Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 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; -------------- ex4 DA irc pm6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71891 -1.13928 -0.45129 C -1.56599 -1.55526 0.12467 C -0.58479 -0.60663 0.64641 C -0.88533 0.81536 0.51405 C -2.13013 1.19755 -0.14344 C -3.01035 0.27198 -0.59321 H 0.8893 -2.0961 1.12503 H -3.45814 -1.84845 -0.8242 H -1.33773 -2.61447 0.23632 C 0.63136 -1.04487 1.10552 C 0.04297 1.76542 0.8516 H -2.32729 2.2651 -0.24807 H -3.94715 0.55357 -1.06876 H 0.86717 1.59228 1.53394 O 1.45939 1.18655 -0.55384 O 3.255 -0.65127 -0.16761 S 1.98404 -0.16845 -0.60391 H -0.06628 2.80494 0.56515 H 1.24726 -0.46952 1.7889 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 -2.718905 -1.139280 -0.451293 2 6 0 -1.565994 -1.555264 0.124672 3 6 0 -0.584785 -0.606629 0.646414 4 6 0 -0.885325 0.815358 0.514046 5 6 0 -2.130128 1.197547 -0.143436 6 6 0 -3.010354 0.271982 -0.593205 7 1 0 0.889303 -2.096097 1.125027 8 1 0 -3.458139 -1.848451 -0.824201 9 1 0 -1.337733 -2.614466 0.236324 10 6 0 0.631363 -1.044868 1.105515 11 6 0 0.042973 1.765421 0.851595 12 1 0 -2.327291 2.265102 -0.248069 13 1 0 -3.947146 0.553573 -1.068759 14 1 0 0.867173 1.592281 1.533936 15 8 0 1.459394 1.186552 -0.553842 16 8 0 3.254995 -0.651271 -0.167613 17 16 0 1.984042 -0.168451 -0.603907 18 1 0 -0.066276 2.804938 0.565152 19 1 0 1.247256 -0.469516 1.788897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354246 0.000000 3 C 2.458281 1.461128 0.000000 4 C 2.848597 2.496952 1.459415 0.000000 5 C 2.429443 2.822782 2.503398 1.458727 0.000000 6 C 1.448013 2.437284 2.862167 2.457033 1.354164 7 H 4.052092 2.705863 2.149540 3.463982 4.644788 8 H 1.090161 2.136944 3.458467 3.937786 3.391925 9 H 2.134626 1.089256 2.183235 3.470662 3.911975 10 C 3.695519 2.459865 1.371803 2.471967 3.770164 11 C 4.214591 3.760870 2.462275 1.370509 2.456611 12 H 3.432853 3.913273 3.476099 2.182165 1.090640 13 H 2.180732 3.397257 3.948843 3.456668 2.138336 14 H 4.925699 4.220588 2.780482 2.171413 3.457341 15 O 4.783115 4.138950 2.972336 2.603051 3.612924 16 O 6.000509 4.913712 3.925372 4.444987 5.693704 17 S 4.804530 3.880314 2.890359 3.232795 4.359401 18 H 4.860705 4.631904 3.451702 2.152181 2.710219 19 H 4.604071 3.444252 2.163433 2.797150 4.233171 6 7 8 9 10 6 C 0.000000 7 H 4.875187 0.000000 8 H 2.179474 4.770856 0.000000 9 H 3.437639 2.453200 2.491508 0.000000 10 C 4.228693 1.082588 4.592774 2.663920 0.000000 11 C 3.693320 3.962620 5.303409 4.633392 2.882430 12 H 2.134999 5.590342 4.304888 5.002404 4.641306 13 H 1.087669 5.935039 2.463464 4.306826 5.314624 14 H 4.615532 3.711041 6.008974 4.923630 2.682108 15 O 4.562525 3.730870 5.785021 4.784979 2.901437 16 O 6.347293 3.058584 6.850585 5.011033 2.942655 17 S 5.013790 2.811314 5.699848 4.209889 2.349462 18 H 4.052808 5.024613 5.923602 5.576260 3.949645 19 H 4.934721 1.792936 5.556121 3.700468 1.085065 11 12 13 14 15 11 C 0.000000 12 H 2.660281 0.000000 13 H 4.591011 2.495354 0.000000 14 H 1.083915 3.719251 5.570512 0.000000 15 O 2.077641 3.949146 5.467767 2.207750 0.000000 16 O 4.146839 6.298700 7.357618 3.691949 2.598259 17 S 3.102595 4.963506 5.993029 2.986293 1.453890 18 H 1.083781 2.462710 4.774878 1.811189 2.489777 19 H 2.706248 4.940117 6.016205 2.111984 2.876802 16 17 18 19 16 O 0.000000 17 S 1.427862 0.000000 18 H 4.849038 3.796254 0.000000 19 H 2.809267 2.521707 3.734296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0111525 0.6908220 0.5919334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3120121589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372776338099E-02 A.U. after 21 cycles NFock= 20 Conv=0.72D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16876 -1.10166 -1.08059 -1.01844 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84889 -0.77588 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63685 -0.61352 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51311 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44368 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03881 -0.01313 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16550 0.17960 0.18552 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20985 0.21089 0.21237 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259753 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069817 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823318 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839419 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543384 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856674 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845519 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852413 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638736 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633132 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852220 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.821429 Mulliken charges: 1 1 C -0.055146 2 C -0.259753 3 C 0.204452 4 C -0.142452 5 C -0.069817 6 C -0.221112 7 H 0.176682 8 H 0.141274 9 H 0.160581 10 C -0.543384 11 C -0.089312 12 H 0.143326 13 H 0.154481 14 H 0.147587 15 O -0.638736 16 O -0.633132 17 S 1.198111 18 H 0.147780 19 H 0.178571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086128 2 C -0.099173 3 C 0.204452 4 C -0.142452 5 C 0.073509 6 C -0.066630 10 C -0.188132 11 C 0.206055 15 O -0.638736 16 O -0.633132 17 S 1.198111 APT charges: 1 1 C -0.055146 2 C -0.259753 3 C 0.204452 4 C -0.142452 5 C -0.069817 6 C -0.221112 7 H 0.176682 8 H 0.141274 9 H 0.160581 10 C -0.543384 11 C -0.089312 12 H 0.143326 13 H 0.154481 14 H 0.147587 15 O -0.638736 16 O -0.633132 17 S 1.198111 18 H 0.147780 19 H 0.178571 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086128 2 C -0.099173 3 C 0.204452 4 C -0.142452 5 C 0.073509 6 C -0.066630 10 C -0.188132 11 C 0.206055 15 O -0.638736 16 O -0.633132 17 S 1.198111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8187 Y= 0.5582 Z= -0.3814 Tot= 2.8986 N-N= 3.373120121589D+02 E-N=-6.031409025541D+02 KE=-3.430468611197D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.233 -14.941 106.591 18.829 -1.832 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001804 0.000000485 0.000002422 2 6 0.000002444 -0.000000186 -0.000001531 3 6 -0.000009131 0.000003100 -0.000007251 4 6 0.000003247 -0.000004912 -0.000008097 5 6 -0.000000908 -0.000000259 0.000003937 6 6 -0.000000305 -0.000001187 -0.000000004 7 1 -0.000001006 -0.000000462 0.000000247 8 1 0.000000286 0.000000139 -0.000000646 9 1 0.000001454 0.000000331 -0.000002566 10 6 0.000008171 0.000002788 0.000014149 11 6 -0.000006498 0.000008845 0.000003514 12 1 0.000000391 -0.000000104 -0.000000293 13 1 -0.000000177 -0.000000042 0.000000037 14 1 0.000003885 -0.000006225 -0.000013615 15 8 0.000005504 0.000001421 0.000006158 16 8 -0.000004773 -0.000000267 -0.000002422 17 16 0.000003450 -0.000008521 -0.000002484 18 1 -0.000004133 0.000003450 0.000007889 19 1 -0.000000095 0.000001604 0.000000557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014149 RMS 0.000004632 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 0.2694 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 -2.766116 -1.139425 -0.433768 2 6 0 -1.614487 -1.555117 0.141649 3 6 0 -0.632177 -0.606831 0.667727 4 6 0 -0.934164 0.819617 0.535589 5 6 0 -2.180489 1.199053 -0.125868 6 6 0 -3.058268 0.273593 -0.575981 7 1 0 0.834158 -2.098127 1.156958 8 1 0 -3.505873 -1.847606 -0.807362 9 1 0 -1.385541 -2.614292 0.253039 10 6 0 0.573221 -1.047818 1.137978 11 6 0 -0.020955 1.772018 0.885377 12 1 0 -2.377529 2.266660 -0.230867 13 1 0 -3.994952 0.553340 -1.053009 14 1 0 0.820836 1.595433 1.544856 15 8 0 1.424263 1.184706 -0.548200 16 8 0 3.208472 -0.653005 -0.150423 17 16 0 1.942616 -0.165472 -0.591746 18 1 0 -0.134443 2.813303 0.608498 19 1 0 1.201736 -0.465421 1.803585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352831 0.000000 3 C 2.459805 1.463195 0.000000 4 C 2.851937 2.501477 1.464038 0.000000 5 C 2.430276 2.824425 2.507644 1.461104 0.000000 6 C 1.449896 2.437966 2.864938 2.458770 1.352618 7 H 4.051110 2.705841 2.147895 3.467894 4.648133 8 H 1.090108 2.136238 3.460281 3.940975 3.391639 9 H 2.133758 1.089347 2.183902 3.474954 3.913709 10 C 3.691876 2.456846 1.366964 2.474347 3.772089 11 C 4.213378 3.763284 2.465742 1.365054 2.452446 12 H 3.434179 3.914969 3.480039 2.182817 1.090703 13 H 2.181502 3.396971 3.951605 3.458753 2.137478 14 H 4.925508 4.222056 2.780390 2.168072 3.457801 15 O 4.793115 4.149280 2.986139 2.621081 3.629436 16 O 6.001049 4.915287 3.927097 4.449793 5.698388 17 S 4.810998 3.888698 2.900109 3.243016 4.367948 18 H 4.861695 4.635900 3.456669 2.149338 2.707655 19 H 4.604767 3.446822 2.161807 2.796642 4.234703 6 7 8 9 10 6 C 0.000000 7 H 4.876384 0.000000 8 H 2.180224 4.770450 0.000000 9 H 3.438775 2.451645 2.491600 0.000000 10 C 4.227469 1.082404 4.589447 2.659644 0.000000 11 C 3.688647 3.972783 5.302047 4.636989 2.892806 12 H 2.134204 5.593957 4.304962 5.004188 4.643966 13 H 1.087745 5.935869 2.462536 4.306818 5.313410 14 H 4.614397 3.713896 6.008982 4.925310 2.685822 15 O 4.574274 3.746036 5.793818 4.792637 2.924317 16 O 6.349151 3.071642 6.851356 5.011425 2.959798 17 S 5.020147 2.832278 5.706322 4.217466 2.376073 18 H 4.049922 5.035985 5.924127 5.581253 3.960984 19 H 4.935191 1.794149 5.557794 3.703491 1.085012 11 12 13 14 15 11 C 0.000000 12 H 2.654075 0.000000 13 H 4.586411 2.495484 0.000000 14 H 1.083839 3.719312 5.570159 0.000000 15 O 2.118663 3.965469 5.479173 2.216688 0.000000 16 O 4.169271 6.303516 7.359296 3.691917 2.592067 17 S 3.129117 4.970830 5.998681 2.987347 1.446917 18 H 1.083427 2.456580 4.771956 1.809014 2.533740 19 H 2.710021 4.941093 6.016940 2.111668 2.881550 16 17 18 19 16 O 0.000000 17 S 1.426480 0.000000 18 H 4.875073 3.824639 0.000000 19 H 2.807191 2.525170 3.736795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9971957 0.6881619 0.5905127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9585395132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.090159 0.002145 0.034681 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387307470595E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=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 -0.000079846 0.000009721 -0.000121505 2 6 0.000057685 -0.000053795 -0.000017095 3 6 -0.000397056 0.000076039 0.000128500 4 6 -0.000481238 -0.000077466 0.000201011 5 6 -0.000125127 0.000081140 0.000063606 6 6 -0.000090262 -0.000130871 -0.000125628 7 1 -0.000089061 -0.000033843 0.000156708 8 1 0.000001874 -0.000001126 -0.000016292 9 1 0.000000821 -0.000006926 -0.000019020 10 6 -0.000558334 -0.000324126 0.001392943 11 6 -0.000924789 0.000632673 0.001407699 12 1 -0.000022111 0.000002223 -0.000012058 13 1 0.000001072 -0.000012103 -0.000024822 14 1 -0.000160231 0.000083284 -0.000085040 15 8 0.001262245 0.000169500 -0.001498943 16 8 0.000155696 -0.000418865 -0.000117310 17 16 0.001740600 0.000011630 -0.001567405 18 1 -0.000210866 0.000053271 0.000273588 19 1 -0.000081071 -0.000060362 -0.000018936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740600 RMS 0.000528560 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 = 0.000003298 at pt 18 Maximum DWI gradient std dev = 0.071259138 at pt 20 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.26926 # 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 -2.765962 -1.140531 -0.434841 2 6 0 -1.615285 -1.555832 0.140513 3 6 0 -0.632926 -0.607617 0.670735 4 6 0 -0.936398 0.822203 0.539010 5 6 0 -2.183587 1.199336 -0.125919 6 6 0 -3.058916 0.273639 -0.577174 7 1 0 0.824989 -2.100839 1.173632 8 1 0 -3.505645 -1.848130 -0.809539 9 1 0 -1.385427 -2.614967 0.251069 10 6 0 0.562976 -1.051014 1.152803 11 6 0 -0.036206 1.777163 0.900613 12 1 0 -2.380776 2.266901 -0.231515 13 1 0 -3.995125 0.551860 -1.056180 14 1 0 0.819849 1.598438 1.540024 15 8 0 1.436183 1.183194 -0.560765 16 8 0 3.209893 -0.656752 -0.151474 17 16 0 1.949423 -0.163932 -0.598323 18 1 0 -0.157134 2.820663 0.636459 19 1 0 1.201353 -0.462902 1.803114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351875 0.000000 3 C 2.460922 1.464676 0.000000 4 C 2.854473 2.504944 1.467594 0.000000 5 C 2.430961 2.825757 2.510834 1.462819 0.000000 6 C 1.451191 2.438465 2.866935 2.460056 1.351572 7 H 4.050224 2.705422 2.146657 3.471226 4.650970 8 H 1.090058 2.135766 3.461589 3.943386 3.391492 9 H 2.133146 1.089415 2.184452 3.478316 3.915110 10 C 3.689235 2.454465 1.363515 2.476653 3.773965 11 C 4.212831 3.765648 2.469028 1.361268 2.449265 12 H 3.435156 3.916334 3.483086 2.183366 1.090747 13 H 2.181992 3.396775 3.953606 3.460279 2.136885 14 H 4.925453 4.223498 2.780809 2.165403 3.457640 15 O 4.803497 4.159990 3.000803 2.639879 3.645832 16 O 6.002099 4.916905 3.930103 4.455986 5.703976 17 S 4.818229 3.897488 2.911339 3.254835 4.377606 18 H 4.862584 4.639599 3.461309 2.147228 2.704891 19 H 4.605129 3.448506 2.160511 2.796325 4.235803 6 7 8 9 10 6 C 0.000000 7 H 4.877314 0.000000 8 H 2.180702 4.769825 0.000000 9 H 3.439564 2.449774 2.491637 0.000000 10 C 4.226776 1.082228 4.586923 2.656191 0.000000 11 C 3.685271 3.981846 5.301357 4.640379 2.901932 12 H 2.133647 5.597189 4.304988 5.005621 4.646566 13 H 1.087815 5.936529 2.461783 4.306765 5.312730 14 H 4.613290 3.717380 6.009091 4.927213 2.689892 15 O 4.586227 3.763850 5.802800 4.800687 2.947965 16 O 6.351757 3.086918 6.852072 5.011349 2.977038 17 S 5.027462 2.855834 5.713047 4.224958 2.403246 18 H 4.047293 5.047207 5.924615 5.585992 3.971782 19 H 4.935399 1.794641 5.558835 3.705626 1.084576 11 12 13 14 15 11 C 0.000000 12 H 2.649258 0.000000 13 H 4.582952 2.495508 0.000000 14 H 1.083337 3.718763 5.569522 0.000000 15 O 2.157859 3.981457 5.490276 2.228364 0.000000 16 O 4.191419 6.309495 7.361489 3.695856 2.588236 17 S 3.155532 4.979369 6.004968 2.992392 1.442073 18 H 1.083186 2.450432 4.768927 1.806864 2.579401 19 H 2.713661 4.941982 6.017366 2.112790 2.890105 16 17 18 19 16 O 0.000000 17 S 1.425248 0.000000 18 H 4.904093 3.856173 0.000000 19 H 2.809311 2.532961 3.740103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9827698 0.6852667 0.5889618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5764960967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000381 0.000092 0.000338 Rot= 1.000000 -0.000050 0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423108870518E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042667 -0.000074142 -0.000188132 2 6 -0.000020368 -0.000080102 -0.000087939 3 6 -0.000352284 0.000026545 0.000337562 4 6 -0.000535218 0.000121521 0.000422559 5 6 -0.000334620 0.000067167 0.000063375 6 6 -0.000121074 -0.000100717 -0.000186787 7 1 -0.000125528 -0.000037990 0.000225229 8 1 0.000004358 -0.000005187 -0.000028236 9 1 0.000000914 -0.000007682 -0.000023491 10 6 -0.001165299 -0.000415376 0.002062852 11 6 -0.001749456 0.000805009 0.002086898 12 1 -0.000038868 0.000001829 -0.000009193 13 1 0.000000822 -0.000018588 -0.000038642 14 1 -0.000132859 0.000088450 -0.000064596 15 8 0.002055752 -0.000005546 -0.002301641 16 8 0.000259432 -0.000718073 -0.000192567 17 16 0.002648077 0.000335306 -0.002446574 18 1 -0.000285395 0.000045612 0.000370138 19 1 -0.000065719 -0.000028033 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648077 RMS 0.000820653 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 = 0.000002062 at pt 14 Maximum DWI gradient std dev = 0.038656243 at pt 25 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.53851 # 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 -2.765842 -1.141591 -0.436147 2 6 0 -1.616079 -1.556413 0.139522 3 6 0 -0.634115 -0.608135 0.673872 4 6 0 -0.939093 0.824531 0.542630 5 6 0 -2.186833 1.199530 -0.125686 6 6 0 -3.059668 0.273494 -0.578501 7 1 0 0.815115 -2.103288 1.191364 8 1 0 -3.505152 -1.848785 -0.812202 9 1 0 -1.385242 -2.615489 0.249167 10 6 0 0.552860 -1.053750 1.167679 11 6 0 -0.050925 1.781996 0.915620 12 1 0 -2.384306 2.267020 -0.231875 13 1 0 -3.995235 0.550319 -1.059703 14 1 0 0.817573 1.601950 1.536932 15 8 0 1.447866 1.182188 -0.573323 16 8 0 3.211458 -0.660945 -0.152537 17 16 0 1.956573 -0.162441 -0.605103 18 1 0 -0.180145 2.827549 0.664758 19 1 0 1.199959 -0.460622 1.803994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351083 0.000000 3 C 2.461905 1.465952 0.000000 4 C 2.856685 2.507928 1.470635 0.000000 5 C 2.431560 2.826892 2.513539 1.464283 0.000000 6 C 1.452261 2.438865 2.868626 2.461181 1.350713 7 H 4.049309 2.704838 2.145588 3.474223 4.653484 8 H 1.090010 2.135382 3.462728 3.945485 3.391386 9 H 2.132624 1.089472 2.184957 3.481222 3.916304 10 C 3.686971 2.452361 1.360635 2.478820 3.775709 11 C 4.212530 3.767892 2.472099 1.358198 2.446566 12 H 3.435975 3.917493 3.485694 2.183867 1.090783 13 H 2.182381 3.396593 3.955304 3.461599 2.136395 14 H 4.925538 4.225006 2.781501 2.163075 3.457267 15 O 4.813949 4.170833 3.015858 2.659106 3.662201 16 O 6.003297 4.918565 3.933723 4.462843 5.709959 17 S 4.825814 3.906593 2.923369 3.267459 4.387780 18 H 4.863321 4.642941 3.465558 2.145460 2.702229 19 H 4.605380 3.449826 2.159343 2.796104 4.236759 6 7 8 9 10 6 C 0.000000 7 H 4.878058 0.000000 8 H 2.181088 4.769042 0.000000 9 H 3.440197 2.447787 2.491657 0.000000 10 C 4.226237 1.082067 4.584700 2.653099 0.000000 11 C 3.682459 3.990174 5.300908 4.643537 2.910248 12 H 2.133169 5.600134 4.304989 5.006838 4.649001 13 H 1.087876 5.937037 2.461126 4.306686 5.312197 14 H 4.612249 3.721319 6.009323 4.929253 2.694284 15 O 4.598218 3.782704 5.811734 4.808882 2.971791 16 O 6.354655 3.103044 6.852662 5.011115 2.994230 17 S 5.035218 2.880470 5.719886 4.232606 2.430555 18 H 4.044816 5.057767 5.924963 5.590317 3.981797 19 H 4.935547 1.794930 5.559636 3.707318 1.084175 11 12 13 14 15 11 C 0.000000 12 H 2.645120 0.000000 13 H 4.580012 2.495487 0.000000 14 H 1.082928 3.717933 5.568803 0.000000 15 O 2.196155 3.997373 5.501198 2.242018 0.000000 16 O 4.213320 6.316000 7.363867 3.702120 2.585432 17 S 3.181742 4.988468 6.011548 2.999785 1.437992 18 H 1.082964 2.444681 4.765968 1.805055 2.624972 19 H 2.717214 4.942848 6.017708 2.114650 2.900331 16 17 18 19 16 O 0.000000 17 S 1.424099 0.000000 18 H 4.933613 3.888207 0.000000 19 H 2.813232 2.542661 3.743610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9683473 0.6822649 0.5873625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1864622863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000415 0.000092 0.000382 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470835764992E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030227 -0.000112921 -0.000254979 2 6 -0.000056916 -0.000074958 -0.000109307 3 6 -0.000396551 0.000034870 0.000455794 4 6 -0.000628021 0.000192073 0.000556068 5 6 -0.000472986 0.000048032 0.000110556 6 6 -0.000155587 -0.000114124 -0.000237025 7 1 -0.000152132 -0.000034563 0.000273184 8 1 0.000009234 -0.000008957 -0.000040791 9 1 0.000003374 -0.000006137 -0.000027594 10 6 -0.001456426 -0.000389704 0.002444271 11 6 -0.002117630 0.000856691 0.002421216 12 1 -0.000051562 0.000000172 -0.000003716 13 1 0.000001099 -0.000022897 -0.000050227 14 1 -0.000128779 0.000088825 -0.000041590 15 8 0.002434683 0.000011342 -0.002718432 16 8 0.000339708 -0.000966245 -0.000237969 17 16 0.003260605 0.000466386 -0.002989952 18 1 -0.000329523 0.000044272 0.000427594 19 1 -0.000072364 -0.000012158 0.000022898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260605 RMS 0.000986852 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 = 0.000001375 at pt 14 Maximum DWI gradient std dev = 0.021691116 at pt 25 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 0.80780 # 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 -2.765730 -1.142632 -0.437724 2 6 0 -1.616849 -1.556849 0.138636 3 6 0 -0.635738 -0.608367 0.677142 4 6 0 -0.942272 0.826634 0.546433 5 6 0 -2.190327 1.199623 -0.125098 6 6 0 -3.060562 0.273146 -0.579949 7 1 0 0.804731 -2.105235 1.210121 8 1 0 -3.504326 -1.849612 -0.815449 9 1 0 -1.384893 -2.615837 0.247241 10 6 0 0.542886 -1.055843 1.182616 11 6 0 -0.065099 1.786442 0.930339 12 1 0 -2.388272 2.267007 -0.231761 13 1 0 -3.995336 0.548677 -1.063553 14 1 0 0.814174 1.605612 1.535436 15 8 0 1.459346 1.181661 -0.585794 16 8 0 3.213143 -0.665677 -0.153649 17 16 0 1.964076 -0.160984 -0.612078 18 1 0 -0.203170 2.833883 0.693232 19 1 0 1.197500 -0.458235 1.806242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350442 0.000000 3 C 2.462768 1.467032 0.000000 4 C 2.858596 2.510447 1.473186 0.000000 5 C 2.432073 2.827821 2.515783 1.465509 0.000000 6 C 1.453128 2.439171 2.870037 2.462162 1.350022 7 H 4.048480 2.704229 2.144676 3.476832 4.655671 8 H 1.089964 2.135078 3.463713 3.947295 3.391314 9 H 2.132186 1.089520 2.185402 3.483682 3.917282 10 C 3.685101 2.450582 1.358269 2.480755 3.777261 11 C 4.212419 3.769921 2.474843 1.355745 2.444360 12 H 3.436645 3.918438 3.487873 2.184302 1.090811 13 H 2.182687 3.396425 3.956725 3.462733 2.135998 14 H 4.925638 4.226355 2.782196 2.161026 3.456765 15 O 4.824472 4.181771 3.031268 2.678759 3.678679 16 O 6.004590 4.920207 3.937942 4.470411 5.716436 17 S 4.833745 