220780 1.406019 0.000000 19 O 4.680543 1.404267 2.637339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351893 0.6015196 0.5910920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8061815970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.120349388898E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025906 0.000004990 0.000055306 2 6 0.000096703 -0.000007862 -0.000102340 3 6 0.000207024 0.000005014 -0.000270961 4 6 0.000207045 -0.000005022 -0.000271000 5 6 0.000096718 0.000007856 -0.000102367 6 6 -0.000025911 -0.000004989 0.000055323 7 1 -0.000013107 -0.000001162 0.000013292 8 1 0.000008617 -0.000000833 -0.000009890 9 1 0.000008623 0.000000832 -0.000009899 10 1 -0.000013106 0.000001163 0.000013292 11 6 0.000313230 0.000007874 -0.000414022 12 6 0.000313216 -0.000007882 -0.000414018 13 1 0.000026676 -0.000000612 -0.000036901 14 1 0.000033960 -0.000000574 -0.000042558 15 1 0.000033951 0.000000568 -0.000042543 16 1 0.000026690 0.000000610 -0.000036913 17 16 -0.000542147 -0.000000143 0.000930199 18 8 -0.000012781 0.000000078 0.000138091 19 8 -0.000739495 0.000000093 0.000547908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930199 RMS 0.000223830 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 = 0.005292723 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 = 9.52670 # 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 2.870839 0.729142 0.519056 2 6 0 1.917551 1.416515 -0.138483 3 6 0 0.842029 0.744158 -0.887696 4 6 0 0.842025 -0.744168 -0.887694 5 6 0 1.917541 -1.416529 -0.138475 6 6 0 2.870833 -0.729159 0.519061 7 1 0 3.665921 1.229056 1.070756 8 1 0 1.904242 2.506674 -0.145498 9 1 0 1.904224 -2.506688 -0.145484 10 1 0 3.665910 -1.229076 1.070765 11 6 0 -0.087993 -1.471154 -1.529842 12 6 0 -0.087990 1.471147 -1.529840 13 1 0 -0.097143 2.551324 -1.535992 14 1 0 -0.895731 1.044308 -2.108186 15 1 0 -0.895729 -1.044313 -2.108192 16 1 0 -0.097151 -2.551332 -1.535993 17 16 0 -2.021503 -0.000010 0.715432 18 8 0 -3.158224 0.000005 -0.112063 19 8 0 -1.694103 0.000055 2.081034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468855 1.473137 0.000000 4 C 2.875008 2.527177 1.488326 0.000000 5 C 2.438243 2.833044 2.527177 1.473137 0.000000 6 C 1.458301 2.438243 2.875008 2.468855 1.346698 7 H 1.089240 2.134057 3.470594 3.962768 3.393847 8 H 2.129686 1.090263 2.187606 3.499590 3.923232 9 H 3.441882 3.923232 3.499590 2.187606 1.090263 10 H 2.184294 3.393847 3.962768 3.470594 2.134057 11 C 4.218290 3.781101 2.486946 1.343800 2.441527 12 C 3.674672 2.441527 1.343800 2.486946 3.781101 13 H 4.043821 2.701817 2.137331 3.487492 4.664318 14 H 4.603126 3.454391 2.144643 2.776336 4.224923 15 H 4.922866 4.224923 2.776336 2.144643 3.454391 16 H 4.877878 4.664318 3.487492 2.137331 2.701817 17 S 4.950276 4.272219 3.365058 3.365052 4.272206 18 O 6.105698 5.269790 4.142148 4.142148 5.269787 19 O 4.879553 4.469526 3.974797 3.974816 4.469553 6 7 8 9 10 6 C 0.000000 7 H 2.184294 0.000000 8 H 3.441882 2.493009 0.000000 9 H 2.129686 4.305647 5.013362 0.000000 10 H 1.089240 2.458133 4.305647 2.493009 0.000000 11 C 3.674672 5.305292 4.659241 2.637747 4.573134 12 C 4.218290 4.573134 2.637747 4.659241 5.305292 13 H 4.877878 4.764890 2.437419 5.614488 5.936934 14 H 4.922866 5.563135 3.718939 4.929657 6.006877 15 H 4.603126 6.006877 4.929657 3.718939 5.563134 16 H 4.043821 5.936934 5.614488 2.437419 4.764890 17 S 4.950269 5.829550 4.736680 4.736659 5.829540 18 O 6.105696 7.034101 5.649165 5.649160 7.034098 19 O 4.879565 5.591151 4.918198 4.918241 5.591167 11 12 13 14 15 11 C 0.000000 12 C 2.942301 0.000000 13 H 4.022494 1.080234 0.000000 14 H 2.704528 1.081259 1.798957 0.000000 15 H 1.081259 2.704528 3.727433 2.088621 0.000000 16 H 1.080234 4.022494 5.102656 3.727433 1.798957 17 S 3.308168 3.308175 3.909140 3.214153 3.214154 18 O 3.687916 3.687911 4.231669 3.192797 3.192806 19 O 4.216927 4.216885 4.705543 4.390606 4.390640 16 17 18 19 16 H 0.000000 17 S 3.909128 0.000000 18 O 4.231673 1.406016 0.000000 19 O 4.705604 1.404301 2.636916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264261 0.5998113 0.5881342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5209642449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.121337797059E-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=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023489 0.000004840 0.000049908 2 6 0.000093750 -0.000007658 -0.000099234 3 6 0.000199923 0.000004956 -0.000260277 4 6 0.000199917 -0.000004968 -0.000260261 5 6 0.000093759 0.000007655 -0.000099229 6 6 -0.000023474 -0.000004842 0.000049881 7 1 -0.000012469 -0.000001128 0.000012326 8 1 0.000008322 -0.000000809 -0.000009530 9 1 0.000008319 0.000000809 -0.000009523 10 1 -0.000012468 0.000001127 0.000012326 11 6 0.000302358 0.000007595 -0.000396457 12 6 0.000302325 -0.000007611 -0.000396417 13 1 0.000025709 -0.000000574 -0.000035219 14 1 0.000032959 -0.000000474 -0.000040722 15 1 0.000032972 0.000000477 -0.000040742 16 1 0.000025702 0.000000574 -0.000035213 17 16 -0.000525683 -0.000000153 0.000900564 18 8 -0.000006251 0.000000082 0.000131189 19 8 -0.000722182 0.000000100 0.000526632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900564 RMS 0.000216429 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 = 0.005492447 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 = 9.77100 # 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 2.870399 0.729143 0.520486 2 6 0 1.920003 1.416506 -0.141235 3 6 0 0.847456 0.744146 -0.894716 4 6 0 0.847453 -0.744157 -0.894715 5 6 0 1.919992 -1.416520 -0.141226 6 6 0 2.870393 -0.729161 0.520491 7 1 0 3.663161 1.229050 1.075511 8 1 0 1.906914 2.506662 -0.148589 9 1 0 1.906894 -2.506677 -0.148573 10 1 0 3.663150 -1.229070 1.075521 11 6 0 -0.079922 -1.471090 -1.540688 12 6 0 -0.079919 1.471082 -1.540684 13 1 0 -0.088952 2.551232 -1.547315 14 1 0 -0.885830 1.043945 -2.121340 15 1 0 -0.885826 -1.043949 -2.121349 16 1 0 -0.088960 -2.551239 -1.547317 17 16 0 -2.026785 -0.000012 0.724460 18 8 0 -3.158619 0.000007 -0.109709 19 8 0 -1.708691 0.000057 2.092297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468869 1.473145 0.000000 4 C 2.875015 2.527164 1.488303 0.000000 5 C 2.438238 2.833026 2.527164 1.473145 0.000000 6 C 1.458304 2.438238 2.875015 2.468869 1.346697 7 H 1.089235 2.134060 3.470608 3.962770 3.393837 8 H 2.129680 1.090260 2.187606 3.499569 3.923211 9 H 3.441876 3.923211 3.499569 2.187606 1.090260 10 H 2.184289 3.393837 3.962770 3.470608 2.134060 11 C 4.218276 3.781055 2.486881 1.343777 2.441542 12 C 3.674680 2.441542 1.343777 2.486881 3.781055 13 H 4.043954 2.701956 2.137359 3.487453 4.664332 14 H 4.602998 3.454318 2.144473 2.776002 4.224615 15 H 4.922639 4.224615 2.776001 2.144473 3.454318 16 H 4.877963 4.664333 3.487453 2.137360 2.701956 17 S 4.955369 4.281715 3.381829 3.381823 4.281700 18 O 6.105558 5.272557 4.149532 4.149533 5.272554 19 O 4.895940 4.490257 4.001225 4.001245 4.490285 6 7 8 9 10 6 C 0.000000 7 H 2.184289 0.000000 8 H 3.441876 2.493014 0.000000 9 H 2.129680 4.305637 5.013339 0.000000 10 H 1.089235 2.458119 4.305637 2.493014 0.000000 11 C 3.674680 5.305273 4.659181 2.637776 4.573151 12 C 4.218276 4.573151 2.637776 4.659181 5.305273 13 H 4.877962 4.765054 2.437602 5.614474 5.937021 14 H 4.922639 5.563042 3.718966 4.929303 6.006641 15 H 4.602998 6.006640 4.929303 3.718966 5.563042 16 H 4.043954 5.937021 5.614474 2.437602 4.765054 17 S 4.955362 5.831751 4.745484 4.745460 5.831740 18 O 6.105556 7.032210 5.651942 5.651937 7.032207 19 O 4.895952 5.603666 4.937332 4.937375 5.603684 11 12 13 14 15 11 C 0.000000 12 C 2.942172 0.000000 13 H 4.022337 1.080208 0.000000 14 H 2.704079 1.081249 1.799009 0.000000 15 H 1.081249 2.704078 3.726909 2.087894 0.000000 16 H 1.080208 4.022337 5.102471 3.726909 1.799009 17 S 3.329450 3.329457 3.927468 3.238858 3.238861 18 O 3.700027 3.700019 4.242442 3.209678 3.209693 19 O 4.244495 4.244451 4.730626 4.418318 4.418356 16 17 18 19 16 H 0.000000 17 S 3.927455 0.000000 18 O 4.242450 1.406017 0.000000 19 O 4.730690 1.404336 2.636497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178464 0.5980784 0.5851861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2378533742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.122291999796E-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=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021295 0.000004677 0.000044897 2 6 0.000090913 -0.000007462 -0.000096265 3 6 0.000192986 0.000004892 -0.000249931 4 6 0.000193008 -0.000004900 -0.000249968 5 6 0.000090929 0.000007457 -0.000096292 6 6 -0.000021301 -0.000004676 0.000044913 7 1 -0.000011881 -0.000001093 0.000011428 8 1 0.000008034 -0.000000788 -0.000009181 9 1 0.000008042 0.000000787 -0.000009192 10 1 -0.000011879 0.000001095 0.000011426 11 6 0.000291637 0.000007366 -0.000379469 12 6 0.000291620 -0.000007373 -0.000379462 13 1 0.000024753 -0.000000542 -0.000033606 14 1 0.000031966 -0.000000394 -0.000038962 15 1 0.000031958 0.000000388 -0.000038947 16 1 0.000024766 0.000000541 -0.000033617 17 16 -0.000509280 -0.000000165 0.000871700 18 8 0.000000139 0.000000086 0.000124772 19 8 -0.000705114 0.000000106 0.000505755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871700 RMS 0.000209219 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 = 0.005718062 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 = 10.01530 # 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 2.869997 0.729144 0.521828 2 6 0 1.922468 1.416496 -0.144000 3 6 0 0.852887 0.744134 -0.901699 4 6 0 0.852884 -0.744145 -0.901698 5 6 0 1.922458 -1.416511 -0.143993 6 6 0 2.869992 -0.729162 0.521832 7 1 0 3.660457 1.229043 1.080124 8 1 0 1.909591 2.506651 -0.151678 9 1 0 1.909574 -2.506665 -0.151665 10 1 0 3.660447 -1.229063 1.080133 11 6 0 -0.071862 -1.471027 -1.551442 12 6 0 -0.071859 1.471019 -1.551439 13 1 0 -0.080782 2.551143 -1.558511 14 1 0 -0.875919 1.043601 -2.134432 15 1 0 -0.875917 -1.043606 -2.134440 16 1 0 -0.080789 -2.551151 -1.558513 17 16 0 -2.032078 -0.000014 0.733506 18 8 0 -3.158905 0.000009 -0.107419 19 8 0 -1.723441 0.000059 2.103547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468884 1.473153 0.000000 4 C 2.875022 2.527150 1.488279 0.000000 5 C 2.438234 2.833007 2.527150 1.473153 0.000000 6 C 1.458306 2.438234 2.875022 2.468884 1.346697 7 H 1.089230 2.134064 3.470621 3.962772 3.393827 8 H 2.129676 1.090257 2.187606 3.499548 3.923190 9 H 3.441870 3.923190 3.499548 2.187606 1.090257 10 H 2.184283 3.393827 3.962772 3.470621 2.134064 11 C 4.218262 3.781010 2.486819 1.343756 2.441556 12 C 3.674688 2.441556 1.343756 2.486819 3.781010 13 H 4.044080 2.702087 2.137386 3.487414 4.664344 14 H 4.602878 3.454249 2.144314 2.775685 4.224324 15 H 4.922426 4.224323 2.775685 2.144314 3.454249 16 H 4.878042 4.664344 3.487414 2.137386 2.702087 17 S 4.960526 4.291264 3.398628 3.398621 4.291250 18 O 6.105347 5.275237 4.156811 4.156813 5.275236 19 O 4.912543 4.511143 4.027731 4.027752 4.511174 6 7 8 9 10 6 C 0.000000 7 H 2.184283 0.000000 8 H 3.441870 2.493020 0.000000 9 H 2.129676 4.305626 5.013316 0.000000 10 H 1.089230 2.458106 4.305626 2.493020 0.000000 11 C 3.674688 5.305255 4.659122 2.637804 4.573168 12 C 4.218262 4.573168 2.637804 4.659122 5.305255 13 H 4.878042 4.765209 2.437774 5.614459 