3.915997 2.936201 3.280914 4.398576 18 H 4.863995 4.645922 3.469360 2.144031 2.699864 19 H 4.605537 3.450858 2.158279 2.795824 4.237445 6 7 8 9 10 6 C 0.000000 7 H 4.878682 0.000000 8 H 2.181396 4.768254 0.000000 9 H 3.440688 2.445876 2.491667 0.000000 10 C 4.225836 1.081916 4.582822 2.650441 0.000000 11 C 3.680195 3.997503 5.300654 4.646346 2.917511 12 H 2.132766 5.602749 4.304976 5.007832 4.651181 13 H 1.087931 5.937465 2.460577 4.306593 5.311800 14 H 4.611279 3.725091 6.009548 4.931123 2.698411 15 O 4.610315 3.802304 5.820601 4.817119 2.995596 16 O 6.357869 3.119718 6.853033 5.010566 3.011329 17 S 5.043460 2.905960 5.726800 4.240322 2.457942 18 H 4.042655 5.067339 5.925274 5.594178 3.990748 19 H 4.935577 1.795059 5.560248 3.708704 1.083774 11 12 13 14 15 11 C 0.000000 12 H 2.641695 0.000000 13 H 4.577601 2.495434 0.000000 14 H 1.082572 3.717000 5.568055 0.000000 15 O 2.233462 4.013413 5.512031 2.257343 0.000000 16 O 4.234948 6.323179 7.366461 3.710365 2.583642 17 S 3.207658 4.998272 6.018475 3.009145 1.434621 18 H 1.082782 2.439597 4.763296 1.803592 2.670151 19 H 2.720282 4.943497 6.017902 2.116539 2.911986 16 17 18 19 16 O 0.000000 17 S 1.423039 0.000000 18 H 4.963397 3.920461 0.000000 19 H 2.819046 2.554265 3.746826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9540346 0.6791558 0.5857172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7907520410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524456819886E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016123 -0.000135091 -0.000314758 2 6 -0.000076389 -0.000056936 -0.000110179 3 6 -0.000441695 0.000057782 0.000534888 4 6 -0.000704053 0.000221522 0.000642209 5 6 -0.000572297 0.000025188 0.000167600 6 6 -0.000183689 -0.000132778 -0.000269674 7 1 -0.000165642 -0.000025588 0.000297958 8 1 0.000015083 -0.000012190 -0.000052041 9 1 0.000006104 -0.000003554 -0.000028890 10 6 -0.001585040 -0.000299051 0.002594936 11 6 -0.002242949 0.000823787 0.002521762 12 1 -0.000061659 -0.000001782 0.000004309 13 1 0.000001080 -0.000025694 -0.000057563 14 1 -0.000127710 0.000085480 -0.000014859 15 8 0.002579565 0.000056075 -0.002874438 16 8 0.000383716 -0.001151585 -0.000267463 17 16 0.003612579 0.000539145 -0.003264957 18 1 -0.000341402 0.000033596 0.000445141 19 1 -0.000079482 0.000001672 0.000046019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612579 RMS 0.001062996 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015035001 at pt 25 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.07710 # 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 -2.765583 -1.143673 -0.439592 2 6 0 -1.617597 -1.557149 0.137857 3 6 0 -0.637771 -0.608335 0.680598 4 6 0 -0.945924 0.828564 0.550447 5 6 0 -2.194109 1.199621 -0.124152 6 6 0 -3.061597 0.272615 -0.581508 7 1 0 0.794050 -2.106592 1.229573 8 1 0 -3.503124 -1.850609 -0.819328 9 1 0 -1.384383 -2.616017 0.245339 10 6 0 0.533044 -1.057265 1.197528 11 6 0 -0.078789 1.790487 0.944746 12 1 0 -2.392736 2.266872 -0.231089 13 1 0 -3.995458 0.546920 -1.067673 14 1 0 0.809766 1.609268 1.535444 15 8 0 1.470688 1.181504 -0.598148 16 8 0 3.214902 -0.670939 -0.154824 17 16 0 1.971908 -0.159528 -0.619211 18 1 0 -0.225823 2.839563 0.721386 19 1 0 1.194111 -0.455592 1.809661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349919 0.000000 3 C 2.463533 1.467949 0.000000 4 C 2.860254 2.512569 1.475322 0.000000 5 C 2.432512 2.828568 2.517641 1.466538 0.000000 6 C 1.453836 2.439398 2.871223 2.463021 1.349463 7 H 4.047754 2.703660 2.143889 3.479061 4.657544 8 H 1.089919 2.134837 3.464573 3.948863 3.391267 9 H 2.131816 1.089560 2.185787 3.485753 3.918070 10 C 3.683554 2.449091 1.356305 2.482420 3.778590 11 C 4.212428 3.771694 2.477213 1.353770 2.442590 12 H 3.437195 3.919197 3.489684 2.184673 1.090831 13 H 2.182931 3.396268 3.957920 3.463711 2.135676 14 H 4.925705 4.227475 2.782785 2.159205 3.456202 15 O 4.835037 4.192783 3.047017 2.698861 3.695367 16 O 6.005895 4.921797 3.942707 4.478659 5.723403 17 S 4.841965 3.925691 2.949806 3.295173 4.409996 18 H 4.864610 4.648508 3.472661 2.142869 2.697869 19 H 4.605624 3.451675 2.157291 2.795429 4.237853 6 7 8 9 10 6 C 0.000000 7 H 4.879207 0.000000 8 H 2.181647 4.767518 0.000000 9 H 3.441064 2.444136 2.491672 0.000000 10 C 4.225518 1.081776 4.581239 2.648187 0.000000 11 C 3.678387 4.003774 5.300529 4.648766 2.923685 12 H 2.132423 5.605028 4.304955 5.008629 4.653067 13 H 1.087978 5.937833 2.460125 4.306494 5.311486 14 H 4.610377 3.728461 6.009719 4.932717 2.702066 15 O 4.622550 3.822300 5.829360 4.825356 3.019225 16 O 6.361352 3.136587 6.853106 5.009678 3.028278 17 S 5.052162 2.931964 5.733740 4.248114 2.485318 18 H 4.040838 5.075712 5.925556 5.597521 3.998483 19 H 4.935486 1.795092 5.560726 3.709875 1.083387 11 12 13 14 15 11 C 0.000000 12 H 2.638917 0.000000 13 H 4.575652 2.495361 0.000000 14 H 1.082264 3.716060 5.567314 0.000000 15 O 2.269859 4.029740 5.522853 2.274207 0.000000 16 O 4.256298 6.331047 7.369245 3.720354 2.582705 17 S 3.233246 5.008810 6.025749 3.020224 1.431793 18 H 1.082621 2.435302 4.760998 1.802432 2.714495 19 H 2.722724 4.943879 6.017949 2.118151 2.924744 16 17 18 19 16 O 0.000000 17 S 1.422052 0.000000 18 H 4.992991 3.952439 0.000000 19 H 2.826513 2.567497 3.749480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9399154 0.6759530 0.5840333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3923767330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580010163640E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001335 -0.000146902 -0.000365964 2 6 -0.000084762 -0.000035361 -0.000098772 3 6 -0.000483148 0.000085268 0.000587462 4 6 -0.000762968 0.000226805 0.000694193 5 6 -0.000642226 0.000003857 0.000224152 6 6 -0.000204720 -0.000150960 -0.000287550 7 1 -0.000168378 -0.000014099 0.000304201 8 1 0.000021281 -0.000014694 -0.000061769 9 1 0.000008630 -0.000000813 -0.000028115 10 6 -0.001605610 -0.000181506 0.002592256 11 6 -0.002222577 0.000747018 0.002477031 12 1 -0.000069731 -0.000003604 0.000013469 13 1 0.000000679 -0.000027475 -0.000061220 14 1 -0.000126729 0.000078764 0.000011460 15 8 0.002585348 0.000103580 -0.002862951 16 8 0.000397306 -0.001279527 -0.000286966 17 16 0.003773381 0.000574153 -0.003349578 18 1 -0.000331636 0.000021911 0.000434033 19 1 -0.000085473 0.000013582 0.000064628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773381 RMS 0.001079917 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 = 0.000000608 at pt 67 Maximum DWI gradient std dev = 0.011735487 at pt 71 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.34640 # 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 -2.765363 -1.144730 -0.441771 2 6 0 -1.618328 -1.557330 0.137188 3 6 0 -0.640199 -0.608061 0.684284 4 6 0 -0.950046 0.830360 0.554696 5 6 0 -2.198211 1.199535 -0.122846 6 6 0 -3.062769 0.271916 -0.583166 7 1 0 0.783278 -2.107296 1.249400 8 1 0 -3.501503 -1.851776 -0.823890 9 1 0 -1.383714 -2.616041 0.243501 10 6 0 0.523338 -1.058006 1.212340 11 6 0 -0.092045 1.794143 0.958815 12 1 0 -2.397755 2.266628 -0.229794 13 1 0 -3.995629 0.545031 -1.072007 14 1 0 0.804442 1.612803 1.536869 15 8 0 1.481959 1.181642 -0.610358 16 8 0 3.216699 -0.676720 -0.156077 17 16 0 1.980044 -0.158054 -0.626469 18 1 0 -0.247809 2.844565 0.748805 19 1 0 1.189903 -0.452583 1.814078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349489 0.000000 3 C 2.464211 1.468729 0.000000 4 C 2.861696 2.514354 1.477109 0.000000 5 C 2.432890 2.829167 2.519179 1.467403 0.000000 6 C 1.454418 2.439562 2.872218 2.463775 1.349011 7 H 4.047152 2.703181 2.143210 3.480926 4.659127 8 H 1.089876 2.134646 3.465325 3.950225 3.391242 9 H 2.131503 1.089594 2.186113 3.487490 3.918703 10 C 3.682276 2.447858 1.354663 2.483803 3.779688 11 C 4.212510 3.773193 2.479198 1.352167 2.441206 12 H 3.437650 3.919801 3.491186 2.184983 1.090846 13 H 2.183128 3.396120 3.958926 3.464557 2.135414 14 H 4.925699 4.228318 2.783186 2.157570 3.455629 15 O 4.845634 4.203876 3.063117 2.719447 3.712363 16 O 6.007138 4.923308 3.947984 4.487565 5.730854 17 S 4.850415 3.935661 2.964161 3.310217 4.422047 18 H 4.865185 4.650708 3.475451 2.141924 2.696288 19 H 4.605654 3.452331 2.156358 2.794882 4.237981 6 7 8 9 10 6 C 0.000000 7 H 4.879654 0.000000 8 H 2.181857 4.766882 0.000000 9 H 3.441351 2.442644 2.491677 0.000000 10 C 4.225245 1.081644 4.579917 2.646313 0.000000 11 C 3.676966 4.008972 5.300487 4.650786 2.928775 12 H 2.132133 5.606977 4.304934 5.009266 4.654645 13 H 1.088019 5.938158 2.459757 4.306395 5.311217 14 H 4.609539 3.731250 6.009796 4.933959 2.705099 15 O 4.634964 3.842391 5.837988 4.833586 3.042566 16 O 6.365063 3.153323 6.852807 5.008436 3.045018 17 S 5.061295 2.958154 5.740646 4.255986 2.512593 18 H 4.039390 5.082781 5.925834 5.600342 4.004946 19 H 4.935270 1.795072 5.561106 3.710899 1.083021 11 12 13 14 15 11 C 0.000000 12 H 2.636727 0.000000 13 H 4.574111 2.495281 0.000000 14 H 1.081998 3.715191 5.566602 0.000000 15 O 2.305418 4.046504 5.533748 2.292490 0.000000 16 O 4.277375 6.339623 7.372196 3.731884 2.582480 17 S 3.258489 5.020115 6.033366 3.032821 1.429383 18 H 1.082475 2.431858 4.759136 1.801531 2.757668 19 H 2.724453 4.943967 6.017845 2.119256 2.938346 16 17 18 19 16 O 0.000000 17 S 1.421126 0.000000 18 H 5.022059 3.983771 0.000000 19 H 2.835427 2.582118 3.751400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9260428 0.6726685 0.5823151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9933985820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000474 0.000092 0.000473 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634985767579E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021991 -0.000152449 -0.000407361 2 6 -0.000086585 -0.000015276 -0.000080829 3 6 -0.000516412 0.000110720 0.000621631 4 6 -0.000804045 0.000220106 0.000721874 5 6 -0.000689805 -0.000013994 0.000274169 6 6 -0.000218598 -0.000165425 -0.000293337 7 1 -0.000162987 -0.000002279 0.000296482 8 1 0.000027376 -0.000016388 -0.000069793 9 1 0.000010705 0.000001659 -0.000025921 10 6 -0.001558611 -0.000061391 0.002490733 11 6 -0.002121087 0.000653401 0.002346070 12 1 -0.000076050 -0.000005148 0.000022631 13 1 -0.000000036 -0.000028526 -0.000061941 14 1 -0.000124483 0.000070020 0.000034417 15 8 0.002513784 0.000142604 -0.002747795 16 8 0.000387908 -0.001356956 -0.000299593 17 16 0.003794837 0.000583549 -0.003303660 18 1 -0.000308726 0.000012050 0.000404369 19 1 -0.000089176 0.000023722 0.000077853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794837 RMS 0.001058952 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= -0.0000069421 Current lowest Hessian eigenvalue = 0.0000446370 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 33 Maximum DWI gradient std dev = 0.009877944 at pt 71 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.61571 # 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 -2.765036 -1.145814 -0.444272 2 6 0 -1.619043 -1.557408 0.136636 3 6 0 -0.643011 -0.607564 0.688237 4 6 0 -0.954634 0.832057 0.559198 5 6 0 -2.202659 1.199373 -0.121182 6 6 0 -3.064073 0.271060 -0.584908 7 1 0 0.772599 -2.107319 1.269293 8 1 0 -3.499425 -1.853105 -0.829176 9 1 0 -1.382896 -2.615925 0.241764 10 6 0 0.513779 -1.058078 1.226975 11 6 0 -0.104920 1.797440 0.972522 12 1 0 -2.403375 2.266286 -0.227826 13 1 0 -3.995874 0.542995 -1.076500 14 1 0 0.798290 1.616151 1.539599 15 8 0 1.493228 1.182023 -0.622395 16 8 0 3.218499 -0.682998 -0.157420 17 16 0 1.988452 -0.156558 -0.633819 18 1 0 -0.268927 2.848918 0.775155 19 1 0 1.184982 -0.449147 1.819334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349134 0.000000 3 C 2.464808 1.469390 0.000000 4 C 2.862949 2.515857 1.478603 0.000000 5 C 2.433220 2.829650 2.520453 1.468130 0.000000 6 C 1.454900 2.439679 2.873050 2.464432 1.348644 7 H 4.046685 2.702826 2.142625 3.482455 4.660450 8 H 1.089835 2.134494 3.465980 3.951409 3.391236 9 H 2.131239 1.089622 2.186385 3.488946 3.919214 10 C 3.681221 2.446855 1.353279 2.484909 3.780562 11 C 4.212632 3.774424 2.480807 1.350857 2.440160 12 H 3.438033 3.920286 3.492430 2.185240 1.090854 13 H 2.183289 3.395985 3.959769 3.465285 2.135201 14 H 4.925595 4.228863 2.783357 2.156092 3.455082 15 O 4.856270 4.215073 3.079594 2.740559 3.729758 16 O 6.008259 4.924722 3.953744 4.497107 5.738779 17 S 4.859033 3.945885 2.979235 3.326019 4.434722 18 H 4.865741 4.652550 3.477752 2.141158 2.695132 19 H 4.605637 3.452864 2.155466 2.794169 4.237845 6 7 8 9 10 6 C 0.000000 7 H 4.880041 0.000000 8 H 2.182035 4.766381 0.000000 9 H 3.441573 2.441445 2.491686 0.000000 10 C 4.224991 1.081520 4.578824 2.644788 0.000000 11 C 3.675868 4.013135 5.300496 4.652420 2.932834 12 H 2.131890 5.608618 4.304919 5.009778 4.655924 13 H 1.088055 5.938454 2.459456 4.306303 5.310970 14 H 4.608758 3.733357 6.009758 4.934817 2.707430 15 O 4.647606 3.862326 5.846481 4.841825 3.065541 16 O 6.368963 3.169642 6.852074 5.006835 3.061494 17 S 5.070824 2.984226 5.747455 4.263933 2.539676 18 H 4.038311 5.088539 5.926129 5.602672 4.010160 19 H 4.934931 1.795032 5.561418 3.711826 1.082682 11 12 13 14 15 11 C 0.000000 12 H 2.635061 0.000000 13 H 4.572925 2.495202 0.000000 14 H 1.081772 3.714449 5.565936 0.000000 15 O 2.340208 4.063843 5.544799 2.312061 0.000000 16 O 4.298192 6.348914 7.375293 3.744779 2.582841 17 S 3.283389 5.032211 6.041316 3.046757 1.427297 18 H 1.082339 2.429259 4.757734 1.800845 2.799442 19 H 2.725452 4.943758 6.017596 2.119725 2.952588 16 17 18 19 16 O 0.000000 17 S 1.420250 0.000000 18 H 5.050373 4.014206 0.000000 19 H 2.845600 2.597910 3.752518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124488 0.6693143 0.5805647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5952586813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687862688380E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044232 -0.000153967 -0.000438241 2 6 -0.000084665 0.000001299 -0.000060082 3 6 -0.000539841 0.000131285 0.000641349 4 6 -0.000828259 0.000207918 0.000731717 5 6 -0.000719595 -0.000028045 0.000315031 6 6 -0.000225968 -0.000175287 -0.000289718 7 1 -0.000152119 0.000008350 0.000279161 8 1 0.000033025 -0.000017276 -0.000075953 9 1 0.000012253 0.000003696 -0.000022877 10 6 -0.001471261 0.000046761 0.002329921 11 6 -0.001979066 0.000560067 0.002168425 12 1 -0.000080757 -0.000006430 0.000031000 13 1 -0.000000907 -0.000029023 -0.000060513 14 1 -0.000120766 0.000060716 0.000052603 15 8 0.002403187 0.000171422 -0.002572764 16 8 0.000362984 -0.001391766 -0.000306910 17 16 0.003717384 0.000573070 -0.003172792 18 1 -0.000279432 0.000005287 0.000364572 19 1 -0.000090428 0.000031923 0.000086073 ------------------------------------------------------------------- Cartesian Forces: Max 0.003717384 RMS 0.001014759 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008538371 at pt 71 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.88502 # 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 -2.764576 -1.146931 -0.447099 2 6 0 -1.619744 -1.557398 0.136208 3 6 0 -0.646195 -0.606864 0.692480 4 6 0 -0.959680 0.833682 0.563964 5 6 0 -2.207469 1.199145 -0.119161 6 6 0 -3.065504 0.270058 -0.586717 7 1 0 0.762170 -2.106665 1.288975 8 1 0 -3.496865 -1.854588 -0.835204 9 1 0 -1.381938 -2.615683 0.240160 10 6 0 0.504386 -1.057516 1.241362 11 6 0 -0.117462 1.800427 0.985840 12 1 0 -2.409632 2.265853 -0.225160 13 1 0 -3.996208 0.540802 -1.081107 14 1 0 0.791395 1.619293 1.543504 15 8 0 1.504565 1.182610 -0.634232 16 8 0 3.220277 -0.689742 -0.158861 17 16 0 1.997098 -0.155044 -0.641233 18 1 0 -0.289078 2.852693 0.800195 19 1 0 1.179443 -0.445266 1.825292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.465329 1.469949 0.000000 4 C 2.864040 2.517125 1.479852 0.000000 5 C 2.433513 2.830047 2.521509 1.468741 0.000000 6 C 1.455304 2.439762 2.873742 2.465002 1.348345 7 H 4.046354 2.702607 2.142125 3.483683 4.661543 8 H 1.089795 2.134373 3.466548 3.952439 3.391246 9 H 2.131020 1.089645 2.186610 3.490167 3.919634 10 C 3.680354 2.446053 1.352107 2.485756 3.781230 11 C 4.212771 3.775409 2.482070 1.349780 2.439404 12 H 3.438363 3.920683 3.493462 2.185450 1.090858 13 H 2.183421 3.395862 3.960471 3.465911 2.135028 14 H 4.925386 4.229118 2.783287 2.154750 3.454586 15 O 4.866964 4.226408 3.096474 2.762233 3.747635 16 O 6.009207 4.926023 3.959957 4.507254 5.747165 17 S 4.867758 3.956332 2.994984 3.342546 4.448007 18 H 4.866294 4.654079 3.479608 2.140541 2.694375 19 H 4.605582 3.453302 2.154608 2.793296 4.237471 6 7 8 9 10 6 C 0.000000 7 H 4.880381 0.000000 8 H 2.182187 4.766032 0.000000 9 H 3.441747 2.440556 2.491704 0.000000 10 C 4.224741 1.081403 4.577932 2.643579 0.000000 11 C 3.675039 4.016343 5.300538 4.653705 2.935954 12 H 2.131687 5.609977 4.304912 5.010197 4.656926 13 H 1.088087 5.938731 2.459209 4.306222 5.310727 14 H 4.608031 3.734756 6.009599 4.935292 2.709054 15 O 4.660530 3.881907 5.854850 4.850102 3.088102 16 O 6.373015 3.185309 6.850862 5.004883 3.077653 17 S 5.080710 3.009913 5.754104 4.271942 2.566478 18 H 4.037582 5.093060 5.926460 5.604562 4.014218 19 H 4.934476 1.794993 5.561681 3.712685 1.082371 11 12 13 14 15 11 C 0.000000 12 H 2.633853 0.000000 13 H 4.572044 2.495129 0.000000 14 H 1.081583 3.713864 5.565327 0.000000 15 O 2.374301 4.081874 5.556088 2.332776 0.000000 16 O 4.318771 6.358916 7.378511 3.758878 2.583669 17 S 3.307959 5.045109 6.049579 3.061873 1.425466 18 H 1.082210 2.427443 4.756779 1.800335 2.839704 19 H 2.725762 4.943276 6.017213 2.119526 2.967312 16 17 18 19 16 O 0.000000 17 S 1.419420 0.000000 18 H 5.077815 4.043612 0.000000 19 H 2.856858 2.614676 3.752854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991499 0.6659027 0.5787830 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1989156431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737790364627E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066090 -0.000152689 -0.000458181 2 6 -0.000080680 0.000014055 -0.000039215 3 6 -0.000552873 0.000146252 0.000648498 4 6 -0.000837218 0.000193728 0.000728036 5 6 -0.000734906 -0.000038822 0.000345984 6 6 -0.000227837 -0.000180740 -0.000279160 7 1 -0.000138110 0.000016946 0.000256044 8 1 0.000037971 -0.000017433 -0.000080122 9 1 0.000013296 0.000005277 -0.000019453 10 6 -0.001362139 0.000135579 0.002138080 11 6 -0.001821956 0.000476766 0.001970577 12 1 -0.000083952 -0.000007531 0.000038088 13 1 -0.000001795 -0.000029080 -0.000057650 14 1 -0.000115835 0.000052054 0.000065611 15 8 0.002276841 0.000191353 -0.002367637 16 8 0.000328772 -0.001392031 -0.000309758 17 16 0.003572427 0.000546684 -0.002990880 18 1 -0.000248565 0.000001612 0.000321022 19 1 -0.000089529 0.000038019 0.000090118 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572427 RMS 0.000957379 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007513313 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.15434 # 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 -2.763964 -1.148086 -0.450242 2 6 0 -1.620430 -1.557313 0.135907 3 6 0 -0.649728 -0.605981 0.697014 4 6 0 -0.965168 0.835258 0.568996 5 6 0 -2.212648 1.198857 -0.116790 6 6 0 -3.067055 0.268918 -0.588579 7 1 0 0.752113 -2.105369 1.308209 8 1 0 -3.493811 -1.856215 -0.841964 9 1 0 -1.380849 -2.615330 0.238711 10 6 0 0.495177 -1.056372 1.255438 11 6 0 -0.129726 1.803168 0.998748 12 1 0 -2.416542 2.265334 -0.221789 13 1 0 -3.996643 0.538445 -1.085786 14 1 0 0.783840 1.622260 1.548431 15 8 0 1.516041 1.183377 -0.645841 16 8 0 3.222009 -0.696916 -0.160404 17 16 0 2.005941 -0.153525 -0.648681 18 1 0 -0.308255 2.855988 0.823783 19 1 0 1.173381 -0.440958 1.831829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348595 0.000000 3 C 2.465780 1.470420 0.000000 4 C 2.864990 2.518200 1.480899 0.000000 5 C 2.433779 2.830380 2.522388 1.469257 0.000000 6 C 1.455645 2.439820 2.874312 2.465492 1.348103 7 H 4.046151 2.702520 2.141700 3.484648 4.662439 8 H 1.089757 2.134275 3.467038 3.953337 3.391272 9 H 2.130838 1.089664 2.186793 3.491194 3.919987 10 C 3.679640 2.445421 1.351109 2.486377 3.781717 11 C 4.212918 3.776178 2.483031 1.348888 2.438889 12 H 3.438652 3.921016 3.494321 2.185622 1.090857 13 H 2.183530 3.395751 3.961052 3.466446 2.134885 14 H 4.925081 4.229116 2.782999 2.153530 3.454153 15 O 4.877748 4.237920 3.113779 2.784495 3.766067 16 O 6.009945 4.927200 3.966584 4.517968 5.755985 17 S 4.876528 3.966959 3.011344 3.359750 4.461877 18 H 4.866853 4.655341 3.481078 2.140047 2.693970 19 H 4.605493 3.453662 2.153779 2.792287 4.236899 6 7 8 9 10 6 C 0.000000 7 H 4.880685 0.000000 8 H 2.182319 4.765836 0.000000 9 H 3.441887 2.439961 2.491731 0.000000 10 C 4.224486 1.081294 4.577212 2.642642 0.000000 11 C 3.674428 4.018714 5.300601 4.654684 2.938258 12 H 2.131519 5.611088 4.304915 5.010549 4.657685 13 H 1.088115 5.938994 2.459001 4.306155 5.310482 14 H 4.607356 3.735495 6.009332 4.935424 2.710025 15 O 4.673786 3.900993 5.863123 4.858454 3.110225 16 O 6.377186 3.200149 6.849142 5.002590 3.093450 17 S 5.090909 3.034995 5.760537 4.279988 2.592915 18 H 4.037161 5.096480 5.926832 5.606076 4.017261 19 H 4.933923 1.794967 5.561907 3.713491 1.082092 11 12 13 14 15 11 C 0.000000 12 H 2.633027 0.000000 13 H 4.571417 2.495066 0.000000 14 H 