5.937103 14 H 4.922426 5.562955 3.718991 4.928968 6.006417 15 H 4.602878 6.006417 4.928968 3.718991 5.562955 16 H 4.044081 5.937104 5.614459 2.437774 4.765209 17 S 4.960519 5.834011 4.754331 4.754308 5.834000 18 O 6.105346 7.030255 5.654632 5.654631 7.030254 19 O 4.912557 5.616419 4.956608 4.956656 5.616438 11 12 13 14 15 11 C 0.000000 12 C 2.942047 0.000000 13 H 4.022187 1.080184 0.000000 14 H 2.703653 1.081240 1.799058 0.000000 15 H 1.081240 2.703653 3.726413 2.087207 0.000000 16 H 1.080183 4.022186 5.102294 3.726413 1.799058 17 S 3.350719 3.350726 3.945794 3.263572 3.263573 18 O 3.712006 3.711996 4.253092 3.226436 3.226450 19 O 4.272090 4.272044 4.755735 4.446092 4.446129 16 17 18 19 16 H 0.000000 17 S 3.945780 0.000000 18 O 4.253104 1.406021 0.000000 19 O 4.755803 1.404375 2.636082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094495 0.5963218 0.5822484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9569229137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.123212787612E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019313 0.000004535 0.000040272 2 6 0.000088160 -0.000007272 -0.000093422 3 6 0.000186188 0.000004803 -0.000239922 4 6 0.000186182 -0.000004815 -0.000239905 5 6 0.000088171 0.000007270 -0.000093418 6 6 -0.000019296 -0.000004537 0.000040244 7 1 -0.000011324 -0.000001066 0.000010579 8 1 0.000007771 -0.000000767 -0.000008874 9 1 0.000007767 0.000000767 -0.000008867 10 1 -0.000011324 0.000001065 0.000010579 11 6 0.000281009 0.000007138 -0.000362950 12 6 0.000280974 -0.000007152 -0.000362907 13 1 0.000023822 -0.000000516 -0.000032063 14 1 0.000030929 -0.000000320 -0.000037199 15 1 0.000030941 0.000000324 -0.000037217 16 1 0.000023816 0.000000515 -0.000032060 17 16 -0.000492785 -0.000000175 0.000843288 18 8 0.000006411 0.000000090 0.000118659 19 8 -0.000688100 0.000000112 0.000485185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843288 RMS 0.000202124 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 = 0.005962808 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 = 10.25960 # 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 2.869634 0.729145 0.523083 2 6 0 1.924948 1.416487 -0.146784 3 6 0 0.858320 0.744122 -0.908646 4 6 0 0.858317 -0.744133 -0.908645 5 6 0 1.924938 -1.416501 -0.146777 6 6 0 2.869628 -0.729163 0.523088 7 1 0 3.657809 1.229037 1.084598 8 1 0 1.912279 2.506639 -0.154774 9 1 0 1.912261 -2.506653 -0.154759 10 1 0 3.657798 -1.229057 1.084607 11 6 0 -0.063816 -1.470967 -1.562105 12 6 0 -0.063815 1.470959 -1.562100 13 1 0 -0.072637 2.551057 -1.569580 14 1 0 -0.866011 1.043275 -2.147446 15 1 0 -0.866007 -1.043280 -2.147457 16 1 0 -0.072642 -2.551065 -1.569585 17 16 0 -2.037377 -0.000016 0.742569 18 8 0 -3.159077 0.000011 -0.105195 19 8 0 -1.738356 0.000062 2.114783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468898 1.473161 0.000000 4 C 2.875029 2.527135 1.488255 0.000000 5 C 2.438229 2.832988 2.527135 1.473161 0.000000 6 C 1.458308 2.438229 2.875029 2.468898 1.346696 7 H 1.089225 2.134068 3.470634 3.962773 3.393817 8 H 2.129671 1.090255 2.187606 3.499525 3.923168 9 H 3.441863 3.923168 3.499525 2.187606 1.090255 10 H 2.184277 3.393817 3.962773 3.470634 2.134068 11 C 4.218250 3.780966 2.486757 1.343736 2.441570 12 C 3.674697 2.441570 1.343736 2.486757 3.780966 13 H 4.044201 2.702211 2.137412 3.487376 4.664354 14 H 4.602765 3.454184 2.144163 2.775385 4.224047 15 H 4.922223 4.224047 2.775385 2.144163 3.454184 16 H 4.878117 4.664354 3.487376 2.137412 2.702211 17 S 4.965743 4.300866 3.415451 3.415444 4.300849 18 O 6.105057 5.277826 4.163978 4.163981 5.277826 19 O 4.929365 4.532190 4.054315 4.054337 4.532221 6 7 8 9 10 6 C 0.000000 7 H 2.184277 0.000000 8 H 3.441863 2.493026 0.000000 9 H 2.129671 4.305615 5.013292 0.000000 10 H 1.089225 2.458094 4.305615 2.493026 0.000000 11 C 3.674697 5.305238 4.659064 2.637831 4.573185 12 C 4.218250 4.573185 2.637831 4.659064 5.305238 13 H 4.878117 4.765357 2.437938 5.614443 5.937181 14 H 4.922224 5.562873 3.719015 4.928649 6.006206 15 H 4.602765 6.006205 4.928649 3.719016 5.562873 16 H 4.044201 5.937181 5.614443 2.437939 4.765357 17 S 4.965735 5.836325 4.763226 4.763199 5.836313 18 O 6.105057 7.028232 5.657234 5.657234 7.028230 19 O 4.929379 5.629410 4.976038 4.976087 5.629429 11 12 13 14 15 11 C 0.000000 12 C 2.941925 0.000000 13 H 4.022041 1.080161 0.000000 14 H 2.703248 1.081232 1.799105 0.000000 15 H 1.081232 2.703248 3.725941 2.086555 0.000000 16 H 1.080160 4.022041 5.102123 3.725941 1.799105 17 S 3.371967 3.371974 3.964115 3.288273 3.288276 18 O 3.723843 3.723830 4.263611 3.243045 3.243064 19 O 4.299711 4.299662 4.780871 4.473910 4.473952 16 17 18 19 16 H 0.000000 17 S 3.964100 0.000000 18 O 4.263626 1.406028 0.000000 19 O 4.780943 1.404416 2.635668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012351 0.5945422 0.5793223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6782428942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.124100637528E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-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=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017442 0.000004426 0.000035866 2 6 0.000085446 -0.000007098 -0.000090600 3 6 0.000179401 0.000004737 -0.000230042 4 6 0.000179420 -0.000004743 -0.000230079 5 6 0.000085459 0.000007092 -0.000090624 6 6 -0.000017446 -0.000004426 0.000035877 7 1 -0.000010794 -0.000001035 0.000009772 8 1 0.000007508 -0.000000749 -0.000008563 9 1 0.000007516 0.000000748 -0.000008573 10 1 -0.000010792 0.000001037 0.000009769 11 6 0.000270362 0.000006935 -0.000346687 12 6 0.000270340 -0.000006941 -0.000346673 13 1 0.000022873 -0.000000494 -0.000030549 14 1 0.000029887 -0.000000265 -0.000035490 15 1 0.000029880 0.000000257 -0.000035477 16 1 0.000022886 0.000000493 -0.000030558 17 16 -0.000476182 -0.000000188 0.000815160 18 8 0.000012677 0.000000097 0.000112741 19 8 -0.000671000 0.000000116 0.000464730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815160 RMS 0.000195093 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 = 0.006242971 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 = 10.50390 # 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 2.869307 0.729146 0.524253 2 6 0 1.927443 1.416477 -0.149586 3 6 0 0.863753 0.744109 -0.915555 4 6 0 0.863750 -0.744121 -0.915555 5 6 0 1.927434 -1.416492 -0.149580 6 6 0 2.869302 -0.729163 0.524257 7 1 0 3.655214 1.229031 1.088934 8 1 0 1.914978 2.506627 -0.157877 9 1 0 1.914962 -2.506641 -0.157865 10 1 0 3.655204 -1.229050 1.088942 11 6 0 -0.055790 -1.470908 -1.572674 12 6 0 -0.055789 1.470899 -1.572668 13 1 0 -0.064520 2.550974 -1.580526 14 1 0 -0.856113 1.042963 -2.160375 15 1 0 -0.856108 -1.042969 -2.160385 16 1 0 -0.064524 -2.550982 -1.580532 17 16 0 -2.042680 -0.000018 0.751650 18 8 0 -3.159125 0.000013 -0.103038 19 8 0 -1.753442 0.000065 2.126004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346696 0.000000 3 C 2.468911 1.473168 0.000000 4 C 2.875034 2.527119 1.488230 0.000000 5 C 2.438224 2.832968 2.527119 1.473168 0.000000 6 C 1.458309 2.438224 2.875034 2.468911 1.346696 7 H 1.089219 2.134072 3.470646 3.962773 3.393807 8 H 2.129667 1.090252 2.187606 3.499502 3.923147 9 H 3.441857 3.923147 3.499502 2.187606 1.090252 10 H 2.184271 3.393807 3.962773 3.470646 2.134072 11 C 4.218238 3.780923 2.486697 1.343718 2.441585 12 C 3.674706 2.441585 1.343718 2.486697 3.780923 13 H 4.044316 2.702330 2.137437 3.487337 4.664362 14 H 4.602658 3.454123 2.144021 2.775099 4.223783 15 H 4.922031 4.223783 2.775098 2.144021 3.454123 16 H 4.878189 4.664362 3.487337 2.137437 2.702330 17 S 4.971017 4.310517 3.432295 3.432288 4.310501 18 O 6.104680 5.280314 4.171020 4.171024 5.280316 19 O 4.946410 4.553400 4.080979 4.081003 4.553434 6 7 8 9 10 6 C 0.000000 7 H 2.184271 0.000000 8 H 3.441857 2.493032 0.000000 9 H 2.129667 4.305604 5.013268 0.000000 10 H 1.089219 2.458081 4.305604 2.493032 0.000000 11 C 3.674706 5.305221 4.659008 2.637857 4.573202 12 C 4.218238 4.573202 2.637857 4.659008 5.305221 13 H 4.878189 4.765498 2.438095 5.614426 5.937255 14 H 4.922032 5.562796 3.719039 4.928345 6.006004 15 H 4.602658 6.006004 4.928345 3.719039 5.562796 16 H 4.044316 5.937255 5.614426 2.438096 4.765498 17 S 4.971009 5.838691 4.772165 4.772138 5.838679 18 O 6.104681 7.026129 5.659738 5.659742 7.026130 19 O 4.946426 5.642644 4.995625 4.995680 5.642666 11 12 13 14 15 11 C 0.000000 12 C 2.941806 0.000000 13 H 4.021898 1.080139 0.000000 14 H 2.702860 1.081224 1.799150 0.000000 15 H 1.081224 2.702860 3.725489 2.085931 0.000000 16 H 1.080139 4.021898 5.101956 3.725489 1.799150 17 S 3.393188 3.393197 3.982426 3.312950 3.312951 18 O 3.735522 3.735507 4.273985 3.259485 3.259505 19 O 4.327354 4.327303 4.806034 4.501764 4.501806 16 17 18 19 16 H 0.000000 17 S 3.982410 0.000000 18 O 4.274005 1.406037 0.000000 19 O 4.806110 1.404460 2.635256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932031 0.5927404 0.5764084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4018852234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.124955790644E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015672 0.000004311 0.000031707 2 6 0.000082740 -0.000006917 -0.000087818 3 6 0.000172629 0.000004635 -0.000220303 4 6 0.000172631 -0.000004646 -0.000220298 5 6 0.000082764 0.000006916 -0.000087832 6 6 -0.000015663 -0.000004311 0.000031692 7 1 -0.000010274 -0.000001009 0.000008991 8 1 0.000007261 -0.000000730 -0.000008281 9 1 0.000007263 0.000000730 -0.000008280 10 1 -0.000010274 0.000001009 0.000008992 11 6 0.000259652 0.000006719 -0.000330636 12 6 0.000259618 -0.000006734 -0.000330597 13 1 0.000021947 -0.000000474 -0.000029085 14 1 0.000028796 -0.000000209 -0.000033766 15 1 0.000028803 0.000000212 -0.000033777 16 1 0.000021946 0.000000473 -0.000029086 17 16 -0.000459432 -0.000000202 0.000787149 18 8 0.000018977 0.000000107 0.000106939 19 8 -0.000653710 0.000000121 0.000444289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787149 RMS 0.000188084 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 = 0.006553520 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 = 10.74820 # 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 2.869019 0.729146 0.525336 2 6 0 1.929955 1.416467 -0.152410 3 6 0 0.869184 0.744096 -0.922428 4 6 0 0.869182 -0.744108 -0.922428 5 6 0 1.929947 -1.416482 -0.152404 6 6 0 2.869014 -0.729164 0.525340 7 1 0 3.652676 1.229024 1.093132 8 1 0 1.917691 2.506614 -0.160994 9 1 0 1.917675 -2.506629 -0.160982 10 1 0 3.652667 -1.229044 1.093140 11 6 0 -0.047787 -1.470849 -1.583145 12 6 0 -0.047788 1.470840 -1.583138 13 1 0 -0.056435 2.550892 -1.591348 14 1 0 -0.846236 1.042663 -2.173204 15 1 0 -0.846230 -1.042670 -2.173216 16 1 0 -0.056437 -2.550901 -1.591355 17 16 0 -2.047984 -0.000020 0.760749 18 8 0 -3.159039 0.000016 -0.100954 19 8 0 -1.768705 0.000068 2.137209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468924 1.473175 0.000000 4 C 2.875039 2.527103 1.488204 0.000000 5 C 2.438219 2.832949 2.527103 1.473175 0.000000 6 C 1.458310 2.438219 2.875039 2.468924 1.346697 7 H 1.089214 2.134075 3.470657 3.962773 3.393797 8 H 2.129664 1.090250 2.187605 3.499478 3.923125 9 H 3.441850 3.923125 3.499478 2.187605 1.090250 10 H 2.184265 3.393797 3.962773 3.470657 2.134075 11 C 4.218226 3.780881 2.486638 1.343701 2.441599 12 C 3.674716 2.441599 1.343701 2.486638 3.780881 13 H 4.044427 2.702444 2.137460 3.487298 4.664368 14 H 4.602557 3.454066 2.143886 2.774825 4.223531 15 H 4.921848 4.223531 2.774824 2.143886 3.454066 16 H 4.878257 4.664368 3.487298 2.137460 2.702445 17 S 4.976347 4.320220 3.449155 3.449147 4.320202 18 O 6.104208 5.282693 4.177925 4.177931 5.282697 19 O 4.963686 4.574782 4.107726 4.107752 4.574818 6 7 8 9 10 6 C 0.000000 7 H 2.184265 0.000000 8 H 3.441850 2.493039 0.000000 9 H 2.129664 4.305594 5.013243 0.000000 10 H 1.089214 2.458069 4.305594 2.493039 0.000000 11 C 3.674716 5.305205 4.658952 2.637883 4.573219 12 C 4.218226 4.573219 2.637883 4.658952 5.305205 13 H 4.878257 4.765634 2.438246 5.614408 5.937325 14 H 4.921849 5.562723 3.719063 4.928054 6.005812 15 H 4.602557 6.005812 4.928053 3.719063 5.562723 16 H 4.044427 5.937325 5.614408 2.438246 4.765634 17 S 4.976338 5.841110 4.781152 4.781122 5.841096 18 O 6.104210 7.023942 5.662140 5.662146 7.023944 19 O 4.963702 5.656130 5.015379 5.015437 5.656153 11 12 13 14 15 11 C 0.000000 12 C 2.941689 0.000000 13 H 4.021759 1.080118 0.000000 14 H 2.702487 1.081218 1.799193 0.000000 15 H 1.081218 2.702486 3.725055 2.085333 0.000000 16 H 1.080118 4.021759 5.101793 3.725055 1.799193 17 S 3.414376 3.414385 4.000723 3.337584 3.337587 18 O 3.747028 3.747009 4.284203 3.275727 3.275752 19 O 4.355018 4.354963 4.831222 4.529637 4.529683 16 17 18 19 16 H 0.000000 17 S 4.000706 0.000000 18 O 4.284228 1.406050 0.000000 19 O 4.831303 1.404506 2.634844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853539 0.5909169 0.5735077 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279230008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.125778321597E-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=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013945 0.000004202 0.000027705 2 6 0.000080060 -0.000006739 -0.000085048 3 6 0.000165781 0.000004543 -0.000210565 4 6 0.000165794 -0.000004555 -0.000210587 5 6 0.000080075 0.000006736 -0.000085064 6 6 -0.000013942 -0.000004201 0.000027704 7 1 -0.000009761 -0.000000981 0.000008240 8 1 0.000007010 -0.000000711 -0.000007989 9 1 0.000007012 0.000000711 -0.000007992 10 1 -0.000009761 0.000000982 0.000008239 11 6 0.000248844 0.000006511 -0.000314700 12 6 0.000248810 -0.000006520 -0.000314671 13 1 0.000020999 -0.000000456 -0.000027627 14 1 0.000027685 -0.000000164 -0.000032072 15 1 0.000027687 0.000000162 -0.000032072 16 1 0.000021005 0.000000455 -0.000027632 17 16 -0.000442522 -0.000000215 0.000759129 18 8 0.000025338 0.000000111 0.000101222 19 8 -0.000636167 0.000000129 0.000423782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759129 RMS 0.000181071 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 = 0.006904695 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 = 10.99250 # 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 2.868772 0.729147 0.526332 2 6 0 1.932484 1.416457 -0.155256 3 6 0 0.874612 0.744083 -0.929260 4 6 0 0.874610 -0.744095 -0.929261 5 6 0 1.932476 -1.416472 -0.155251 6 6 0 2.868767 -0.729164 0.526335 7 1 0 3.650198 1.229018 1.097189 8 1 0 1.920419 2.506602 -0.164127 9 1 0 1.920404 -2.506617 -0.164116 10 1 0 3.650189 -1.229038 1.097197 11 6 0 -0.039814 -1.470791 -1.593513 12 6 0 -0.039815 1.470782 -1.593505 13 1 0 -0.048386 2.550812 -1.602044 14 1 0 -0.836388 1.042376 -2.185923 15 1 0 -0.836381 -1.042383 -2.185936 16 1 0 -0.048387 -2.550822 -1.602052 17 16 0 -2.053288 -0.000023 0.769869 18 8 0 -3.158808 0.000019 -0.098949 19 8 0 -1.784154 0.000071 2.148397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346697 0.000000 3 C 2.468936 1.473181 0.000000 4 C 2.875043 2.527087 1.488178 0.000000 5 C 2.438214 2.832930 2.527087 1.473181 0.000000 6 C 1.458311 2.438214 2.875043 2.468936 1.346697 7 H 1.089209 2.134079 3.470668 3.962772 3.393788 8 H 2.129660 1.090248 2.187605 3.499454 3.923103 9 H 3.441844 3.923103 3.499454 2.187605 1.090248 10 H 2.184259 3.393788 3.962772 3.470668 2.134079 11 C 4.218215 3.780839 2.486579 1.343685 2.441614 12 C 3.674726 2.441613 1.343685 2.486579 3.780839 13 H 4.044534 2.702554 2.137483 3.487259 4.664373 14 H 4.602461 3.454012 2.143759 2.774562 4.223289 15 H 4.921674 4.223289 2.774561 2.143758 3.454012 16 H 4.878322 4.664373 3.487259 2.137483 2.702555 17 S 4.981734 4.329972 3.466026 3.466017 4.329953 18 O 6.103632 5.284952 4.184677 4.184685 5.284959 19 O 4.981202 4.596343 4.134558 4.134585 4.596382 6 7 8 9 10 6 C 0.000000 7 H 2.184259 0.000000 8 H 3.441844 2.493045 0.000000 9 H 2.129660 4.305583 5.013219 0.000000 10 H 1.089209 2.458056 4.305583 2.493045 0.000000 11 C 3.674726 5.305190 4.658897 2.637909 4.573236 12 C 4.218215 4.573236 2.637909 4.658896 5.305190 13 H 4.878322 4.765765 2.438391 5.614389 5.937392 14 H 4.921674 5.562654 3.719087 4.927774 6.005628 15 H 4.602461 6.005628 4.927774 3.719087 5.562654 16 H 4.044534 5.937392 5.614389 2.438391 4.765766 17 S 4.981725 5.843581 4.790185 4.790154 5.843567 18 O 6.103634 7.021663 5.664429 5.664439 7.021665 19 O 4.981219 5.669880 5.035308 5.035370 5.669905 11 12 13 14 15 11 C 0.000000 12 C 2.941573 0.000000 13 H 4.021622 1.080098 0.000000 14 H 2.702127 1.081212 1.799234 0.000000 15 H 1.081212 2.702126 3.724637 2.084758 0.000000 16 H 1.080098 4.021622 5.101634 3.724637 1.799234 17 S 3.435522 3.435532 4.019000 3.362163 3.362165 18 O 3.758341 3.758318 4.294248 3.291747 3.291774 19 O 4.382699 4.382641 4.856437 4.557520 4.557568 16 17 18 19 16 H 0.000000 17 S 4.018982 0.000000 18 O 4.294279 1.406064 0.000000 19 O 4.856523 1.404555 2.634433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776884 0.5890722 0.5706210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564313877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.126568199319E-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=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012242 0.000004092 0.000023862 2 6 0.000077364 -0.000006557 -0.000082266 3 6 0.000158869 0.000004441 -0.000200848 4 6 0.000158884 -0.000004452 -0.000200869 5 6 0.000077377 0.000006555 -0.000082275 6 6 -0.000012235 -0.000004094 0.000023850 7 1 -0.000009249 -0.000000954 0.000007508 8 1 0.000006762 -0.000000693 -0.000007704 9 1 0.000006762 0.000000692 -0.000007705 10 1 -0.000009247 0.000000952 0.000007505 11 6 0.000237910 0.000006292 -0.000298844 12 6 0.000237881 -0.000006299 -0.000298818 13 1 0.000020052 -0.000000439 -0.000026192 14 1 0.000026539 -0.000000119 -0.000030378 15 1 0.000026543 0.000000121 -0.000030383 16 1 0.000020051 0.000000438 -0.000026192 17 16 -0.000425476 -0.000000226 0.000731042 18 8 0.000031773 0.000000113 0.000095553 19 8 -0.000618319 0.000000137 0.000403153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731042 RMS 0.000174040 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 = 0.007302373 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 = 11.23680 # 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 2.868569 0.729147 0.527236 2 6 0 1.935032 1.416448 -0.158127 3 6 0 0.880033 0.744070 -0.936051 4 6 0 0.880032 -0.744082 -0.936052 5 6 0 1.935024 -1.416463 -0.158121 6 6 0 2.868564 -0.729165 0.527239 7 1 0 3.647786 1.229012 1.101100 8 1 0 1.923164 2.506590 -0.167278 9 1 0 1.923150 -2.506605 -0.167267 10 1 0 3.647777 -1.229032 1.101108 11 6 0 -0.031875 -1.470734 -1.603774 12 6 0 -0.031877 1.470725 -1.603765 13 1 0 -0.040378 2.550735 -1.612611 14 1 0 -0.826582 1.042098 -2.198519 15 1 0 -0.826574 -1.042105 -2.198533 16 1 0 -0.040378 -2.550744 -1.612621 17 16 0 -2.058590 -0.000026 0.779009 18 8 0 -3.158418 0.000022 -0.097030 19 8 0 -1.799798 0.000075 2.159568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468948 1.473187 0.000000 4 C 2.875046 2.527070 1.488152 0.000000 5 C 2.438208 2.832910 2.527070 1.473187 0.000000 6 C 1.458311 2.438208 2.875046 2.468948 1.346698 7 H 1.089204 2.134083 3.470678 3.962771 3.393778 8 H 2.129658 1.090245 2.187604 3.499430 3.923081 9 H 3.441837 3.923081 3.499430 2.187604 1.090245 10 H 2.184252 3.393778 3.962771 3.470678 2.134083 11 C 4.218205 3.780798 2.486521 1.343670 2.441628 12 C 3.674736 2.441628 1.343670 2.486521 3.780798 13 H 4.044638 2.702661 2.137505 3.487220 4.664376 14 H 4.602370 3.453961 2.143637 2.774309 4.223057 15 H 4.921506 4.223056 2.774309 2.143637 3.453961 16 H 4.878385 4.664376 3.487220 2.137505 2.702661 17 S 4.987181 4.339773 3.482903 3.482894 4.339753 18 O 6.102941 5.287081 4.191259 4.191268 5.287089 19 O 4.998970 4.618092 4.161476 4.161505 4.618134 6 7 8 9 10 6 C 0.000000 7 H 2.184253 0.000000 8 H 3.441837 2.493052 0.000000 9 H 2.129658 4.305573 5.013195 0.000000 10 H 1.089204 2.458044 4.305573 2.493052 0.000000 11 C 3.674736 5.305175 4.658842 2.637935 4.573253 12 C 4.218205 4.573253 2.637935 4.658842 5.305174 13 H 4.878385 4.765892 2.438531 5.614369 5.937456 14 H 4.921507 5.562588 3.719110 4.927505 6.005452 15 H 4.602370 6.005451 4.927504 3.719110 5.562588 16 H 4.044638 5.937456 5.614369 2.438532 4.765893 17 S 4.987171 5.846110 4.799265 4.799232 5.846095 18 O 6.102945 7.019283 5.666595 5.666608 7.019287 19 O 4.998989 5.683908 5.055421 5.055487 5.683935 11 12 13 14 15 11 C 0.000000 12 C 2.941459 0.000000 13 H 4.021488 1.080080 0.000000 14 H 2.701779 1.081207 1.799274 0.000000 15 H 1.081207 2.701778 3.724232 2.084204 0.000000 16 H 1.080080 4.021487 5.101479 3.724233 1.799274 17 S 3.456618 3.456629 4.037252 3.386670 3.386672 18 O 3.769439 3.769413 4.304102 3.307512 3.307543 19 O 4.410394 4.410333 4.881676 4.585399 4.585450 16 17 18 19 16 H 0.000000 17 S 4.037231 0.000000 18 O 4.304137 1.406082 0.000000 19 O 4.881767 1.404606 2.634024 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702079 0.5872067 0.5677489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874899791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.127325339593E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010521 0.000003972 0.000020124 2 6 0.000074637 -0.000006366 -0.000079426 3 6 0.000151892 0.000004330 -0.000191133 4 6 0.000151900 -0.000004336 -0.000191150 5 6 0.000074651 0.000006360 -0.000079442 6 6 -0.000010517 -0.000003974 0.000020120 7 1 -0.000008730 -0.000000925 0.000006791 8 1 0.000006515 -0.000000673 -0.000007423 9 1 0.000006518 0.000000673 -0.000007424 10 1 -0.000008730 0.000000926 0.000006793 11 6 0.000226838 0.000006066 -0.000283033 12 6 0.000226810 -0.000006074 -0.000283005 13 1 0.000019096 -0.000000422 -0.000024775 14 1 0.000025366 -0.000000083 -0.000028697 15 1 0.000025367 0.000000081 -0.000028698 16 1 0.000019103 0.000000421 -0.000024780 17 16 -0.000408341 -0.000000239 0.000702853 18 8 0.000038292 0.000000119 0.000089926 19 8 -0.000600144 0.000000145 0.000382378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702853 RMS 0.000166983 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 = 0.007754138 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 = 11.48110 # 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 2.868413 0.729147 0.528044 2 6 0 1.937599 1.416438 -0.161022 3 6 0 0.885445 0.744056 -0.942797 4 6 0 0.885444 -0.744069 -0.942798 5 6 0 1.937592 -1.416453 -0.161018 6 6 0 2.868409 -0.729165 0.528048 7 1 0 3.645446 1.229006 1.104859 8 1 0 1.925928 2.506578 -0.170449 9 1 0 1.925915 -2.506593 -0.170439 10 1 0 3.645437 -1.229026 1.104866 11 6 0 -0.023976 -1.470678 -1.613921 12 6 0 -0.023980 1.470668 -1.613911 13 1 0 -0.032417 2.550658 -1.623045 14 1 0 -0.816827 1.041830 -2.210978 15 1 0 -0.816818 -1.041838 -2.210994 16 1 0 -0.032415 -2.550668 -1.623057 17 16 0 -2.063887 -0.000030 0.788170 18 8 0 -3.157855 0.000025 -0.095205 19 8 0 -1.815648 0.000079 2.170720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346698 0.000000 3 C 2.468959 1.473193 0.000000 4 C 2.875049 2.527052 1.488125 0.000000 5 C 2.438203 2.832891 2.527052 1.473193 0.000000 6 C 1.458312 2.438203 2.875049 2.468959 1.346698 7 H 1.089199 2.134087 3.470688 3.962768 3.393768 8 H 2.129655 1.090243 2.187603 3.499405 3.923060 9 H 3.441830 3.923060 3.499405 2.187603 1.090243 10 H 2.184246 3.393768 3.962768 3.470688 2.134087 11 C 4.218194 3.780758 2.486464 1.343656 2.441643 12 C 3.674747 2.441643 1.343656 2.486464 3.780758 13 H 4.044738 2.702763 2.137526 3.487181 4.664379 14 H 4.602283 3.453913 2.143522 2.774067 4.222833 15 H 4.921346 4.222833 2.774066 2.143521 3.453913 16 H 4.878445 4.664379 3.487181 2.137526 2.702763 17 S 4.992690 4.349625 3.499782 3.499772 4.349603 18 O 6.102128 5.289065 4.197650 4.197661 5.289076 19 O 5.017006 4.640039 4.188484 4.188514 4.640083 6 7 8 9 10 6 C 0.000000 7 H 2.184246 0.000000 8 H 3.441830 2.493058 0.000000 9 H 2.129655 4.305563 5.013171 0.000000 10 H 1.089199 2.458032 4.305563 2.493058 0.000000 11 C 3.674747 5.305160 4.658788 2.637960 4.573270 12 C 4.218194 4.573270 2.637960 4.658788 5.305159 13 H 4.878445 4.766015 2.438667 5.614349 5.937518 14 H 4.921346 5.562526 3.719133 4.927245 6.005282 15 H 4.602283 6.005282 4.927244 3.719133 5.562526 16 H 4.044738 5.937518 5.614349 2.438667 4.766015 17 S 4.992679 5.848701 4.808394 4.808358 5.848685 18 O 6.102132 7.016798 5.668626 5.668642 7.016803 19 O 5.017027 5.698234 5.075726 5.075798 5.698263 11 12 13 14 15 11 C 0.000000 12 C 2.941346 0.000000 13 H 4.021355 1.080062 0.000000 14 H 2.701442 1.081202 1.799313 0.000000 15 H 1.081202 2.701442 3.723842 2.083668 0.000000 16 H 1.080062 4.021355 5.101326 3.723842 1.799313 17 S 3.477655 3.477667 4.055470 3.411088 3.411089 18 O 3.780299 3.780269 4.313744 3.322990 3.323024 19 O 4.438099 4.438033 4.906936 4.613260 4.613314 16 17 18 19 16 H 0.000000 17 S 4.055447 0.000000 18 O 4.313785 1.406101 0.000000 19 O 4.907033 1.404659 2.633617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629144 0.5853206 0.5648923 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3211856578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.128049646721E-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=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008777 0.000003852 0.000016511 2 6 0.000071897 -0.000006166 -0.000076566 3 6 0.000144835 0.000004205 -0.000181409 4 6 0.000144841 -0.000004217 -0.000181415 5 6 0.000071913 0.000006163 -0.000076580 6 6 -0.000008773 -0.000003854 0.000016504 7 1 -0.000008206 -0.000000895 0.000006096 8 1 0.000006268 -0.000000652 -0.000007137 9 1 0.000006270 0.000000652 -0.000007140 10 1 -0.000008205 0.000000895 0.000006094 11 6 0.000215649 0.000005824 -0.000267277 12 6 0.000215617 -0.000005833 -0.000267245 13 1 0.000018137 -0.000000405 -0.000023368 14 1 0.000024162 -0.000000046 -0.000027023 15 1 0.000024167 0.000000048 -0.000027029 16 1 0.000018139 0.000000405 -0.000023373 17 16 -0.000391165 -0.000000253 0.000674554 18 8 0.000044880 0.000000124 0.000084361 19 8 -0.000581647 0.000000154 0.000361442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674554 RMS 0.000159906 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 = 0.008271419 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 = 11.72540 # 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 2.868311 0.729147 0.528753 2 6 0 1.940188 1.416428 -0.163945 3 6 0 0.890844 0.744043 -0.949494 4 6 0 0.890843 -0.744056 -0.949495 5 6 0 1.940181 -1.416444 -0.163941 6 6 0 2.868307 -0.729165 0.528756 7 1 0 3.643187 1.229000 1.108457 8 1 0 1.928712 2.506566 -0.173641 9 1 0 1.928699 -2.506581 -0.173632 10 1 0 3.643179 -1.229019 1.108464 11 6 0 -0.016126 -1.470623 -1.623946 12 6 0 -0.016130 1.470612 -1.623935 13 1 0 -0.024509 2.550584 -1.633340 14 1 0 -0.807137 1.041572 -2.223287 15 1 0 -0.807127 -1.041579 -2.223304 16 1 0 -0.024506 -2.550594 -1.633354 17 16 0 -2.069179 -0.000033 0.797355 18 8 0 -3.157104 0.000029 -0.093486 19 8 0 -1.831716 0.000084 2.181852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346699 0.000000 3 C 2.468970 1.473198 0.000000 4 C 2.875052 2.527034 1.488098 0.000000 5 C 2.438198 2.832872 2.527034 1.473198 0.000000 6 C 1.458311 2.438198 2.875052 2.468970 1.346699 7 H 1.089193 2.134091 3.470697 3.962765 3.393758 8 H 2.129653 1.090241 2.187602 3.499380 3.923038 9 H 3.441824 3.923038 3.499380 2.187602 1.090241 10 H 2.184239 3.393758 3.962765 3.470697 2.134091 11 C 4.218184 3.780718 2.486408 1.343643 2.441657 12 C 3.674757 2.441657 1.343643 2.486408 3.780718 13 H 4.044835 2.702862 2.137547 3.487142 4.664381 14 H 4.602201 3.453868 2.143411 2.773833 4.222618 15 H 4.921192 4.222617 2.773832 2.143411 3.453867 16 H 4.878503 4.664381 3.487142 2.137547 2.702862 17 S 4.998266 4.359528 3.516656 3.516645 4.359504 18 O 6.101182 5.290891 4.203830 4.203842 5.290904 19 O 5.035328 4.662194 4.215582 4.215615 4.662242 6 7 8 9 10 6 C 0.000000 7 H 2.184239 0.000000 8 H 3.441824 2.493065 0.000000 9 H 2.129653 4.305553 5.013147 0.000000 10 H 1.089193 2.458019 4.305553 2.493065 0.000000 11 C 3.674757 5.305145 4.658735 2.637985 4.573286 12 C 4.218184 4.573286 2.637985 4.658735 5.305145 13 H 4.878503 4.766134 2.438797 5.614328 5.937577 14 H 4.921193 5.562466 3.719157 4.926994 6.005119 15 H 4.602201 6.005119 4.926993 3.719157 5.562466 16 H 4.044835 5.937577 5.614328 2.438798 4.766134 17 S 4.998254 5.851362 4.817572 4.817533 5.851344 18 O 6.101187 7.014199 5.670509 5.670530 7.014206 19 O 5.035350 5.712878 5.096235 5.096312 5.712909 11 12 13 14 15 11 C 0.000000 12 C 2.941235 0.000000 13 H 4.021226 1.080045 0.000000 14 H 2.701116 1.081198 1.799350 0.000000 15 H 1.081198 2.701116 3.723464 2.083151 0.000000 16 H 1.080044 4.021226 5.101177 3.723464 1.799350 17 S 3.498623 3.498636 4.073647 3.435400 3.435401 18 O 3.790893 3.790858 4.323150 3.338144 3.338183 19 O 4.465808 4.465738 4.932214 4.641089 4.641147 16 17 18 19 16 H 0.000000 17 S 4.073622 0.000000 18 O 4.323198 1.406121 0.000000 19 O 4.932318 1.404713 2.633213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558103 0.5834141 0.5620518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576095642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.128741059585E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-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=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007000 0.000003725 0.000013005 2 6 0.000069149 -0.000005952 -0.000073670 3 6 0.000137700 0.000004077 -0.000171657 4 6 0.000137711 -0.000004084 -0.000171679 5 6 0.000069164 0.000005949 -0.000073688 6 6 -0.000006997 -0.000003729 0.000013001 7 1 -0.000007668 -0.000000864 0.000005415 8 1 0.000006020 -0.000000631 -0.000006853 9 1 0.000006021 0.000000630 -0.000006854 10 1 -0.000007668 0.000000864 0.000005415 11 6 0.000204360 0.000005574 -0.000251594 12 6 0.000204328 -0.000005579 -0.000251562 13 1 0.000017168 -0.000000388 -0.000021974 14 1 0.000022936 -0.000000016 -0.000025363 15 1 0.000022938 0.000000013 -0.000025365 16 1 0.000017175 0.000000387 -0.000021978 17 16 -0.000374004 -0.000000268 0.000646162 18 8 0.000051515 0.000000129 0.000078888 19 8 -0.000562851 0.000000162 0.000340351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646162 RMS 0.000152820 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 = 0.008864883 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 = 11.96970 # 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 2.868269 0.729147 0.529355 2 6 0 1.942799 1.416419 -0.166895 3 6 0 0.896226 0.744029 -0.956137 4 6 0 0.896226 -0.744042 -0.956139 5 6 0 1.942793 -1.416434 -0.166891 6 6 0 2.868265 -0.729164 0.529358 7 1 0 3.641020 1.228994 1.111884 8 1 0 1.931517 2.506554 -0.176856 9 1 0 1.931505 -2.506569 -0.176848 10 1 0 3.641012 -1.229013 1.111890 11 6 0 -0.008331 -1.470569 -1.633841 12 6 0 -0.008337 1.470558 -1.633829 13 1 0 -0.016662 2.550511 -1.643489 14 1 0 -0.797524 1.041322 -2.235430 15 1 0 -0.797512 -1.041330 -2.235448 16 1 0 -0.016656 -2.550521 -1.643505 17 16 0 -2.074465 -0.000038 0.806564 18 8 0 -3.156146 0.000033 -0.091882 19 8 0 -1.848016 0.000089 2.192961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346700 0.000000 3 C 2.468980 1.473203 0.000000 4 C 2.875053 2.527017 1.488071 0.000000 5 C 2.438192 2.832853 2.527016 1.473203 0.000000 6 C 1.458311 2.438192 2.875053 2.468980 1.346700 7 H 1.089188 2.134094 3.470705 3.962762 3.393749 8 H 2.129651 1.090239 2.187601 3.499355 3.923017 9 H 3.441817 3.923017 3.499354 2.187601 1.090239 10 H 2.184232 3.393748 3.962762 3.470705 2.134094 11 C 4.218174 3.780679 2.486353 1.343631 2.441671 12 C 3.674768 2.441671 1.343631 2.486353 3.780679 13 H 4.044929 2.702958 2.137567 3.487104 4.664382 14 H 4.602122 3.453825 2.143306 2.773607 4.222411 15 H 4.921044 4.222410 2.773607 2.143306 3.453824 16 H 4.878559 4.664382 3.487104 2.137567 2.702958 17 S 5.003916 4.369483 3.533519 3.533507 4.369457 18 O 6.100092 5.292544 4.209773 4.209788 5.292560 19 O 5.053955 4.684569 4.242773 4.242809 4.684621 6 7 8 9 10 6 C 0.000000 7 H 2.184232 0.000000 8 H 3.441817 2.493072 0.000000 9 H 2.129651 4.305543 5.013123 0.000000 10 H 1.089188 2.458007 4.305543 2.493072 0.000000 11 C 3.674768 5.305130 4.658682 2.638009 4.573303 12 C 4.218174 4.573303 2.638009 4.658682 5.305130 13 H 4.878559 4.766249 2.438923 5.614307 5.937634 14 H 4.921045 5.562410 3.719180 4.926752 6.004962 15 H 4.602122 6.004962 4.926751 3.719180 5.562410 16 H 4.044929 5.937634 5.614307 2.438924 4.766249 17 S 5.003904 5.854102 4.826801 4.826759 5.854083 18 O 6.100099 7.011481 5.672229 5.672255 7.011490 19 O 5.053978 5.727866 5.116959 5.117041 5.727900 11 12 13 14 15 11 C 0.000000 12 C 2.941126 0.000000 13 H 4.021100 1.080028 0.000000 14 H 2.700801 1.081196 1.799386 0.000000 15 H 1.081195 2.700800 3.723098 2.082651 0.000000 16 H 1.080028 4.021099 5.101032 3.723099 1.799386 17 S 3.519510 3.519525 4.091774 3.459586 3.459587 18 O 3.801191 3.801151 4.332295 3.352936 3.352979 19 O 4.493516 4.493442 4.957505 4.668869 4.668931 16 17 18 19 16 H 0.000000 17 S 4.091746 0.000000 18 O 4.332351 1.406144 0.000000 19 O 4.957617 1.404768 2.632814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488990 0.5814874 0.5592282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7968632073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.129399572407E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-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=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-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 -0.000005177 0.000003595 0.000009611 2 6 0.000066390 -0.000005728 -0.000070748 3 6 0.000130523 0.000003933 -0.000161927 4 6 0.000130531 -0.000003946 -0.000161938 5 6 0.000066404 0.000005724 -0.000070760 6 6 -0.000005171 -0.000003598 0.000009601 7 1 -0.000007119 -0.000000829 0.000004755 8 1 0.000005771 -0.000000608 -0.000006564 9 1 0.000005774 0.000000607 -0.000006565 10 1 -0.000007118 0.000000829 0.000004753 11 6 0.000192996 0.000005309 -0.000236006 12 6 0.000192957 -0.000005316 -0.000235967 13 1 0.000016202 -0.000000369 -0.000020594 14 1 0.000021689 0.000000016 -0.000023718 15 1 0.000021692 -0.000000014 -0.000023721 16 1 0.000016204 0.000000369 -0.000020600 17 16 -0.000356914 -0.000000284 0.000617704 18 8 0.000058168 0.000000136 0.000073566 19 8 -0.000543803 0.000000172 0.000319119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617704 RMS 0.000145739 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 = 0.009551269 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 = 12.21400 # 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 2.868296 0.729146 0.529843 2 6 0 1.945436 1.416409 -0.169874 3 6 0 0.901587 0.744015 -0.962721 4 6 0 0.901587 -0.744029 -0.962724 5 6 0 1.945430 -1.416425 -0.169871 6 6 0 2.868292 -0.729164 0.529846 7 1 0 3.638957 1.228987 1.115128 8 1 0 1.934346 2.506541 -0.180095 9 1 0 1.934336 -2.506557 -0.180088 10 1 0 3.638950 -1.229007 1.115134 11 6 0 -0.000600 -1.470516 -1.643596 12 6 0 -0.000608 1.470505 -1.643581 13 1 0 -0.008884 2.550440 -1.653482 14 1 0 -0.788002 1.041080 -2.247389 15 1 0 -0.787989 -1.041089 -2.247409 16 1 0 -0.008876 -2.550451 -1.653501 17 16 0 -2.079744 -0.000042 0.815798 18 8 0 -3.154966 0.000037 -0.090404 19 8 0 -1.864562 0.000094 2.204045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.468990 1.473207 0.000000 4 C 2.875055 2.526998 1.488044 0.000000 5 C 2.438187 2.832834 2.526998 1.473207 0.000000 6 C 1.458310 2.438187 2.875055 2.468990 1.346701 7 H 1.089183 2.134098 3.470713 3.962758 3.393739 8 H 2.129650 1.090237 2.187600 3.499329 3.922995 9 H 3.441810 3.922995 3.499329 2.187600 1.090236 10 H 2.184224 3.393739 3.962758 3.470713 2.134098 11 C 4.218165 3.780641 2.486299 1.343620 2.441685 12 C 3.674778 2.441685 1.343620 2.486299 3.780641 13 H 4.045019 2.703051 2.137587 3.487066 4.664382 14 H 4.602047 3.453784 2.143206 2.773390 4.222211 15 H 4.920902 4.222210 2.773389 2.143206 3.453784 16 H 4.878613 4.664382 3.487066 2.137587 2.703051 17 S 5.009648 4.379492 3.550364 3.550351 4.379464 18 O 6.098851 5.294008 4.215455 4.215471 5.294027 19 O 5.072909 4.707178 4.270059 4.270096 4.707233 6 7 8 9 10 6 C 0.000000 7 H 2.184225 0.000000 8 H 3.441811 2.493079 0.000000 9 H 2.129649 4.305533 5.013098 0.000000 10 H 1.089183 2.457994 4.305533 2.493079 0.000000 11 C 3.674778 5.305116 4.658630 2.638032 4.573319 12 C 4.218165 4.573318 2.638032 4.658630 5.305116 13 H 4.878613 4.766359 2.439045 5.614286 5.937688 14 H 4.920903 5.562356 3.719202 4.926519 6.004811 15 H 4.602046 6.004811 4.926518 3.719202 5.562355 16 H 4.045019 5.937689 5.614286 2.439045 4.766360 17 S 5.009635 5.856932 4.836081 4.836035 5.856911 18 O 6.098858 7.008638 5.673773 5.673803 7.008649 19 O 5.072934 5.743226 5.137908 5.137997 5.743262 11 12 13 14 15 11 C 0.000000 12 C 2.941020 0.000000 13 H 4.020976 1.080012 0.000000 14 H 2.700497 1.081193 1.799422 0.000000 15 H 1.081193 2.700496 3.722745 2.082169 0.000000 16 H 1.080012 4.020976 5.100891 3.722746 1.799422 17 S 3.540303 3.540319 4.109838 3.483625 3.483626 18 O 3.811161 3.811116 4.341152 3.367323 3.367372 19 O 4.521215 4.521135 4.982802 4.696583 4.696649 16 17 18 19 16 H 0.000000 17 S 4.109808 0.000000 18 O 4.341215 1.406167 0.000000 19 O 4.982922 1.404825 2.632421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421844 0.5795406 0.5564223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390581821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.130025261066E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003300 0.000003440 0.000006331 2 6 0.000063629 -0.000005486 -0.000067796 3 6 0.000123319 0.000003788 -0.000152227 4 6 0.000123330 -0.000003795 -0.000152248 5 6 0.000063648 0.000005481 -0.000067815 6 6 -0.000003296 -0.000003445 0.000006326 7 1 -0.000006558 -0.000000793 0.000004114 8 1 0.000005525 -0.000000583 -0.000006274 9 1 0.000005526 0.000000583 -0.000006277 10 1 -0.000006559 0.000000792 0.000004115 11 6 0.000181586 0.000005034 -0.000220545 12 6 0.000181549 -0.000005039 -0.000220507 13 1 0.000015229 -0.000000351 -0.000019231 14 1 0.000020423 0.000000040 -0.000022089 15 1 0.000020427 -0.000000043 -0.000022092 16 1 0.000015236 0.000000351 -0.000019236 17 16 -0.000339997 -0.000000299 0.000589260 18 8 0.000064813 0.000000143 0.000068428 19 8 -0.000524530 0.000000180 0.000297762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589260 RMS 0.000138685 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 = 0.010347933 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 = 12.45829 # 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 2.868398 0.729146 0.530210 2 6 0 1.948100 1.416400 -0.172884 3 6 0 0.906922 0.744002 -0.969239 4 6 0 0.906924 -0.744015 -0.969243 5 6 0 1.948095 -1.416416 -0.172882 6 6 0 2.868395 -0.729164 0.530213 7 1 0 3.637013 1.228981 1.118175 8 1 0 1.937201 2.506529 -0.183359 9 1 0 1.937192 -2.506545 -0.183354 10 1 0 3.637006 -1.229001 1.118181 11 6 0 0.007056 -1.470464 -1.653198 12 6 0 0.007047 1.470453 -1.653181 13 1 0 -0.001183 2.550371 -1.663309 14 1 0 -0.778588 1.040847 -2.259145 15 1 0 -0.778573 -1.040856 -2.259168 16 1 0 -0.001173 -2.550383 -1.663331 17 16 0 -2.085014 -0.000048 0.825057 18 8 0 -3.153541 0.000042 -0.089067 19 8 0 -1.881370 0.000101 2.215100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346703 0.000000 3 C 2.468999 1.473211 0.000000 4 C 2.875056 2.526980 1.488017 0.000000 5 C 2.438181 2.832815 2.526980 1.473211 0.000000 6 C 1.458309 2.438181 2.875056 2.468999 1.346703 7 H 1.089177 2.134101 3.470720 3.962754 3.393729 8 H 2.129648 1.090234 2.187598 3.499304 3.922974 9 H 3.441804 3.922974 3.499303 2.187598 1.090234 10 H 2.184217 3.393728 3.962754 3.470720 2.134101 11 C 4.218155 3.780604 2.486246 1.343609 2.441698 12 C 3.674788 2.441698 1.343609 2.486246 3.780604 13 H 4.045107 2.703140 2.137606 3.487029 4.664382 14 H 4.601975 3.453745 2.143110 2.773181 4.222018 15 H 4.920766 4.222018 2.773180 2.143110 3.453745 16 H 4.878665 4.664382 3.487029 2.137606 2.703140 17 S 5.015471 4.389557 3.567182 3.567168 4.389527 18 O 6.097447 5.295266 4.220846 4.220866 5.295288 19 O 5.092216 4.730033 4.297439 4.297479 4.730093 6 7 8 9 10 6 C 0.000000 7 H 2.184217 0.000000 8 H 3.441804 2.493087 0.000000 9 H 2.129648 4.305523 5.013074 0.000000 10 H 1.089177 2.457981 4.305523 2.493087 0.000000 11 C 3.674788 5.305101 4.658580 2.638054 4.573334 12 C 4.218155 4.573334 2.638054 4.658580 5.305101 13 H 4.878665 4.766466 2.439162 5.614265 5.937740 14 H 4.920766 5.562304 3.719224 4.926293 6.004666 15 H 4.601975 6.004665 4.926292 3.719224 5.562303 16 H 4.045107 5.937741 5.614265 2.439162 4.766467 17 S 5.015456 5.859865 4.845414 4.845365 5.859843 18 O 6.097456 7.005666 5.675124 5.675159 7.005678 19 O 5.092243 5.758988 5.159096 5.159192 5.759027 11 12 13 14 15 11 C 0.000000 12 C 2.940917 0.000000 13 H 4.020857 1.079997 0.000000 14 H 2.700203 1.081192 1.799456 0.000000 15 H 1.081192 2.700202 3.722405 2.081703 0.000000 16 H 1.079997 4.020857 5.100754 3.722405 1.799456 17 S 3.560987 3.561004 4.127826 3.507494 3.507494 18 O 3.820768 3.820717 4.349687 3.381260 3.381314 19 O 4.548895 4.548808 5.008098 4.724209 4.724281 16 17 18 19 16 H 0.000000 17 S 4.127793 0.000000 18 O 4.349759 1.406191 0.000000 19 O 5.008227 1.404882 2.632035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356714 0.5775735 0.5536349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2843202979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.130618300086E-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=6.54D-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= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001373 0.000003288 0.000003178 2 6 0.000060879 -0.000005229 -0.000064840 3 6 0.000116126 0.000003618 -0.000142585 4 6 0.000116134 -0.000003632 -0.000142598 5 6 0.000060895 0.000005225 -0.000064858 6 6 -0.000001367 -0.000003292 0.000003167 7 1 -0.000005987 -0.000000754 0.000003501 8 1 0.000005276 -0.000000556 -0.000005983 9 1 0.000005280 0.000000556 -0.000005985 10 1 -0.000005986 0.000000754 0.000003499 11 6 0.000170175 0.000004739 -0.000205262 12 6 0.000170129 -0.000004745 -0.000205215 13 1 0.000014266 -0.000000331 -0.000017888 14 1 0.000019145 0.000000063 -0.000020487 15 1 0.000019150 -0.000000062 -0.000020491 16 1 0.000014268 0.000000331 -0.000017893 17 16 -0.000323338 -0.000000317 0.000560887 18 8 0.000071422 0.000000150 0.000063544 19 8 -0.000505091 0.000000191 0.000276309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560887 RMS 0.000131681 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 = 0.011279816 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 = 12.70259 # 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 2.868589 0.729145 0.530447 2 6 0 1.950795 1.416390 -0.175925 3 6 0 0.912227 0.743988 -0.975685 4 6 0 0.912229 -0.744002 -0.975689 5 6 0 1.950791 -1.416406 -0.175923 6 6 0 2.868585 -0.729163 0.530449 7 1 0 3.635204 1.228974 1.121011 8 1 0 1.940085 2.506517 -0.186648 9 1 0 1.940077 -2.506533 -0.186645 10 1 0 3.635197 -1.228994 1.121016 11 6 0 0.014627 -1.470415 -1.662633 12 6 0 0.014616 1.470403 -1.662614 13 1 0 0.006428 2.550305 -1.672957 14 1 0 -0.769299 1.040623 -2.270677 15 1 0 -0.769282 -1.040632 -2.270702 16 1 0 0.006442 -2.550317 -1.672983 17 16 0 -2.090275 -0.000053 0.834340 18 8 0 -3.151853 0.000048 -0.087882 19 8 0 -1.898457 0.000108 2.226123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346704 0.000000 3 C 2.469008 1.473216 0.000000 4 C 2.875057 2.526962 1.487990 0.000000 5 C 2.438176 2.832796 2.526962 1.473216 0.000000 6 C 1.458308 2.438176 2.875056 2.469008 1.346704 7 H 1.089171 2.134104 3.470727 3.962749 3.393718 8 H 2.129647 1.090232 2.187597 3.499278 3.922953 9 H 3.441797 3.922953 3.499278 2.187596 1.090232 10 H 2.184209 3.393718 3.962749 3.470727 2.134104 11 C 4.218146 3.780568 2.486195 1.343598 2.441711 12 C 3.674798 2.441711 1.343598 2.486195 3.780567 13 H 4.045192 2.703226 2.137625 3.486992 4.664382 14 H 4.601906 3.453708 2.143018 2.772979 4.221833 15 H 4.920635 4.221832 2.772979 2.143018 3.453708 16 H 4.878715 4.664382 3.486992 2.137625 2.703227 17 S 5.021395 4.399681 3.583965 3.583949 4.399648 18 O 6.095870 5.296300 4.225919 4.225941 5.296326 19 O 5.111901 4.753149 4.324913 4.324957 4.753214 6 7 8 9 10 6 C 0.000000 7 H 2.184209 0.000000 8 H 3.441797 2.493094 0.000000 9 H 2.129647 4.305512 5.013050 0.000000 10 H 1.089171 2.457969 4.305512 2.493094 0.000000 11 C 3.674798 5.305087 4.658530 2.638075 4.573348 12 C 4.218146 4.573348 2.638074 4.658530 5.305087 13 H 4.878714 4.766569 2.439274 5.614244 5.937790 14 H 4.920635 5.562254 3.719245 4.926076 6.004526 15 H 4.601906 6.004525 4.926075 3.719245 5.562254 16 H 4.045192 5.937791 5.614244 2.439275 4.766570 17 S 5.021379 5.862917 4.854803 4.854748 5.862892 18 O 6.095881 7.002558 5.676264 5.676306 7.002573 19 O 5.111931 5.775187 5.180536 5.180640 5.775230 11 12 13 14 15 11 C 0.000000 12 C 2.940818 0.000000 13 H 4.020741 1.079983 0.000000 14 H 2.699920 1.081191 1.799489 0.000000 15 H 1.081191 2.699919 3.722077 2.081255 0.000000 16 H 1.079982 4.020741 5.100622 3.722077 1.799490 17 S 3.581543 3.581562 4.145724 3.531164 3.531163 18 O 3.829974 3.829916 4.357868 3.394695 3.394756 19 O 4.576543 4.576450 5.033380 4.751724 4.751801 16 17 18 19 16 H 0.000000 17 S 4.145688 0.000000 18 O 4.357950 1.406216 0.000000 19 O 5.033520 1.404939 2.631657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293659 0.5755861 0.5508668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0327890443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.