1.081426 3.713444 5.564780 0.000000 15 O 2.407771 4.100690 5.567690 2.354478 0.000000 16 O 4.339145 6.369611 7.381829 3.774038 2.584856 17 S 3.332228 5.058801 6.058127 3.078026 1.423840 18 H 1.082089 2.426308 4.756224 1.799964 2.878450 19 H 2.725475 4.942561 6.016716 2.118708 2.982404 16 17 18 19 16 O 0.000000 17 S 1.418629 0.000000 18 H 5.104362 4.071956 0.000000 19 H 2.869039 2.632243 3.752500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8861521 0.6624459 0.5769702 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8049738954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 0.000066 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784365001016E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085776 -0.000149388 -0.000467236 2 6 -0.000075470 0.000023505 -0.000020178 3 6 -0.000555636 0.000156005 0.000644143 4 6 -0.000832881 0.000179391 0.000713791 5 6 -0.000738356 -0.000047097 0.000367215 6 6 -0.000225431 -0.000182401 -0.000263698 7 1 -0.000122814 0.000023230 0.000230200 8 1 0.000042015 -0.000016978 -0.000082220 9 1 0.000013921 0.000006457 -0.000016019 10 6 -0.001243970 0.000202754 0.001934982 11 6 -0.001665257 0.000407845 0.001770062 12 1 -0.000085748 -0.000008541 0.000043648 13 1 -0.000002601 -0.000028784 -0.000053917 14 1 -0.000110128 0.000044760 0.000073755 15 8 0.002148231 0.000204370 -0.002152375 16 8 0.000290015 -0.001365577 -0.000308708 17 16 0.003384390 0.000508058 -0.002782506 18 1 -0.000219170 0.000000366 0.000278104 19 1 -0.000086884 0.000042025 0.000090959 ------------------------------------------------------------------- Cartesian Forces: Max 0.003384390 RMS 0.000893650 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006711079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.42366 # 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 -2.763193 -1.149280 -0.453679 2 6 0 -1.621098 -1.557164 0.135730 3 6 0 -0.653579 -0.604931 0.701826 4 6 0 -0.971072 0.836804 0.574284 5 6 0 -2.218196 1.198512 -0.114081 6 6 0 -3.068721 0.267649 -0.590473 7 1 0 0.742511 -2.103488 1.326805 8 1 0 -3.490272 -1.857973 -0.849410 9 1 0 -1.379635 -2.614877 0.237427 10 6 0 0.486170 -1.054708 1.269149 11 6 0 -0.141768 1.805731 1.011234 12 1 0 -2.424108 2.264728 -0.217730 13 1 0 -3.997188 0.535922 -1.090501 14 1 0 0.775702 1.625111 1.554218 15 8 0 1.527720 1.184311 -0.657197 16 8 0 3.223678 -0.704475 -0.162048 17 16 0 2.014940 -0.152022 -0.656140 18 1 0 -0.326526 2.858910 0.845869 19 1 0 1.166884 -0.436270 1.838839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348389 0.000000 3 C 2.466167 1.470818 0.000000 4 C 2.865822 2.519116 1.481778 0.000000 5 C 2.434024 2.830668 2.523120 1.469693 0.000000 6 C 1.455935 2.439862 2.874777 2.465913 1.347904 7 H 4.046059 2.702550 2.141341 3.485393 4.663168 8 H 1.089721 2.134197 3.467459 3.954123 3.391310 9 H 2.130688 1.089680 2.186941 3.492062 3.920290 10 C 3.679054 2.444929 1.350253 2.486807 3.782052 11 C 4.213066 3.776769 2.483742 1.348143 2.438566 12 H 3.438910 3.921303 3.495039 2.185765 1.090853 13 H 2.183620 3.395653 3.961528 3.466904 2.134768 14 H 4.924700 4.228904 2.782535 2.152421 3.453785 15 O 4.888660 4.249643 3.131516 2.807359 3.785111 16 O 6.010451 4.928245 3.973576 4.529199 5.765210 17 S 4.885291 3.977719 3.028233 3.377571 4.476294 18 H 4.867418 4.656385 3.482227 2.139652 2.693853 19 H 4.605380 3.453958 2.152981 2.791177 4.236174 6 7 8 9 10 6 C 0.000000 7 H 4.880956 0.000000 8 H 2.182434 4.765778 0.000000 9 H 3.442003 2.439624 2.491768 0.000000 10 C 4.224224 1.081191 4.576638 2.641932 0.000000 11 C 3.673992 4.020389 5.300679 4.655413 2.939888 12 H 2.131382 5.611985 4.304925 5.010852 4.658238 13 H 1.088141 5.939243 2.458825 4.306102 5.310231 14 H 4.606732 3.735675 6.008979 4.935272 2.710447 15 O 4.687429 3.919495 5.871344 4.866918 3.131907 16 O 6.381446 3.214049 6.846907 4.999970 3.108848 17 S 5.101376 3.059308 5.766713 4.288036 2.618916 18 H 4.036997 5.098973 5.927245 5.607279 4.019459 19 H 4.933295 1.794961 5.562105 3.714244 1.081843 11 12 13 14 15 11 C 0.000000 12 H 2.632510 0.000000 13 H 4.570992 2.495011 0.000000 14 H 1.081298 3.713178 5.564292 0.000000 15 O 2.440700 4.120361 5.579675 2.377013 0.000000 16 O 4.359352 6.380968 7.385223 3.790136 2.586302 17 S 3.356237 5.073266 6.066929 3.095092 1.422382 18 H 1.081974 2.425726 4.756003 1.799701 2.915770 19 H 2.724714 4.941668 6.016131 2.117386 2.997779 16 17 18 19 16 O 0.000000 17 S 1.417878 0.000000 18 H 5.130064 4.099293 0.000000 19 H 2.881993 2.650456 3.751596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734548 0.6589559 0.5751260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4137828116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827472650019E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101986 -0.000144604 -0.000465912 2 6 -0.000069362 0.000030409 -0.000004327 3 6 -0.000548836 0.000161403 0.000629349 4 6 -0.000817429 0.000165862 0.000691185 5 6 -0.000732153 -0.000053551 0.000379306 6 6 -0.000220039 -0.000181044 -0.000244890 7 1 -0.000107583 0.000027323 0.000203909 8 1 0.000045036 -0.000016055 -0.000082292 9 1 0.000014248 0.000007317 -0.000012864 10 6 -0.001125241 0.000249355 0.001733943 11 6 -0.001517777 0.000353876 0.001578120 12 1 -0.000086275 -0.000009517 0.000047602 13 1 -0.000003291 -0.000028214 -0.000049713 14 1 -0.000104081 0.000039104 0.000077799 15 8 0.002024488 0.000212228 -0.001939997 16 8 0.000250069 -0.001319678 -0.000304256 17 16 0.003172123 0.000460959 -0.002564951 18 1 -0.000192864 0.000000692 0.000238497 19 1 -0.000083019 0.000044136 0.000089491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172123 RMS 0.000828151 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096777 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.69298 # 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 -2.762264 -1.150513 -0.457371 2 6 0 -1.621740 -1.556957 0.135666 3 6 0 -0.657709 -0.603727 0.706883 4 6 0 -0.977360 0.838333 0.579806 5 6 0 -2.224101 1.198109 -0.111055 6 6 0 -3.070497 0.266257 -0.592380 7 1 0 0.733412 -2.101092 1.344633 8 1 0 -3.486273 -1.859848 -0.857462 9 1 0 -1.378298 -2.614332 0.236304 10 6 0 0.477380 -1.052594 1.282456 11 6 0 -0.153647 1.808187 1.023300 12 1 0 -2.432315 2.264034 -0.213022 13 1 0 -3.997849 0.533233 -1.095217 14 1 0 0.767048 1.627927 1.560710 15 8 0 1.539662 1.185400 -0.668280 16 8 0 3.225266 -0.712377 -0.163790 17 16 0 2.024052 -0.150554 -0.663589 18 1 0 -0.344014 2.861563 0.866479 19 1 0 1.160030 -0.431261 1.846231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348215 0.000000 3 C 2.466498 1.471154 0.000000 4 C 2.866554 2.519901 1.482519 0.000000 5 C 2.434252 2.830919 2.523731 1.470065 0.000000 6 C 1.456185 2.439889 2.875153 2.466276 1.347742 7 H 4.046056 2.702670 2.141038 3.485961 4.663758 8 H 1.089687 2.134134 3.467822 3.954816 3.391357 9 H 2.130566 1.089694 2.187059 3.492799 3.920555 10 C 3.678571 2.444548 1.349516 2.487085 3.782267 11 C 4.213214 3.777219 2.484255 1.347518 2.438388 12 H 3.439143 3.921554 3.495640 2.185884 1.090846 13 H 2.183694 3.395565 3.961916 3.467296 2.134670 14 H 4.924269 4.228539 2.781947 2.151415 3.453478 15 O 4.899748 4.261609 3.149680 2.830825 3.804809 16 O 6.010713 4.929144 3.980875 4.540892 5.774802 17 S 4.894003 3.988556 3.045554 3.395939 4.491213 18 H 4.867984 4.657252 3.483118 2.139338 2.693953 19 H 4.605247 3.454196 2.152216 2.790007 4.235346 6 7 8 9 10 6 C 0.000000 7 H 4.881197 0.000000 8 H 2.182536 4.765833 0.000000 9 H 3.442099 2.439493 2.491812 0.000000 10 C 4.223957 1.081095 4.576184 2.641402 0.000000 11 C 3.673688 4.021516 5.300768 4.655943 2.940990 12 H 2.131268 5.612703 4.304943 5.011117 4.658626 13 H 1.088165 5.939475 2.458673 4.306061 5.309977 14 H 4.606158 3.735425 6.008566 4.934908 2.710447 15 O 4.701505 3.937370 5.879570 4.875523 3.153162 16 O 6.385769 3.226950 6.844167 4.997031 3.123820 17 S 5.112068 3.082744 5.772604 4.296045 2.644421 18 H 4.037028 5.100728 5.927689 5.608234 4.020989 19 H 4.932617 1.794977 5.562279 3.714939 1.081623 11 12 13 14 15 11 C 0.000000 12 H 2.632226 0.000000 13 H 4.570723 2.494962 0.000000 14 H 1.081194 3.713041 5.563861 0.000000 15 O 2.473176 4.140931 5.592104 2.400241 0.000000 16 O 4.379438 6.392938 7.388673 3.807067 2.587919 17 S 3.380034 5.088463 6.075950 3.112966 1.421066 18 H 1.081866 2.425565 4.756037 1.799520 2.951820 19 H 2.723616 4.940655 6.015487 2.115705 3.013382 16 17 18 19 16 O 0.000000 17 S 1.417166 0.000000 18 H 5.155023 4.125736 0.000000 19 H 2.895584 2.669181 3.750300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8610535 0.6554437 0.5732502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0255215599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 0.000068 -0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867179608861E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113971 -0.000138761 -0.000455228 2 6 -0.000062412 0.000035460 0.000007531 3 6 -0.000533726 0.000163410 0.000605526 4 6 -0.000793179 0.000153567 0.000662042 5 6 -0.000718193 -0.000058645 0.000383030 6 6 -0.000212899 -0.000177450 -0.000223863 7 1 -0.000093281 0.000029594 0.000178720 8 1 0.000046984 -0.000014823 -0.000080510 9 1 0.000014406 0.000007939 -0.000010190 10 6 -0.001011384 0.000278411 0.001543386 11 6 -0.001383802 0.000313117 0.001401422 12 1 -0.000085674 -0.000010479 0.000049980 13 1 -0.000003884 -0.000027445 -0.000045290 14 1 -0.000098043 0.000034997 0.000078722 15 8 0.001908770 0.000216234 -0.001738583 16 8 0.000211113 -0.001260789 -0.000296917 17 16 0.002949878 0.000409148 -0.002349802 18 1 -0.000170236 0.000001825 0.000203543 19 1 -0.000078408 0.000044689 0.000086482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002949878 RMS 0.000763863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.96230 # 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 -2.761187 -1.151784 -0.461272 2 6 0 -1.622347 -1.556696 0.135698 3 6 0 -0.662071 -0.602382 0.712138 4 6 0 -0.983995 0.839859 0.585531 5 6 0 -2.230346 1.197649 -0.107741 6 6 0 -3.072384 0.264750 -0.594276 7 1 0 0.724836 -2.098255 1.361611 8 1 0 -3.481858 -1.861830 -0.866012 9 1 0 -1.376833 -2.613701 0.235323 10 6 0 0.468818 -1.050095 1.295334 11 6 0 -0.165421 1.810597 1.034961 12 1 0 -2.441131 2.263247 -0.207725 13 1 0 -3.998635 0.530380 -1.099895 14 1 0 0.757933 1.630788 1.567773 15 8 0 1.551917 1.186637 -0.679075 16 8 0 3.226762 -0.720576 -0.165621 17 16 0 2.033240 -0.149140 -0.671010 18 1 0 -0.360868 2.864039 0.885704 19 1 0 1.152891 -0.425994 1.853931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348067 0.000000 3 C 2.466783 1.471438 0.000000 4 C 2.867202 