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) = -0.131178975545E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000608 0.000003101 0.000000154 2 6 0.000058138 -0.000004950 -0.000061873 3 6 0.000108971 0.000003446 -0.000133038 4 6 0.000108979 -0.000003454 -0.000133055 5 6 0.000058155 0.000004944 -0.000061889 6 6 0.000000614 -0.000003103 0.000000144 7 1 -0.000005404 -0.000000712 0.000002909 8 1 0.000005035 -0.000000528 -0.000005695 9 1 0.000005039 0.000000528 -0.000005699 10 1 -0.000005402 0.000000712 0.000002908 11 6 0.000158800 0.000004435 -0.000190194 12 6 0.000158744 -0.000004441 -0.000190133 13 1 0.000013301 -0.000000311 -0.000016564 14 1 0.000017859 0.000000077 -0.000018917 15 1 0.000017864 -0.000000080 -0.000018921 16 1 0.000013312 0.000000310 -0.000016572 17 16 -0.000307015 -0.000000339 0.000532678 18 8 0.000077957 0.000000160 0.000058979 19 8 -0.000485554 0.000000204 0.000254777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532678 RMS 0.000124755 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 = 0.012374523 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94689 # 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 2.868878 0.729144 0.530543 2 6 0 1.953524 1.416381 -0.178998 3 6 0 0.917496 0.743974 -0.982049 4 6 0 0.917499 -0.743989 -0.982055 5 6 0 1.953521 -1.416397 -0.178998 6 6 0 2.868875 -0.729162 0.530544 7 1 0 3.633549 1.228968 1.123616 8 1 0 1.942999 2.506505 -0.189965 9 1 0 1.942993 -2.506521 -0.189963 10 1 0 3.633543 -1.228988 1.123621 11 6 0 0.022101 -1.470367 -1.671886 12 6 0 0.022087 1.470355 -1.671864 13 1 0 0.013938 2.550241 -1.682410 14 1 0 -0.760155 1.040407 -2.281960 15 1 0 -0.760134 -1.040417 -2.281989 16 1 0 0.013956 -2.550253 -1.682441 17 16 0 -2.095526 -0.000060 0.843648 18 8 0 -3.149879 0.000054 -0.086864 19 8 0 -1.915842 0.000116 2.237106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346705 0.000000 3 C 2.469017 1.473220 0.000000 4 C 2.875057 2.526943 1.487963 0.000000 5 C 2.438170 2.832778 2.526943 1.473220 0.000000 6 C 1.458307 2.438170 2.875057 2.469017 1.346705 7 H 1.089165 2.134107 3.470733 3.962744 3.393708 8 H 2.129646 1.090230 2.187595 3.499252 3.922931 9 H 3.441791 3.922931 3.499252 2.187594 1.090230 10 H 2.184201 3.393708 3.962743 3.470733 2.134107 11 C 4.218138 3.780532 2.486145 1.343589 2.441723 12 C 3.674807 2.441723 1.343589 2.486145 3.780532 13 H 4.045273 2.703309 2.137644 3.486957 4.664381 14 H 4.601840 3.453673 2.142931 2.772786 4.221655 15 H 4.920509 4.221654 2.772785 2.142930 3.453673 16 H 4.878763 4.664381 3.486957 2.137644 2.703310 17 S 5.027433 4.409865 3.600702 3.600685 4.409829 18 O 6.094111 5.297093 4.230639 4.230665 5.297123 19 O 5.131996 4.776542 4.352480 4.352528 4.776613 6 7 8 9 10 6 C 0.000000 7 H 2.184201 0.000000 8 H 3.441791 2.493101 0.000000 9 H 2.129646 4.305502 5.013026 0.000000 10 H 1.089165 2.457956 4.305502 2.493101 0.000000 11 C 3.674807 5.305073 4.658482 2.638094 4.573362 12 C 4.218137 4.573361 2.638093 4.658482 5.305073 13 H 4.878762 4.766669 2.439382 5.614223 5.937838 14 H 4.920510 5.562206 3.719265 4.925866 6.004391 15 H 4.601840 6.004390 4.925865 3.719265 5.562206 16 H 4.045274 5.937838 5.614223 2.439382 4.766669 17 S 5.027415 5.866105 4.864248 4.864189 5.866078 18 O 6.094124 6.999313 5.677176 5.677226 6.999330 19 O 5.132028 5.791862 5.202241 5.202355 5.791909 11 12 13 14 15 11 C 0.000000 12 C 2.940722 0.000000 13 H 4.020630 1.079968 0.000000 14 H 2.699648 1.081191 1.799522 0.000000 15 H 1.081191 2.699647 3.721761 2.080823 0.000000 16 H 1.079968 4.020630 5.100494 3.721762 1.799522 17 S 3.601952 3.601972 4.163513 3.554604 3.554605 18 O 3.838735 3.838668 4.365656 3.407573 3.407642 19 O 4.604146 4.604044 5.058635 4.779097 4.779182 16 17 18 19 16 H 0.000000 17 S 4.163475 0.000000 18 O 4.365751 1.406241 0.000000 19 O 5.058789 1.404995 2.631289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232751 0.5735783 0.5481191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7846245860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000373 0.000000 -0.000464 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) = -0.131707692142E-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=6.56D-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=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 0.000002618 0.000002929 -0.000002723 2 6 0.000055465 -0.000004653 -0.000058929 3 6 0.000101852 0.000003246 -0.000123595 4 6 0.000101870 -0.000003261 -0.000123625 5 6 0.000055485 0.000004650 -0.000058949 6 6 0.000002624 -0.000002932 -0.000002732 7 1 -0.000004808 -0.000000667 0.000002346 8 1 0.000004794 -0.000000498 -0.000005403 9 1 0.000004795 0.000000497 -0.000005404 10 1 -0.000004808 0.000000665 0.000002344 11 6 0.000147516 0.000004122 -0.000175401 12 6 0.000147460 -0.000004125 -0.000175349 13 1 0.000012348 -0.000000289 -0.000015262 14 1 0.000016572 0.000000098 -0.000017376 15 1 0.000016578 -0.000000096 -0.000017382 16 1 0.000012352 0.000000289 -0.000015269 17 16 -0.000291096 -0.000000364 0.000504672 18 8 0.000084364 0.000000169 0.000054804 19 8 -0.000465981 0.000000219 0.000233234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504672 RMS 0.000117932 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 = 0.013658056 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 = 13.19118 # 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 2.869280 0.729143 0.530487 2 6 0 1.956292 1.416371 -0.182106 3 6 0 0.922722 0.743961 -0.988323 4 6 0 0.922726 -0.743975 -0.988330 5 6 0 1.956289 -1.416388 -0.182107 6 6 0 2.869278 -0.729162 0.530488 7 1 0 3.632068 1.228961 1.125973 8 1 0 1.945950 2.506493 -0.193309 9 1 0 1.945945 -2.506509 -0.193309 10 1 0 3.632063 -1.228981 1.125978 11 6 0 0.029463 -1.470322 -1.680939 12 6 0 0.029447 1.470309 -1.680914 13 1 0 0.021333 2.550180 -1.691651 14 1 0 -0.751177 1.040199 -2.292967 15 1 0 -0.751153 -1.040209 -2.292999 16 1 0 0.021355 -2.550192 -1.691687 17 16 0 -2.100766 -0.000068 0.852977 18 8 0 -3.147595 0.000061 -0.086029 19 8 0 -1.933543 0.000125 2.248042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346707 0.000000 3 C 2.469026 1.473223 0.000000 4 C 2.875057 2.526925 1.487936 0.000000 5 C 2.438164 2.832759 2.526925 1.473223 0.000000 6 C 1.458305 2.438164 2.875057 2.469026 1.346707 7 H 1.089159 2.134109 3.470739 3.962738 3.393697 8 H 2.129646 1.090228 2.187592 3.499226 3.922910 9 H 3.441784 3.922910 3.499226 2.187592 1.090228 10 H 2.184193 3.393697 3.962738 3.470739 2.134109 11 C 4.218129 3.780498 2.486097 1.343580 2.441734 12 C 3.674816 2.441734 1.343579 2.486097 3.780498 13 H 4.045352 2.703389 2.137662 3.486922 4.664380 14 H 4.601778 3.453639 2.142847 2.772600 4.221484 15 H 4.920388 4.221483 2.772599 2.142846 3.453639 16 H 4.878809 4.664380 3.486922 2.137662 2.703389 17 S 5.033598 4.420114 3.617381 3.617363 4.420074 18 O 6.092162 5.297624 4.234974 4.235003 5.297659 19 O 5.152531 4.800228 4.380138 4.380190 4.800305 6 7 8 9 10 6 C 0.000000 7 H 2.184193 0.000000 8 H 3.441784 2.493108 0.000000 9 H 2.129645 4.305492 5.013002 0.000000 10 H 1.089159 2.457943 4.305492 2.493108 0.000000 11 C 3.674816 5.305059 4.658435 2.638111 4.573374 12 C 4.218129 4.573374 2.638111 4.658435 5.305059 13 H 4.878808 4.766763 2.439485 5.614202 5.937883 14 H 4.920389 5.562160 3.719284 4.925664 6.004261 15 H 4.601777 6.004260 4.925663 3.719284 5.562160 16 H 4.045352 5.937884 5.614202 2.439485 4.766764 17 S 5.033578 5.869449 4.873753 4.873688 5.869419 18 O 6.092177 6.995926 5.677844 5.677900 6.995946 19 O 5.152566 5.809054 5.224226 5.224351 5.809105 11 12 13 14 15 11 C 0.000000 12 C 2.940631 0.000000 13 H 4.020524 1.079955 0.000000 14 H 2.699388 1.081192 1.799554 0.000000 15 H 1.081192 2.699387 3.721458 2.080409 0.000000 16 H 1.079954 4.020524 5.100372 3.721459 1.799554 17 S 3.622189 3.622212 4.181172 3.577780 3.577781 18 O 3.847007 3.846932 4.373012 3.419837 3.419914 19 O 4.631685 4.631573 5.083848 4.806299 4.806391 16 17 18 19 16 H 0.000000 17 S 4.181130 0.000000 18 O 4.373120 1.406266 0.000000 19 O 5.084015 1.405052 2.630933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174070 0.5715498 0.5453926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5400039246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132204976510E-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=6.57D-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=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004678 0.000002730 -0.000005464 2 6 0.000052822 -0.000004335 -0.000055979 3 6 0.000094848 0.000003041 -0.000114335 4 6 0.000094863 -0.000003049 -0.000114359 5 6 0.000052840 0.000004331 -0.000056000 6 6 0.000004686 -0.000002735 -0.000005476 7 1 -0.000004206 -0.000000619 0.000001812 8 1 0.000004559 -0.000000464 -0.000005116 9 1 0.000004561 0.000000463 -0.000005119 10 1 -0.000004204 0.000000619 0.000001811 11 6 0.000136350 0.000003796 -0.000160911 12 6 0.000136293 -0.000003801 -0.000160851 13 1 0.000011410 -0.000000267 -0.000013999 14 1 0.000015285 0.000000106 -0.000015877 15 1 0.000015291 -0.000000108 -0.000015884 16 1 0.000011419 0.000000267 -0.000014006 17 16 -0.000275690 -0.000000382 0.000476976 18 8 0.000090625 0.000000176 0.000051074 19 8 -0.000446431 0.000000232 0.000211702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476976 RMS 0.000111241 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 = 0.015169697 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 = 13.43548 # 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 2.869810 0.729142 0.530267 2 6 0 1.959102 1.416361 -0.185249 3 6 0 0.927900 0.743947 -0.994495 4 6 0 0.927905 -0.743962 -0.994503 5 6 0 1.959101 -1.416378 -0.185251 6 6 0 2.869808 -0.729161 0.530267 7 1 0 3.630787 1.228955 1.128059 8 1 0 1.948939 2.506480 -0.196682 9 1 0 1.948936 -2.506497 -0.196684 10 1 0 3.630782 -1.228975 1.128063 11 6 0 0.036698 -1.470279 -1.689771 12 6 0 0.036678 1.470266 -1.689742 13 1 0 0.028598 2.550121 -1.700660 14 1 0 -0.742391 1.040000 -2.303666 15 1 0 -0.742364 -1.040011 -2.303703 16 1 0 0.028625 -2.550134 -1.700701 17 16 0 -2.105995 -0.000076 0.862326 18 8 0 -3.144979 0.000069 -0.085391 19 8 0 -1.951583 0.000136 2.258923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346708 0.000000 3 C 2.469035 1.473227 0.000000 4 C 2.875058 2.526907 1.487909 0.000000 5 C 2.438158 2.832740 2.526907 1.473227 0.000000 6 C 1.458303 2.438158 2.875057 2.469035 1.346708 7 H 1.089153 2.134111 3.470745 3.962732 3.393686 8 H 2.129645 1.090226 2.187590 3.499201 3.922888 9 H 3.441777 3.922888 3.499201 2.187590 1.090226 10 H 2.184184 3.393686 3.962732 3.470745 2.134112 11 C 4.218121 3.780465 2.486050 1.343571 2.441745 12 C 3.674825 2.441745 1.343571 2.486050 3.780465 13 H 4.045428 2.703466 2.137681 3.486889 4.664378 14 H 4.601718 3.453607 2.142766 2.772421 4.221319 15 H 4.920273 4.221318 2.772420 2.142766 3.453607 16 H 4.878853 4.664378 3.486889 2.137680 2.703466 17 S 5.039907 4.430431 