2.520580 1.483147 0.000000 5 C 2.434464 2.831139 2.524242 1.470384 0.000000 6 C 1.456400 2.439905 2.875455 2.466589 1.347608 7 H 4.046117 2.702853 2.140785 3.486390 4.664234 8 H 1.089655 2.134083 3.468136 3.955429 3.391412 9 H 2.130465 1.089707 2.187153 3.493429 3.920787 10 C 3.678170 2.444252 1.348879 2.487250 3.782388 11 C 4.213361 3.777562 2.484622 1.346990 2.438316 12 H 3.439354 3.921775 3.496146 2.185986 1.090838 13 H 2.183756 3.395485 3.962230 3.467634 2.134588 14 H 4.923813 4.228076 2.781290 2.150507 3.453225 15 O 4.911060 4.273837 3.168249 2.854878 3.825187 16 O 6.010731 4.929883 3.988415 4.552984 5.784718 17 S 4.902634 3.999414 3.063205 3.414780 4.506582 18 H 4.868543 4.657976 3.483809 2.139088 2.694204 19 H 4.605099 3.454382 2.151486 2.788818 4.234461 6 7 8 9 10 6 C 0.000000 7 H 4.881410 0.000000 8 H 2.182625 4.765970 0.000000 9 H 3.442180 2.439512 2.491862 0.000000 10 C 4.223690 1.081007 4.575824 2.641006 0.000000 11 C 3.673485 4.022236 5.300865 4.656324 2.941703 12 H 2.131172 5.613276 4.304965 5.011352 4.658887 13 H 1.088187 5.939689 2.458542 4.306030 5.309723 14 H 4.605632 3.734884 6.008121 4.934403 2.710156 15 O 4.716060 3.954614 5.887868 4.884287 3.174014 16 O 6.390137 3.238838 6.840950 4.993773 3.138348 17 S 5.122948 3.105240 5.778204 4.303963 2.669390 18 H 4.037198 5.101921 5.928147 5.608994 4.022018 19 H 4.931915 1.795012 5.562429 3.715569 1.081429 11 12 13 14 15 11 C 0.000000 12 H 2.632113 0.000000 13 H 4.570568 2.494918 0.000000 14 H 1.081112 3.713005 5.563478 0.000000 15 O 2.505293 4.162414 5.605032 2.424047 0.000000 16 O 4.399448 6.405465 7.392166 3.824746 2.589633 17 S 3.403677 5.104336 6.085163 3.131566 1.419872 18 H 1.081766 2.425703 4.756250 1.799400 2.986797 19 H 2.722315 4.939579 6.014811 2.113819 3.029178 16 17 18 19 16 O 0.000000 17 S 1.416492 0.000000 18 H 5.179367 4.151429 0.000000 19 H 2.909693 2.688306 3.748766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489428 0.6519195 0.5713428 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6402705549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903657259312E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121496 -0.000132217 -0.000436655 2 6 -0.000054618 0.000039168 0.000015151 3 6 -0.000511952 0.000162904 0.000574476 4 6 -0.000762402 0.000142631 0.000628014 5 6 -0.000698110 -0.000062633 0.000379291 6 6 -0.000205069 -0.000172327 -0.000201442 7 1 -0.000080368 0.000030500 0.000155562 8 1 0.000047882 -0.000013428 -0.000077168 9 1 0.000014508 0.000008390 -0.000008120 10 6 -0.000905582 0.000293749 0.001368080 11 6 -0.001264673 0.000282752 0.001243312 12 1 -0.000084098 -0.000011410 0.000050890 13 1 -0.000004426 -0.000026547 -0.000040802 14 1 -0.000092262 0.000032133 0.000077517 15 8 0.001801901 0.000217275 -0.001552713 16 8 0.000174366 -0.001194307 -0.000287253 17 16 0.002728088 0.000356085 -0.002144330 18 1 -0.000151226 0.000003199 0.000173652 19 1 -0.000073453 0.000044086 0.000082538 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728088 RMS 0.000702626 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379127 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.23163 # 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 -2.759980 -1.153088 -0.465323 2 6 0 -1.622904 -1.556384 0.135801 3 6 0 -0.666616 -0.600906 0.717535 4 6 0 -0.990937 0.841390 0.591421 5 6 0 -2.236905 1.197132 -0.104176 6 6 0 -3.074383 0.263134 -0.596134 7 1 0 0.716781 -2.095042 1.377704 8 1 0 -3.477084 -1.863908 -0.874931 9 1 0 -1.375225 -2.612987 0.234446 10 6 0 0.460487 -1.047272 1.307770 11 6 0 -0.177146 1.813013 1.046246 12 1 0 -2.450510 2.262366 -0.201924 13 1 0 -3.999558 0.527365 -1.104492 14 1 0 0.748396 1.633765 1.575304 15 8 0 1.564525 1.188016 -0.689575 16 8 0 3.228154 -0.729032 -0.167531 17 16 0 2.042470 -0.147798 -0.678389 18 1 0 -0.377244 2.866413 0.903674 19 1 0 1.145522 -0.420525 1.861883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347939 0.000000 3 C 2.467029 1.471679 0.000000 4 C 2.867780 2.521169 1.483681 0.000000 5 C 2.434660 2.831332 2.524670 1.470660 0.000000 6 C 1.456587 2.439911 2.875697 2.466863 1.347496 7 H 4.046220 2.703073 2.140573 3.486715 4.664616 8 H 1.089624 2.134041 3.468408 3.955976 3.391470 9 H 2.130382 1.089718 2.187229 3.493970 3.920990 10 C 3.677834 2.444018 1.348325 2.487335 3.782441 11 C 4.213506 3.777826 2.484882 1.346541 2.438316 12 H 3.439546 3.921969 3.496571 2.186074 1.090828 13 H 2.183807 3.395412 3.962484 3.467928 2.134518 14 H 4.923354 4.227563 2.780608 2.149689 3.453016 15 O 4.922642 4.286337 3.187192 2.879494 3.846250 16 O 6.010512 4.930445 3.996122 4.565410 5.794911 17 S 4.911165 4.010236 3.081081 3.434017 4.522345 18 H 4.869084 4.658588 3.484349 2.138888 2.694550 19 H 4.604941 3.454521 2.150793 2.787645 4.233558 6 7 8 9 10 6 C 0.000000 7 H 4.881594 0.000000 8 H 2.182705 4.766161 0.000000 9 H 3.442248 2.439630 2.491917 0.000000 10 C 4.223425 1.080926 4.575537 2.640706 0.000000 11 C 3.673353 4.022669 5.300968 4.656596 2.942142 12 H 2.131091 5.613730 4.304988 5.011559 4.659054 13 H 1.088207 5.939880 2.458427 4.306006 5.309472 14 H 4.605150 3.734173 6.007665 4.933819 2.709691 15 O 4.731131 3.971245 5.896305 4.893216 3.194495 16 O 6.394534 3.249728 6.837293 4.990187 3.152423 17 S 5.133987 3.126777 5.783523 4.311736 2.693799 18 H 4.037456 5.102709 5.928607 5.609604 4.022688 19 H 4.931210 1.795064 5.562552 3.716127 1.081261 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570492 2.494875 0.000000 14 H 1.081046 3.713042 5.563137 0.000000 15 O 2.537147 4.184798 5.618508 2.448353 0.000000 16 O 4.419426 6.418479 7.395691 3.843109 2.591383 17 S 3.427221 5.120819 6.094548 3.150830 1.418787 18 H 1.081674 2.426037 4.756578 1.799326 3.020914 19 H 2.720921 4.938487 6.014127 2.111858 3.045144 16 17 18 19 16 O 0.000000 17 S 1.415859 0.000000 18 H 5.203230 4.176530 0.000000 19 H 2.924219 2.707744 3.747125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371176 0.6483916 0.5694043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2580696613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937131841454E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124762 -0.000125279 -0.000411971 2 6 -0.000046034 0.000041869 0.000018775 3 6 -0.000485338 0.000160580 0.000538239 4 6 -0.000727183 0.000133020 0.000590697 5 6 -0.000673295 -0.000065625 0.000369151 6 6 -0.000197329 -0.000166285 -0.000178305 7 1 -0.000069016 0.000030478 0.000134884 8 1 0.000047805 -0.000012001 -0.000072635 9 1 0.000014626 0.000008723 -0.000006681 10 6 -0.000809396 0.000299143 0.001210203 11 6 -0.001159993 0.000259786 0.001104763 12 1 -0.000081707 -0.000012268 0.000050503 13 1 -0.000004969 -0.000025578 -0.000036348 14 1 -0.000086876 0.000030142 0.000075033 15 8 0.001703456 0.000216022 -0.001384524 16 8 0.000140427 -0.001124507 -0.000275822 17 16 0.002513955 0.000304610 -0.001952689 18 1 -0.000135426 0.000004466 0.000148637 19 1 -0.000068470 0.000042704 0.000078091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513955 RMS 0.000645478 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005245536 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.50096 # 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 -2.758667 -1.154425 -0.469464 2 6 0 -1.623396 -1.556022 0.135945 3 6 0 -0.671296 -0.599309 0.723017 4 6 0 -0.998146 0.842933 0.597432 5 6 0 -2.243747 1.196557 -0.100408 6 6 0 -3.076499 0.261414 -0.597928 7 1 0 0.709231 -2.091513 1.392915 8 1 0 -3.472017 -1.866071 -0.884084 9 1 0 -1.373456 -2.612192 0.233625 10 6 0 0.452388 -1.044173 1.319763 11 6 0 -0.188872 1.815472 1.057196 12 1 0 -2.460393 2.261386 -0.195718 13 1 0 -4.000634 0.524194 -1.108962 14 1 0 0.738462 1.636907 1.583232 15 8 0 1.577513 1.189532 -0.699779 16 8 0 3.229432 -0.737712 -0.169511 17 16 0 2.051715 -0.146538 -0.685719 18 1 0 -0.393284 2.868740 0.920540 19 1 0 1.137969 -0.414901 1.870039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347828 0.000000 3 C 2.467242 1.471886 0.000000 4 C 2.868299 2.521685 1.484137 0.000000 5 C 2.434843 2.831499 2.525028 1.470902 0.000000 6 C 1.456750 2.439908 2.875889 2.467103 1.347402 7 H 4.046345 2.703308 2.140395 3.486962 4.664922 8 H 1.089595 2.134007 3.468644 3.956466 3.391531 9 H 2.130312 1.089728 2.187289 3.494439 3.921167 10 C 3.677549 2.443828 1.347841 2.487364 3.782446 11 C 4.213648 3.778033 2.485070 1.346157 2.438363 12 H 3.439719 3.922138 3.496930 2.186153 1.090817 13 H 2.183851 3.395343 3.962689 3.468186 2.134457 14 H 4.922907 4.227034 2.779937 2.148955 3.452843 15 O 4.934536 4.299108 3.206469 2.904635 3.867987 16 O 6.010071 4.930809 4.003928 4.578106 5.805330 17 S 4.919591 4.020973 3.099085 3.453575 4.538445 18 H 4.869600 4.659108 3.484777 2.138727 2.694948 19 H 4.604774 3.454617 2.150141 2.786514 4.232666 6 7 8 9 10 6 C 0.000000 7 H 4.881749 0.000000 8 H 2.182777 4.766380 0.000000 9 H 3.442303 2.439804 2.491972 0.000000 10 C 4.223167 1.080852 4.575304 2.640471 0.000000 11 C 3.673271 4.022913 5.301072 4.656793 2.942401 12 H 2.131020 5.614090 4.305012 5.011740 4.659152 13 H 1.088226 5.940046 2.458327 4.305987 5.309227 14 H 4.604711 3.733389 6.007215 4.933202 2.709141 15 O 4.746747 3.987298 5.904950 4.902303 3.214638 16 O 6.398950 3.259657 6.833244 4.986258 3.166043 17 S 5.145164 3.147365 5.788588 4.319310 2.717637 18 H 4.037763 5.103214 5.929055 5.610099 4.023112 19 H 4.930517 1.795131 5.562648 3.716611 1.081114 11 12 13 14 15 11 C 0.000000 12 H 2.632194 0.000000 13 H 4.570468 2.494834 0.000000 14 H 1.080994 3.713127 5.562830 0.000000 15 O 2.568828 4.208044 5.632569 2.473114 0.000000 16 O 4.439410 6.431904 7.399246 3.862105 2.593124 17 S 3.450719 5.137832 6.104093 3.170717 1.417797 18 H 1.081588 2.426489 4.756969 1.799284 3.054376 19 H 2.719518 4.937415 6.013451 2.109924 3.061270 16 17 18 19 16 O 0.000000 17 S 1.415265 0.000000 18 H 5.226737 4.201189 0.000000 19 H 2.939080 2.727425 3.745474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255733 0.6448673 0.5674358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8789554247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967851943483E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124265 -0.000118196 -0.000383055 2 6 -0.000036868 0.000043764 0.000019052 3 6 -0.000455660 0.000156977 0.000498900 4 6 -0.000689318 0.000124574 0.000551566 5 6 -0.000644968 -0.000067671 0.000353837 6 6 -0.000190128 -0.000159805 -0.000155109 7 1 -0.000059204 0.000029889 0.000116798 8 1 0.000046889 -0.000010635 -0.000067309 9 1 0.000014796 0.000008976 -0.000005827 10 6 -0.000723291 0.000297771 0.001070109 11 6 -0.001068397 0.000241656 0.000985138 12 1 -0.000078663 -0.000013003 0.000049034 13 1 -0.000005540 -0.000024583 -0.000032010 14 1 -0.000081950 0.000028678 0.000071917 15 8 0.001612519 0.000212899 -0.001234485 16 8 0.000109393 -0.001054476 -0.000263197 17 16 0.002312101 0.000256860 -0.001776843 18 1 -0.000122313 0.000005452 0.000127998 19 1 -0.000063663 0.000040870 0.000073486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002312101 RMS 0.000592899 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005232762 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 3.77029 # 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 -2.757273 -1.155791 -0.473636 2 6 0 -1.623809 -1.555611 0.136101 3 6 0 -0.676066 -0.597598 0.728526 4 6 0 -1.005581 0.844491 0.603521 5 6 0 -2.250838 1.195924 -0.096486 6 6 0 -3.078738 0.259597 -0.599629 7 1 0 0.702164 -2.087714 1.407272 8 1 0 -3.466724 -1.868312 -0.893337 9 1 0 -1.371504 -2.611319 0.232807 10 6 0 0.444517 -1.040838 1.331324 11 6 0 -0.200639 1.817995 1.067858 12 1 0 -2.470711 2.260308 -0.189215 13 1 0 -4.001882 0.520870 -1.113259 14 1 0 0.728148 1.640244 1.591517 15 8 0 1.590898 1.191180 -0.709694 16 8 0 3.230585 -0.746586 -0.171547 17 16 0 2.060953 -0.145368 -0.692990 18 1 0 -0.409112 2.871056 0.936462 19 1 0 1.130263 -0.409152 1.878368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347730 0.000000 3 C 2.467428 1.472064 0.000000 4 C 2.868767 2.522137 1.484530 0.000000 5 C 2.435012 2.831644 2.525327 1.471115 0.000000 6 C 1.456894 2.439897 2.876041 2.467316 1.347322 7 H 4.046480 2.703545 2.140247 3.487153 4.665167 8 H 1.089567 2.133978 3.468851 3.956907 3.391591 9 H 2.130253 1.089738 2.187337 3.494846 3.921321 10 C 3.677303 2.443669 1.347417 2.487358 3.782418 11 C 4.213786 3.778201 2.485210 1.345827 2.438440 12 H 3.439876 3.922284 3.497232 2.186224 1.090805 13 H 2.183887 3.395277 3.962853 3.468413 2.134404 14 H 4.922482 4.226514 2.779300 2.148296 3.452700 15 O 4.946776 4.312142 3.226040 2.930262 3.890371 16 O 6.009422 4.930953 4.011763 4.591008 5.815924 17 S 4.927918 4.031581 3.117129 3.473383 4.554824 18 H 4.870086 4.659554 3.485121 2.138595 2.695367 19 H 4.604599 3.454675 2.149528 2.785442 4.231804 6 7 8 9 10 6 C 0.000000 7 H 4.881878 0.000000 8 H 2.182842 4.766609 0.000000 9 H 3.442347 2.440006 2.492029 0.000000 10 C 4.222918 1.080786 4.575111 2.640281 0.000000 11 C 3.673223 4.023035 5.301176 4.656936 2.942544 12 H 2.130957 5.614374 4.305036 5.011896 4.659202 13 H 1.088244 5.940188 2.458241 4.305971 5.308991 14 H 4.604311 3.732598 6.006781 4.932587 2.708569 15 O 4.762926 4.002816 5.913862 4.911531 3.234479 16 O 6.403375 3.268670 6.828851 4.981963 3.179211 17 S 5.156465 3.167036 5.793435 4.326636 2.740909 18 H 4.038092 5.103528 5.929483 5.610505 4.023371 19 H 4.929846 1.795208 5.562715 3.717022 1.080987 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570477 2.494792 0.000000 14 H 1.080953 3.713245 5.562554 0.000000 15 O 2.600422 4.232092 5.647245 2.498314 0.000000 16 O 4.459428 6.445657 7.402827 3.881694 2.594824 17 S 3.474216 5.155293 6.113793 3.191199 1.416894 18 H 1.081510 2.427005 4.757387 1.799266 3.087371 19 H 2.718162 4.936388 6.012794 2.108080 3.077549 16 17 18 19 16 O 0.000000 17 S 1.414711 0.000000 18 H 5.249992 4.225535 0.000000 19 H 2.954211 2.747298 3.743878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143059 0.6413524 0.5654387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5029823988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 0.000066 -0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996068235594E-02 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120706 -0.000111157 -0.000351730 2 6 -0.000027418 0.000044993 0.000016859 3 6 -0.000424516 0.000152463 0.000458381 4 6 -0.000650283 0.000117103 0.000511994 5 6 -0.000614187 -0.000068817 0.000334668 6 6 -0.000183607 -0.000153241 -0.000132513 7 1 -0.000050816 0.000028987 0.000101202 8 1 0.000045293 -0.000009391 -0.000061559 9 1 0.000015009 0.000009178 -0.000005447 10 6 -0.000647001 0.000292044 0.000947086 11 6 -0.000988155 0.000226435 0.000882807 12 1 -0.000075128 -0.000013567 0.000046728 13 1 -0.000006136 -0.000023592 -0.000027870 14 1 -0.000077491 0.000027481 0.000068596 15 8 0.001528065 0.000208261 -0.001101980 16 8 0.000081132 -0.000986279 -0.000249890 17 16 0.002125055 0.000214188 -0.001617336 18 1 -0.000111358 0.000006103 0.000111098 19 1 -0.000059164 0.000038808 0.000068906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125055 RMS 0.000544993 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005311282 at pt 71 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.03963 # 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 -2.755826 -1.157185 -0.477783 2 6 0 -1.624127 -1.555152 0.136241 3 6 0 -0.680886 -0.595782 0.734014 4 6 0 -1.013206 0.846068 0.609648 5 6 0 -2.258141 1.195235 -0.092462 6 6 0 -3.081105 0.257688 -0.601214 7 1 0 0.695551 -2.083681 1.420822 8 1 0 -3.461275 -1.870624 -0.902569 9 1 0 -1.369351 -2.610367 0.231943 10 6 0 0.436866 -1.037299 1.342469 11 6 0 -0.212479 1.820594 1.078282 12 1 0 -2.481390 2.259133 -0.182527 13 1 0 -4.003318 0.517397 -1.117342 14 1 0 0.717461 1.643784 1.600144 15 8 0 1.604685 1.192952 -0.719330 16 8 0 3.231601 -0.755630 -0.173627 17 16 0 2.070169 -0.144288 -0.700201 18 1 0 -0.424827 2.873384 0.951594 19 1 0 1.122430 -0.403300 1.886842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347644 0.000000 3 C 2.467590 1.472218 0.000000 4 C 2.869190 2.522537 1.484869 0.000000 5 C 2.435168 2.831767 2.525577 1.471306 0.000000 6 C 1.457020 2.439879 2.876160 2.467506 1.347254 7 H 4.046615 2.703774 2.140122 3.487302 4.665362 8 H 1.089540 2.133954 3.469033 3.957304 3.391651 9 H 2.130203 1.089748 2.187375 3.495203 3.921453 10 C 3.677087 2.443532 1.347043 2.487329 3.782367 11 C 4.213920 3.778340 2.485317 1.345542 2.438534 12 H 3.440017 3.922407 3.497485 2.186289 1.090793 13 H 2.183918 3.395213 3.962984 3.468615 2.134358 14 H 4.922086 4.226019 2.778707 2.147706 3.452581 15 O 4.959389 4.325425 3.245861 2.956326 3.913361 16 O 6.008580 4.930857 4.019567 4.604057 5.826639 17 S 4.936158 4.042028 3.135143 3.493380 4.571425 18 H 4.870540 4.659941 3.485401 2.138487 2.695789 19 H 4.604418 3.454699 2.148956 2.784437 4.230984 6 7 8 9 10 6 C 0.000000 7 H 4.881983 0.000000 8 H 2.182901 4.766837 0.000000 9 H 3.442382 2.440215 2.492084 0.000000 10 C 4.222678 1.080727 4.574946 2.640119 0.000000 11 C 3.673200 4.023084 5.301277 4.657044 2.942617 12 H 2.130900 5.614598 4.305058 5.012030 4.659216 13 H 1.088262 5.940306 2.458166 4.305956 5.308764 14 H 4.603948 3.731840 6.006369 4.931994 2.708014 15 O 4.779675 4.017847 5.923092 4.920878 3.254050 16 O 6.407800 3.276818 6.824160 4.977278 3.191932 17 S 5.167882 3.185837 5.798108 4.333674 2.763630 18 H 4.038426 5.103715 5.929886 5.610842 4.023523 19 H 4.929202 1.795293 5.562752 3.717366 1.080877 11 12 13 14 15 11 C 0.000000 12 H 2.632474 0.000000 13 H 4.570508 2.494751 0.000000 14 H 1.080920 3.713384 5.562304 0.000000 15 O 2.632001 4.256866 5.662551 2.523960 0.000000 16 O 4.479497 6.459655 7.406433 3.901840 2.596463 17 S 3.497748 5.173114 6.123648 3.212259 1.416069 18 H 1.081438 2.427548 4.757811 1.799265 3.120057 19 H 2.716883 4.935419 6.012162 2.106360 3.093982 16 17 18 19 16 O 0.000000 17 S 1.414194 0.000000 18 H 5.273076 4.249679 0.000000 19 H 2.969558 2.767325 3.742373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033106 0.6378518 0.5634152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1302300278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 0.000065 -0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102202138555E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114899 -0.000104324 -0.000319604 2 6 -0.000018112 0.000045642 0.000013169 3 6 -0.000393178 0.000147316 0.000418324 4 6 -0.000611200 0.000110408 0.000473119 5 6 -0.000581897 -0.000069141 0.000312997 6 6 -0.000177659 -0.000146791 -0.000111199 7 1 -0.000043691 0.000027938 0.000087875 8 1 0.000043194 -0.000008299 -0.000055699 9 1 0.000015232 0.000009344 -0.000005400 10 6 -0.000579866 0.000283623 0.000839801 11 6 -0.000917479 0.000212831 0.000795639 12 1 -0.000071265 -0.000013935 0.000043843 13 1 -0.000006736 -0.000022624 -0.000023996 14 1 -0.000073459 0.000026379 0.000065303 15 8 0.001449129 0.000202409 -0.000985721 16 8 0.000055369 -0.000921114 -0.000236340 17 16 0.001953858 0.000177250 -0.001473853 18 1 -0.000102106 0.000006433 0.000097281 19 1 -0.000055034 0.000036655 0.000064461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953858 RMS 0.000501624 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005452015 at pt 71 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.30896 # 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 -2.754349 -1.158604 -0.481859 2 6 0 -1.624342 -1.554646 0.136344 3 6 0 -0.685723 -0.593870 0.739438 4 6 0 -1.020985 0.847662 0.615777 5 6 0 -2.265616 1.194492 -0.088385 6 6 0 -3.083602 0.255691 -0.602665 7 1 0 0.689362 -2.079443 1.433620 8 1 0 -3.455728 -1.873000 -0.911679 9 1 0 -1.366980 -2.609339 0.230991 10 6 0 0.429426 -1.033582 1.353218 11 6 0 -0.224415 1.823269 1.088516 12 1 0 -2.492357 2.257864 -0.175757 13 1 0 -4.004951 0.513782 -1.121177 14 1 0 0.706409 1.647523 1.609107 15 8 0 1.618868 1.194842 -0.728702 16 8 0 3.232470 -0.764823 -0.175740 17 16 0 2.079352 -0.143295 -0.707351 18 1 0 -0.440501 2.875732 0.966074 19 1 0 1.114488 -0.397363 1.895442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467732 1.472352 0.000000 4 C 2.869575 2.522892 1.485162 0.000000 5 C 2.435312 2.831872 2.525785 1.471476 0.000000 6 C 1.457131 2.439855 2.876251 2.467675 1.347194 7 H 4.046746 2.703991 2.140018 3.487420 4.665517 8 H 1.089514 2.133934 3.469191 3.957663 3.391709 9 H 2.130159 1.089757 2.187406 3.495516 3.921566 10 C 3.676896 2.443411 1.346711 2.487286 3.782300 11 C 4.214049 3.778457 2.485401 1.345294 2.438639 12 H 3.440144 3.922510 3.497698 2.186350 1.090781 13 H 2.183944 3.395151 3.963087 3.468795 2.134317 14 H 4.921721 4.225556 2.778165 2.147178 3.452485 15 O 4.972390 4.338940 3.265894 2.982781 3.936905 16 O 6.007559 4.930501 4.027284 4.617195 5.837422 17 S 4.944326 4.052294 3.153071 3.513510 4.588196 18 H 4.870962 4.660278 3.485633 2.138396 2.696201 19 H 4.604231 3.454696 2.148423 2.783501 4.230210 6 7 8 9 10 6 C 0.000000 7 H 4.882066 0.000000 8 H 2.182955 4.767056 0.000000 9 H 3.442408 2.440420 2.492139 0.000000 10 C 4.222449 1.080674 4.574801 2.639978 0.000000 11 C 3.673193 4.023089 5.301374 4.657126 2.942647 12 H 2.130849 5.614771 4.305078 5.012143 4.659205 13 H 1.088278 5.940403 2.458102 4.305942 5.308547 