3.633989 3.633969 4.430387 18 O 6.090014 5.297876 4.238888 4.238921 5.297917 19 O 5.173542 4.824223 4.407880 4.407937 4.824307 6 7 8 9 10 6 C 0.000000 7 H 2.184184 0.000000 8 H 3.441777 2.493115 0.000000 9 H 2.129645 4.305481 5.012977 0.000000 10 H 1.089153 2.457930 4.305481 2.493115 0.000000 11 C 3.674825 5.305045 4.658389 2.638126 4.573385 12 C 4.218121 4.573385 2.638126 4.658389 5.305045 13 H 4.878853 4.766854 2.439583 5.614181 5.937926 14 H 4.920274 5.562116 3.719301 4.925470 6.004136 15 H 4.601717 6.004136 4.925469 3.719302 5.562115 16 H 4.045428 5.937927 5.614181 2.439583 4.766855 17 S 5.039885 5.872972 4.883320 4.883248 5.872940 18 O 6.090031 6.992398 5.678246 5.678312 6.992421 19 O 5.173580 5.826809 5.246506 5.246643 5.826865 11 12 13 14 15 11 C 0.000000 12 C 2.940544 0.000000 13 H 4.020423 1.079941 0.000000 14 H 2.699138 1.081194 1.799585 0.000000 15 H 1.081194 2.699137 3.721168 2.080011 0.000000 16 H 1.079941 4.020423 5.100256 3.721169 1.799585 17 S 3.642228 3.642252 4.198677 3.600650 3.600651 18 O 3.854740 3.854655 4.379892 3.431418 3.431506 19 O 4.659137 4.659014 5.108996 4.833289 4.833391 16 17 18 19 16 H 0.000000 17 S 4.198631 0.000000 18 O 4.380014 1.406291 0.000000 19 O 5.109180 1.405107 2.630589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117717 0.5695003 0.5426887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2991319692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132671477609E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006781 0.000002508 -0.000008046 2 6 0.000050229 -0.000003993 -0.000053073 3 6 0.000087992 0.000002807 -0.000105259 4 6 0.000088003 -0.000002821 -0.000105284 5 6 0.000050253 0.000003987 -0.000053095 6 6 0.000006784 -0.000002511 -0.000008055 7 1 -0.000003594 -0.000000568 0.000001310 8 1 0.000004328 -0.000000428 -0.000004833 9 1 0.000004334 0.000000428 -0.000004837 10 1 -0.000003593 0.000000569 0.000001310 11 6 0.000125348 0.000003460 -0.000146778 12 6 0.000125277 -0.000003463 -0.000146705 13 1 0.000010490 -0.000000243 -0.000012767 14 1 0.000014003 0.000000111 -0.000014424 15 1 0.000014010 -0.000000112 -0.000014428 16 1 0.000010501 0.000000242 -0.000012778 17 16 -0.000260881 -0.000000400 0.000449681 18 8 0.000096709 0.000000183 0.000047858 19 8 -0.000426973 0.000000243 0.000190203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449681 RMS 0.000104712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016957804 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 = 13.67977 # 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 2.870486 0.729141 0.529867 2 6 0 1.961961 1.416352 -0.188429 3 6 0 0.933021 0.743934 -1.000553 4 6 0 0.933027 -0.743949 -1.000562 5 6 0 1.961961 -1.416369 -0.188432 6 6 0 2.870485 -0.729160 0.529867 7 1 0 3.629733 1.228948 1.129848 8 1 0 1.951973 2.506468 -0.200085 9 1 0 1.951972 -2.506485 -0.200089 10 1 0 3.629729 -1.228968 1.129851 11 6 0 0.043787 -1.470238 -1.698356 12 6 0 0.043763 1.470224 -1.698323 13 1 0 0.035714 2.550066 -1.709412 14 1 0 -0.733825 1.039809 -2.314021 15 1 0 -0.733793 -1.039821 -2.314064 16 1 0 0.035747 -2.550079 -1.709461 17 16 0 -2.111212 -0.000086 0.871689 18 8 0 -3.142004 0.000077 -0.084967 19 8 0 -1.969981 0.000147 2.269736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346709 0.000000 3 C 2.469043 1.473230 0.000000 4 C 2.875058 2.526888 1.487883 0.000000 5 C 2.438152 2.832721 2.526888 1.473230 0.000000 6 C 1.458301 2.438152 2.875057 2.469043 1.346709 7 H 1.089147 2.134113 3.470750 3.962726 3.393675 8 H 2.129645 1.090224 2.187587 3.499175 3.922867 9 H 3.441770 3.922867 3.499175 2.187587 1.090224 10 H 2.184176 3.393675 3.962726 3.470750 2.134114 11 C 4.218113 3.780433 2.486006 1.343563 2.441754 12 C 3.674833 2.441754 1.343562 2.486006 3.780433 13 H 4.045500 2.703539 2.137698 3.486857 4.664377 14 H 4.601660 3.453576 2.142690 2.772249 4.221162 15 H 4.920162 4.221160 2.772248 2.142689 3.453576 16 H 4.878896 4.664377 3.486857 2.137698 2.703540 17 S 5.046378 4.440820 3.650508 3.650487 4.440772 18 O 6.087659 5.297829 4.242340 4.242378 5.297875 19 O 5.195065 4.848543 4.435699 4.435763 4.848637 6 7 8 9 10 6 C 0.000000 7 H 2.184176 0.000000 8 H 3.441770 2.493122 0.000000 9 H 2.129644 4.305471 5.012953 0.000000 10 H 1.089147 2.457916 4.305471 2.493122 0.000000 11 C 3.674833 5.305032 4.658345 2.638140 4.573396 12 C 4.218113 4.573395 2.638139 4.658345 5.305031 13 H 4.878895 4.766941 2.439676 5.614161 5.937967 14 H 4.920163 5.562073 3.719318 4.925284 6.004017 15 H 4.601660 6.004016 4.925282 3.719318 5.562073 16 H 4.045500 5.937968 5.614161 2.439676 4.766942 17 S 5.046355 5.876702 4.892952 4.892873 5.876666 18 O 6.087678 6.988728 5.678366 5.678441 6.988755 19 O 5.195108 5.845177 5.269096 5.269246 5.845239 11 12 13 14 15 11 C 0.000000 12 C 2.940463 0.000000 13 H 4.020327 1.079928 0.000000 14 H 2.698901 1.081197 1.799616 0.000000 15 H 1.081197 2.698899 3.720891 2.079630 0.000000 16 H 1.079928 4.020327 5.100145 3.720892 1.799616 17 S 3.662036 3.662061 4.215999 3.623166 3.623169 18 O 3.861880 3.861782 4.386246 3.442245 3.442345 19 O 4.686476 4.686340 5.134054 4.860022 4.860135 16 17 18 19 16 H 0.000000 17 S 4.215950 0.000000 18 O 4.386386 1.406315 0.000000 19 O 5.134258 1.405162 2.630259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063808 0.5674294 0.5400086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622429792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133107964854E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-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=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.74D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008901 0.000002284 -0.000010461 2 6 0.000047730 -0.000003632 -0.000050227 3 6 0.000081269 0.000002563 -0.000096381 4 6 0.000081287 -0.000002578 -0.000096416 5 6 0.000047755 0.000003629 -0.000050250 6 6 0.000008908 -0.000002288 -0.000010473 7 1 -0.000002977 -0.000000513 0.000000844 8 1 0.000004108 -0.000000392 -0.000004555 9 1 0.000004111 0.000000392 -0.000004558 10 1 -0.000002977 0.000000513 0.000000843 11 6 0.000114571 0.000003111 -0.000133056 12 6 0.000114494 -0.000003114 -0.000132982 13 1 0.000009584 -0.000000219 -0.000011564 14 1 0.000012735 0.000000113 -0.000013019 15 1 0.000012743 -0.000000113 -0.000013025 16 1 0.000009594 0.000000219 -0.000011574 17 16 -0.000246740 -0.000000425 0.000422858 18 8 0.000102577 0.000000194 0.000045229 19 8 -0.000407670 0.000000256 0.000168767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422858 RMS 0.000098375 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 = 0.019080687 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 = 13.92406 # 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 2.871328 0.729140 0.529273 2 6 0 1.964875 1.416342 -0.191647 3 6 0 0.938078 0.743920 -1.006482 4 6 0 0.938086 -0.743936 -1.006493 5 6 0 1.964876 -1.416360 -0.191652 6 6 0 2.871327 -0.729159 0.529272 7 1 0 3.628937 1.228942 1.131314 8 1 0 1.955057 2.506455 -0.203518 9 1 0 1.955059 -2.506473 -0.203525 10 1 0 3.628933 -1.228961 1.131316 11 6 0 0.050711 -1.470200 -1.706669 12 6 0 0.050682 1.470186 -1.706629 13 1 0 0.042660 2.550013 -1.717880 14 1 0 -0.725511 1.039627 -2.323992 15 1 0 -0.725474 -1.039639 -2.324040 16 1 0 0.042701 -2.550027 -1.717937 17 16 0 -2.116416 -0.000097 0.881062 18 8 0 -3.138645 0.000087 -0.084774 19 8 0 -1.988761 0.000160 2.280467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346711 0.000000 3 C 2.469052 1.473234 0.000000 4 C 2.875058 2.526870 1.487857 0.000000 5 C 2.438146 2.832701 2.526870 1.473234 0.000000 6 C 1.458299 2.438146 2.875058 2.469052 1.346711 7 H 1.089140 2.134115 3.470755 3.962720 3.393664 8 H 2.129644 1.090222 2.187584 3.499149 3.922845 9 H 3.441763 3.922845 3.499149 2.187584 1.090222 10 H 2.184166 3.393664 3.962719 3.470755 2.134115 11 C 4.218106 3.780402 2.485963 1.343555 2.441763 12 C 3.674840 2.441762 1.343555 2.485963 3.780402 13 H 4.045570 2.703610 2.137716 3.486827 4.664375 14 H 4.601606 3.453547 2.142616 2.772085 4.221010 15 H 4.920057 4.221009 2.772084 2.142616 3.453547 16 H 4.878936 4.664375 3.486826 2.137716 2.703610 17 S 5.053032 4.451285 3.666922 3.666899 4.451232 18 O 6.085092 5.297462 4.245291 4.245335 5.297516 19 O 5.217140 4.873207 4.463585 4.463655 4.873310 6 7 8 9 10 6 C 0.000000 7 H 2.184167 0.000000 8 H 3.441763 2.493129 0.000000 9 H 2.129644 4.305460 5.012928 0.000000 10 H 1.089140 2.457903 4.305460 2.493129 0.000000 11 C 3.674840 5.305018 4.658303 2.638151 4.573405 12 C 4.218105 4.573404 2.638151 4.658303 5.305018 13 H 4.878936 4.767024 2.439764 5.614141 5.938006 14 H 4.920058 5.562032 3.719333 4.925105 6.003902 15 H 4.601605 6.003901 4.925103 3.719333 5.562031 16 H 4.045570 5.938007 5.614141 2.439765 4.767024 17 S 5.053006 5.880667 4.902653 4.902566 5.880627 18 O 6.085114 6.984920 5.678184 5.678271 6.984951 19 O 5.217187 5.864212 5.292012 5.292177 5.864279 11 12 13 14 15 11 C 0.000000 12 C 2.940386 0.000000 13 H 4.020237 1.079915 0.000000 14 H 2.698674 1.081200 1.799646 0.000000 15 H 1.081200 2.698673 3.720626 2.079266 0.000000 16 H 1.079915 4.020237 5.100040 3.720627 1.799646 17 S 3.681575 3.681602 4.233104 3.645273 3.645278 18 O 3.868369 3.868257 4.392022 3.452239 3.452352 19 O 4.713667 4.713517 5.158992 4.886444 4.886570 16 17 18 19 16 H 0.000000 17 S 4.233052 0.000000 18 O 4.392182 1.406339 0.000000 19 O 5.159217 1.405215 2.629943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012476 0.5653368 0.5373537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8296021641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133515323062E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011047 0.000002042 -0.000012715 2 6 0.000045310 -0.000003250 -0.000047432 3 6 0.000074749 0.000002299 -0.000087762 4 6 0.000074767 -0.000002314 -0.000087797 5 6 0.000045337 0.000003247 -0.000047457 6 6 0.000011054 -0.000002046 -0.000012728 7 1 -0.000002358 -0.000000456 0.000000412 8 1 0.000003895 -0.000000352 -0.000004282 9 1 0.000003899 0.000000352 -0.000004285 10 1 -0.000002358 0.000000456 0.000000411 11 6 0.000104039 0.000002755 -0.000119770 12 6 0.000103957 -0.000002758 -0.000119689 13 1 0.000008704 -0.000000194 -0.000010404 14 1 0.000011482 0.000000109 -0.000011667 15 1 0.000011491 -0.000000109 -0.000011674 16 1 0.000008715 0.000000194 -0.000010414 17 16 -0.000233357 -0.000000450 0.000396597 18 8 0.000108204 0.000000204 0.000043232 19 8 -0.000388576 0.000000273 0.000147424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396597 RMS 0.000092258 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 = 0.021601036 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 = 14.16834 # 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 2.872359 0.729139 0.528466 2 6 0 1.967851 1.416332 -0.194904 3 6 0 0.943061 0.743907 -1.012264 4 6 0 0.943071 -0.743924 -1.012278 5 6 0 1.967855 -1.416350 -0.194911 6 6 0 2.872358 -0.729158 0.528465 7 1 0 3.628434 1.228935 1.132425 8 1 0 1.958198 2.506443 -0.206984 9 1 0 1.958203 -2.506460 -0.206994 10 1 0 3.628431 -1.228954 1.132426 11 6 0 0.057445 -1.470165 -1.714674 12 6 0 0.057411 1.470150 -1.714629 13 1 0 0.049414 2.549963 -1.726031 14 1 0 -0.717485 1.039452 -2.333530 15 1 0 -0.717442 -1.039465 -2.333586 16 1 0 0.049463 -2.549978 -1.726098 17 16 0 -2.121608 -0.000109 0.890437 18 8 0 -3.134875 0.000099 -0.084831 19 8 0 -2.007943 0.000176 2.291099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438140 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 H 4.045636 2.703677 2.137734 3.486797 4.664374 14 H 4.601554 3.453519 2.142546 2.771928 4.220866 15 H 4.919956 4.220865 2.771927 2.142545 3.453518 16 H 4.878976 4.664374 3.486797 2.137733 2.703677 17 S 5.059894 4.461832 3.683208 3.683183 4.461773 18 O 6.082309 5.296758 4.247698 4.247748 5.296819 19 O 5.239810 4.898230 4.491522 4.491599 4.898343 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 H 4.878975 4.767103 2.439847 5.614122 5.938043 14 H 4.919957 5.561992 3.719347 4.924933 6.003791 15 H 4.601553 6.003791 4.924931 3.719347 5.561992 16 H 4.045637 5.938044 5.614122 2.439848 4.767103 17 S 5.059865 5.884903 4.912428 4.912332 5.884859 18 O 6.082335 6.980981 5.677682 5.677781 6.981016 19 O 5.239862 5.883972 5.315267 5.315450 5.884046 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 H 4.020152 1.079903 0.000000 14 H 2.698459 1.081205 1.799676 0.000000 15 H 1.081205 2.698458 3.720374 2.078918 0.000000 16 H 1.079903 4.020152 5.099941 3.720376 1.799676 17 S 3.700803 3.700831 4.249954 3.666908 3.666915 18 O 3.874142 3.874014 4.397163 3.461312 3.461441 19 O 4.740670 4.740503 5.183770 4.912492 4.912633 16 17 18 19 16 H 0.000000 17 S 4.249897 0.000000 18 O 4.397346 1.406363 0.000000 19 O 5.184021 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963881 0.5632218 0.5347257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6015170793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise3_chelatropic_irc_2.chk" B after Tr= 0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133894547811E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013211 0.000001785 -0.000014806 2 6 0.000042991 -0.000002849 -0.000044704 3 6 0.000068442 0.000002014 -0.000079416 4 6 0.000068461 -0.000002031 -0.000079453 5 6 0.000043019 0.000002845 -0.000044730 6 6 0.000013218 -0.000001790 -0.000014819 7 1 -0.000001739 -0.000000396 0.000000015 8 1 0.000003691 -0.000000311 -0.000004015 9 1 0.000003695 0.000000311 -0.000004019 10 1 -0.000001738 0.000000396 0.000000014 11 6 0.000093797 0.000002391 -0.000106957 12 6 0.000093708 -0.000002393 -0.000106870 13 1 0.000007851 -0.000000168 -0.000009286 14 1 0.000010251 0.000000100 -0.000010369 15 1 0.000010260 -0.000000101 -0.000010377 16 1 0.000007862 0.000000168 -0.000009298 17 16 -0.000220803 -0.000000478 0.000370965 18 8 0.000113571 0.000000214 0.000041929 19 8 -0.000369750 0.000000292 0.000126196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370965 RMS 0.000086391 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 = 0.024598443 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 = 14.41263 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 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 -14.41263 2 -0.01735 -14.16834 3 -0.01731 -13.92406 4 -0.01727 -13.67977 5 -0.01722 -13.43548 6 -0.01717 -13.19118 7 -0.01712 -12.94689 8 -0.01706 -12.70259 9 -0.01700 -12.45829 10 -0.01694 -12.21400 11 -0.01688 -11.96970 12 -0.01681 -11.72540 13 -0.01673 -11.48110 14 -0.01666 -11.23680 15 -0.01658 -10.99250 16 -0.01650 -10.74820 17 -0.01641 -10.50390 18 -0.01632 -10.25960 19 -0.01623 -10.01530 20 -0.01614 -9.77100 21 -0.01604 -9.52670 22 -0.01593 -9.28240 23 -0.01583 -9.03810 24 -0.01572 -8.79380 25 -0.01560 -8.54950 26 -0.01549 -8.30520 27 -0.01536 -8.06090 28 -0.01523 -7.81660 29 -0.01510 -7.57230 30 -0.01495 -7.32800 31 -0.01480 -7.08370 32 -0.01464 -6.83941 33 -0.01447 -6.59511 34 -0.01429 -6.35081 35 -0.01409 -6.10651 36 -0.01388 -5.86221 37 -0.01366 -5.61791 38 -0.01341 -5.37362 39 -0.01315 -5.12933 40 -0.01286 -4.88504 41 -0.01255 -4.64076 42 -0.01221 -4.39649 43 -0.01184 -4.15223 44 -0.01143 -3.90798 45 -0.01098 -3.66373 46 -0.01049 -3.41949 47 -0.00995 -3.17526 48 -0.00935 -2.93102 49 -0.00869 -2.68678 50 -0.00797 -2.44254 51 -0.00719 -2.19830 52 -0.00634 -1.95404 53 -0.00543 -1.70978 54 -0.00448 -1.46552 55 -0.00351 -1.22125 56 -0.00254 -0.97698 57 -0.00162 -0.73272 58 -0.00082 -0.48847 59 -0.00024 -0.24425 60 0.00000 0.00000 61 -0.00030 0.24426 62 -0.00137 0.48847 63 -0.00339 0.73273 64 -0.00646 0.97700 65 -0.01051 1.22127 66 -0.01535 1.46554 67 -0.02075 1.70981 68 -0.02653 1.95408 69 -0.03250 2.19835 70 -0.03852 2.44261 71 -0.04446 2.68688 72 -0.05022 2.93115 73 -0.05570 3.17541 74 -0.06081 3.41967 75 -0.06547 3.66390 76 -0.06963 3.90810 77 -0.07324 4.15224 78 -0.07630 4.39625 79 -0.07883 4.64012 80 -0.08092 4.88389 81 -0.08267 5.12772 82 -0.08414 5.37169 83 -0.08540 5.61574 84 -0.08647 5.85977 85 -0.08740 6.10375 86 -0.08822 6.34769 87 -0.08895 6.59166 88 -0.08962 6.83570 89 -0.09026 7.07984 90 -0.09087 7.32404 91 -0.09145 7.56829 92 -0.09202 7.81256 93 -0.09257 8.05684 94 -0.09310 8.30114 95 -0.09362 8.54543 96 -0.09413 8.78973 97 -0.09462 9.03402 98 -0.09510 9.27832 99 -0.09556 9.52262 100 -0.09601 9.76692 101 -0.09645 10.01122 102 -0.09687 10.25552 103 -0.09728 10.49982 104 -0.09768 10.74412 105 -0.09807 10.98842 106 -0.09845 11.23272 107 -0.09881 11.47702 108 -0.09916 11.72132 109 -0.09950 11.96562 110 -0.09983 12.20992 111 -0.10014 12.45421 112 -0.10045 12.69851 113 -0.10074 12.94281 114 -0.10103 13.18711 115 -0.10130 13.43141 116 -0.10157 13.67571 117 -0.10182 13.92001 118 -0.10207 14.16431 119 -0.10230 14.40861 120 -0.10252 14.65291 121 -0.10274 14.89721 122 -0.10295 15.14151 123 -0.10314 15.38581 124 -0.10333 15.63011 125 -0.10351 15.87441 126 -0.10369 16.11871 127 -0.10385 16.36301 128 -0.10400 16.60731 129 -0.10415 16.85161 130 -0.10429 17.09591 131 -0.10442 17.34021 132 -0.10455 17.58451 133 -0.10467 17.82881 134 -0.10478 18.07311 135 -0.10488 18.31741 136 -0.10498 18.56171 137 -0.10507 18.80601 138 -0.10515 19.05031 139 -0.10523 19.29461 140 -0.10529 19.53891 141 -0.10536 19.78321 142 -0.10541 20.02751 143 -0.10546 20.27181 144 -0.10551 20.51612 145 -0.10555 20.76042 -------------------------------------------------------------------------- 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 2.872359 0.729139 0.528466 2 6 0 1.967851 1.416332 -0.194904 3 6 0 0.943061 0.743907 -1.012264 4 6 0 0.943071 -0.743924 -1.012278 5 6 0 1.967855 -1.416350 -0.194911 6 6 0 2.872358 -0.729158 0.528465 7 1 0 3.628434 1.228935 1.132425 8 1 0 1.958198 2.506443 -0.206984 9 1 0 1.958203 -2.506460 -0.206994 10 1 0 3.628431 -1.228954 1.132426 11 6 0 0.057445 -1.470165 -1.714674 12 6 0 0.057411 1.470150 -1.714629 13 1 0 0.049414 2.549963 -1.726031 14 1 0 -0.717485 1.039452 -2.333530 15 1 0 -0.717442 -1.039465 -2.333586 16 1 0 0.049463 -2.549978 -1.726098 17 16 0 -2.121608 -0.000109 0.890437 18 8 0 -3.134875 0.000099 -0.084831 19 8 0 -2.007943 0.000176 2.291099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346712 0.000000 3 C 2.469060 1.473237 0.000000 4 C 2.875058 2.526852 1.487831 0.000000 5 C 2.438140 2.832682 2.526852 1.473237 0.000000 6 C 1.458296 2.438139 2.875058 2.469060 1.346712 7 H 1.089133 2.134117 3.470759 3.962713 3.393652 8 H 2.129644 1.090220 2.187581 3.499123 3.922823 9 H 3.441756 3.922823 3.499123 2.187581 1.090220 10 H 2.184157 3.393652 3.962713 3.470759 2.134117 11 C 4.218098 3.780373 2.485923 1.343547 2.441770 12 C 3.674847 2.441770 1.343547 2.485923 3.780373 13 H 4.045636 2.703677 2.137734 3.486797 4.664374 14 H 4.601554 3.453519 2.142546 2.771928 4.220866 15 H 4.919956 4.220865 2.771927 2.142545 3.453518 16 H 4.878976 4.664374 3.486797 2.137733 2.703677 17 S 5.059894 4.461832 3.683208 3.683183 4.461773 18 O 6.082309 5.296758 4.247698 4.247748 5.296819 19 O 5.239810 4.898230 4.491522 4.491599 4.898343 6 7 8 9 10 6 C 0.000000 7 H 2.184157 0.000000 8 H 3.441756 2.493136 0.000000 9 H 2.129644 4.305449 5.012903 0.000000 10 H 1.089133 2.457889 4.305449 2.493136 0.000000 11 C 3.674847 5.305004 4.658262 2.638160 4.573412 12 C 4.218098 4.573412 2.638160 4.658262 5.305004 13 H 4.878975 4.767103 2.439847 5.614122 5.938043 14 H 4.919957 5.561992 3.719347 4.924933 6.003791 15 H 4.601553 6.003791 4.924931 3.719347 5.561992 16 H 4.045637 5.938044 5.614122 2.439848 4.767103 17 S 5.059865 5.884903 4.912428 4.912332 5.884859 18 O 6.082335 6.980981 5.677682 5.677781 6.981016 19 O 5.239862 5.883972 5.315267 5.315450 5.884046 11 12 13 14 15 11 C 0.000000 12 C 2.940315 0.000000 13 H 4.020152 1.079903 0.000000 14 H 2.698459 1.081205 1.799676 0.000000 15 H 1.081205 2.698458 3.720374 2.078918 0.000000 16 H 1.079903 4.020152 5.099941 3.720376 1.799676 17 S 3.700803 3.700831 4.249954 3.666908 3.666915 18 O 3.874142 3.874014 4.397163 3.461312 3.461441 19 O 4.740670 4.740503 5.183770 4.912492 4.912633 16 17 18 19 16 H 0.000000 17 S 4.249897 0.000000 18 O 4.397346 1.406363 0.000000 19 O 5.184021 1.405267 2.629642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963881 0.5632218 0.5347257 ********************************************************************** 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 -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 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 4.133034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.946358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946352 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174332 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133029 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851641 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847566 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.369081 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.369076 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841571 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.836006 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841572 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856726 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.576386 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.567730 Mulliken charges: 1 1 C -0.133034 2 C -0.174325 3 C 0.053642 4 C 0.053648 5 C -0.174332 6 C -0.133029 7 H 0.148359 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369081 12 C -0.369076 13 H 0.158429 14 H 0.163994 15 H 0.163994 16 H 0.158428 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015325 2 C -0.021891 3 C 0.053642 4 C 0.053648 5 C -0.021898 6 C 0.015329 11 C -0.046660 12 C -0.046653 17 S 1.143274 18 O -0.576386 19 O -0.567730 APT charges: 1 1 C -0.133034 2 C -0.174325 3 C 0.053642 4 C 0.053648 5 C -0.174332 6 C -0.133029 7 H 0.148359 8 H 0.152434 9 H 0.152434 10 H 0.148358 11 C -0.369081 12 C -0.369076 13 H 0.158429 14 H 0.163994 15 H 0.163994 16 H 0.158428 17 S 1.143274 18 O -0.576386 19 O -0.567730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015325 2 C -0.021891 3 C 0.053642 4 C 0.053648 5 C -0.021898 6 C 0.015329 11 C -0.046660 12 C -0.046653 17 S 1.143274 18 O -0.576386 19 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4965 Y= -0.0011 Z= -0.6505 Tot= 2.5799 N-N= 3.206015170793D+02 E-N=-5.697957539170D+02 KE=-3.403485693781D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.164 -0.001 70.631 51.868 0.002 77.915 This type of calculation cannot be archived. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 12 minutes 22.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:08:41 2016.