14 H 4.603620 3.731134 6.005983 4.931432 2.707494 15 O 4.796991 4.032438 5.932678 4.930324 3.273383 16 O 6.412213 3.284153 6.819212 4.972184 3.204216 17 S 5.179406 3.203825 5.802649 4.340399 2.785823 18 H 4.038756 5.103818 5.930263 5.611125 4.023605 19 H 4.928588 1.795384 5.562761 3.717650 1.080783 11 12 13 14 15 11 C 0.000000 12 H 2.632645 0.000000 13 H 4.570553 2.494711 0.000000 14 H 1.080895 3.713537 5.562080 0.000000 15 O 2.663624 4.282281 5.678488 2.550069 0.000000 16 O 4.499624 6.473814 7.410057 3.922509 2.598031 17 S 3.521342 5.191211 6.133657 3.233880 1.415313 18 H 1.081372 2.428096 4.758228 1.799276 3.152564 19 H 2.715694 4.934513 6.011558 2.104774 3.110570 16 17 18 19 16 O 0.000000 17 S 1.413714 0.000000 18 H 5.296045 4.273703 0.000000 19 H 2.985075 2.787480 3.740972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7925814 0.6343694 0.5613679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7608013115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 0.000063 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104593523225E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107617 -0.000097783 -0.000287983 2 6 -0.000009332 0.000045794 0.000008874 3 6 -0.000362673 0.000141708 0.000380033 4 6 -0.000572910 0.000104306 0.000435889 5 6 -0.000548907 -0.000068753 0.000290029 6 6 -0.000172025 -0.000140564 -0.000091715 7 1 -0.000037664 0.000026832 0.000076547 8 1 0.000040769 -0.000007359 -0.000049981 9 1 0.000015414 0.000009480 -0.000005536 10 6 -0.000521009 0.000273564 0.000746635 11 6 -0.000854709 0.000200057 0.000721322 12 1 -0.000067212 -0.000014102 0.000040606 13 1 -0.000007284 -0.000021682 -0.000020474 14 1 -0.000069804 0.000025280 0.000062138 15 8 0.001374934 0.000195613 -0.000884048 16 8 0.000031832 -0.000859534 -0.000222910 17 16 0.001798412 0.000146161 -0.001345582 18 1 -0.000094167 0.000006490 0.000085940 19 1 -0.000051281 0.000034493 0.000060215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798412 RMS 0.000462506 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005636452 at pt 71 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.57830 # 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 -2.752863 -1.160047 -0.485827 2 6 0 -1.624450 -1.554097 0.136396 3 6 0 -0.690554 -0.591870 0.744771 4 6 0 -1.028890 0.849273 0.621881 5 6 0 -2.273228 1.193698 -0.084298 6 6 0 -3.086228 0.253612 -0.603973 7 1 0 0.683568 -2.075027 1.445727 8 1 0 -3.450137 -1.875434 -0.920587 9 1 0 -1.364388 -2.608237 0.229926 10 6 0 0.422186 -1.029709 1.363597 11 6 0 -0.236459 1.826014 1.098603 12 1 0 -2.503539 2.256506 -0.168995 13 1 0 -4.006785 0.510033 -1.124750 14 1 0 0.695001 1.651444 1.618410 15 8 0 1.633434 1.196844 -0.737823 16 8 0 3.233178 -0.774145 -0.177876 17 16 0 2.088496 -0.142382 -0.714442 18 1 0 -0.456184 2.878104 0.980022 19 1 0 1.106450 -0.391352 1.904152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347499 0.000000 3 C 2.467857 1.472469 0.000000 4 C 2.869925 2.523208 1.485418 0.000000 5 C 2.435445 2.831960 2.525959 1.471630 0.000000 6 C 1.457230 2.439827 2.876318 2.467827 1.347143 7 H 4.046869 2.704193 2.139931 3.487515 4.665639 8 H 1.089489 2.133917 3.469331 3.957988 3.391764 9 H 2.130122 1.089766 2.187432 3.495793 3.921663 10 C 3.676724 2.443302 1.346417 2.487235 3.782222 11 C 4.214175 3.778560 2.485470 1.345078 2.438751 12 H 3.440258 3.922596 3.497875 2.186408 1.090769 13 H 2.183966 3.395091 3.963166 3.468957 2.134281 14 H 4.921388 4.225128 2.777672 2.146706 3.452409 15 O 4.985784 4.352672 3.286107 3.009580 3.960949 16 O 6.006367 4.929873 4.034870 4.630370 5.848220 17 S 4.952440 4.062368 3.170877 3.533728 4.605087 18 H 4.871356 4.660574 3.485827 2.138320 2.696599 19 H 4.604040 3.454670 2.147927 2.782633 4.229484 6 7 8 9 10 6 C 0.000000 7 H 4.882130 0.000000 8 H 2.183005 4.767263 0.000000 9 H 3.442426 2.440617 2.492193 0.000000 10 C 4.222229 1.080627 4.574673 2.639850 0.000000 11 C 3.673200 4.023067 5.301469 4.657189 2.942650 12 H 2.130802 5.614904 4.305098 5.012238 4.659175 13 H 1.088294 5.940479 2.458046 4.305928 5.308338 14 H 4.603326 3.730487 6.005625 4.930908 2.707016 15 O 4.814854 4.046637 5.942642 4.939850 3.292511 16 O 6.416599 3.290728 6.814042 4.966670 3.216074 17 S 5.191029 3.221067 5.807101 4.346801 2.807523 18 H 4.039075 5.103863 5.930614 5.611365 4.023638 19 H 4.928003 1.795478 5.562745 3.717883 1.080701 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570608 2.494671 0.000000 14 H 1.080875 3.713700 5.561882 0.000000 15 O 2.695332 4.308248 5.695041 2.576655 0.000000 16 O 4.519802 6.488055 7.413687 3.943662 2.599523 17 S 3.545015 5.209507 6.143813 3.256046 1.414621 18 H 1.081311 2.428638 4.758633 1.799295 3.184985 19 H 2.714595 4.933670 6.010982 2.103320 3.127316 16 17 18 19 16 O 0.000000 17 S 1.413268 0.000000 18 H 5.318933 4.297667 0.000000 19 H 3.000724 2.807746 3.739677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821098 0.6309087 0.5592999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3948121488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 0.000062 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106801327613E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099594 -0.000091586 -0.000257848 2 6 -0.000001453 0.000045516 0.000004736 3 6 -0.000333700 0.000135753 0.000344409 4 6 -0.000535983 0.000098632 0.000400967 5 6 -0.000515891 -0.000067784 0.000266779 6 6 -0.000166383 -0.000134572 -0.000074497 7 1 -0.000032577 0.000025713 0.000066945 8 1 0.000038173 -0.000006561 -0.000044575 9 1 0.000015504 0.000009590 -0.000005725 10 6 -0.000469527 0.000262500 0.000665953 11 6 -0.000798375 0.000187698 0.000657600 12 1 -0.000063092 -0.000014082 0.000037224 13 1 -0.000007732 -0.000020764 -0.000017350 14 1 -0.000066457 0.000024136 0.000059109 15 8 0.001304817 0.000188131 -0.000795140 16 8 0.000010247 -0.000801660 -0.000209892 17 16 0.001657967 0.000120648 -0.001231450 18 1 -0.000087242 0.000006330 0.000076556 19 1 -0.000047888 0.000032363 0.000056197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001657967 RMS 0.000427273 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005852764 at pt 71 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 4.84764 # 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 -2.751385 -1.161512 -0.489661 2 6 0 -1.624451 -1.553508 0.136395 3 6 0 -0.695358 -0.589793 0.749997 4 6 0 -1.036894 0.850896 0.627941 5 6 0 -2.280941 1.192856 -0.080236 6 6 0 -3.088975 0.251456 -0.605138 7 1 0 0.678135 -2.070455 1.457206 8 1 0 -3.444543 -1.877921 -0.929234 9 1 0 -1.361579 -2.607065 0.228739 10 6 0 0.415133 -1.025702 1.373633 11 6 0 -0.248617 1.828819 1.108577 12 1 0 -2.514872 2.255065 -0.162314 13 1 0 -4.008811 0.506157 -1.128058 14 1 0 0.683249 1.655523 1.628050 15 8 0 1.648365 1.198951 -0.746708 16 8 0 3.233715 -0.783580 -0.180025 17 16 0 2.097597 -0.141538 -0.721482 18 1 0 -0.471908 2.880492 0.993532 19 1 0 1.098328 -0.385280 1.912957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.467967 1.472571 0.000000 4 C 2.870244 2.523489 1.485640 0.000000 5 C 2.435568 2.832035 2.526103 1.471770 0.000000 6 C 1.457319 2.439794 2.876367 2.467964 1.347098 7 H 4.046984 2.704381 2.139858 3.487592 4.665733 8 H 1.089465 2.133904 3.469453 3.958284 3.391818 9 H 2.130090 1.089776 2.187452 3.496037 3.921746 10 C 3.676567 2.443202 1.346154 2.487178 3.782136 11 C 4.214296 3.778650 2.485526 1.344889 2.438867 12 H 3.440362 3.922666 3.498022 2.186462 1.090756 13 H 2.183985 3.395031 3.963227 3.469103 2.134249 14 H 4.921088 4.224736 2.777225 2.146284 3.452352 15 O 4.999566 4.366604 3.306474 3.036679 3.985432 16 O 6.005009 4.928963 4.042290 4.643535 5.858983 17 S 4.960516 4.072254 3.188539 3.553998 4.622056 18 H 4.871722 4.660837 3.485989 2.138253 2.696980 19 H 4.603847 3.454628 2.147467 2.781828 4.228805 6 7 8 9 10 6 C 0.000000 7 H 4.882177 0.000000 8 H 2.183051 4.767456 0.000000 9 H 3.442439 2.440802 2.492246 0.000000 10 C 4.222018 1.080585 4.574557 2.639734 0.000000 11 C 3.673217 4.023028 5.301560 4.657238 2.942636 12 H 2.130760 5.615004 4.305116 5.012316 4.659130 13 H 1.088310 5.940538 2.457998 4.305913 5.308138 14 H 4.603065 3.729896 6.005297 4.930421 2.706581 15 O 4.833237 4.060493 5.952996 4.949446 3.311464 16 O 6.420936 3.296597 6.808672 4.960736 3.227519 17 S 5.202740 3.237633 5.811497 4.352889 2.828770 18 H 4.039383 5.103868 5.930943 5.611569 4.023639 19 H 4.927447 1.795574 5.562706 3.718072 1.080632 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570671 2.494633 0.000000 14 H 1.080860 3.713871 5.561709 0.000000 15 O 2.727152 4.334678 5.712183 2.603725 0.000000 16 O 4.540017 6.502302 7.417302 3.965253 2.600941 17 S 3.568774 5.227930 6.154107 3.278736 1.413987 18 H 1.081254 2.429165 4.759023 1.799320 3.217386 19 H 2.713581 4.932889 6.010433 2.101985 3.144225 16 17 18 19 16 O 0.000000 17 S 1.412854 0.000000 18 H 5.341751 4.321608 0.000000 19 H 3.016470 2.828111 3.738483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7718845 0.6274727 0.5572146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0323829094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108843726129E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091418 -0.000085763 -0.000229850 2 6 0.000005238 0.000044859 0.000001297 3 6 -0.000306732 0.000129531 0.000312029 4 6 -0.000500763 0.000093248 0.000368715 5 6 -0.000483397 -0.000066386 0.000244026 6 6 -0.000160438 -0.000128761 -0.000059791 7 1 -0.000028296 0.000024598 0.000058819 8 1 0.000035543 -0.000005879 -0.000039591 9 1 0.000015466 0.000009665 -0.000005866 10 6 -0.000424523 0.000250804 0.000596207 11 6 -0.000747212 0.000175561 0.000602447 12 1 -0.000059001 -0.000013906 0.000033852 13 1 -0.000008034 -0.000019865 -0.000014658 14 1 -0.000063348 0.000022934 0.000056180 15 8 0.001238235 0.000180196 -0.000717164 16 8 -0.000009605 -0.000747350 -0.000197506 17 16 0.001531367 0.000100225 -0.001130255 18 1 -0.000081094 0.000006010 0.000068688 19 1 -0.000044823 0.000030278 0.000052421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531367 RMS 0.000395523 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006100738 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.11698 # 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 -2.749926 -1.162997 -0.493345 2 6 0 -1.624350 -1.552882 0.136345 3 6 0 -0.700128 -0.587649 0.755109 4 6 0 -1.044973 0.852526 0.633945 5 6 0 -2.288724 1.191967 -0.076228 6 6 0 -3.091829 0.249230 -0.606166 7 1 0 0.673031 -2.065750 1.468121 8 1 0 -3.438975 -1.880453 -0.937589 9 1 0 -1.358567 -2.605827 0.227439 10 6 0 0.408250 -1.021580 1.383359 11 6 0 -0.260884 1.831670 1.118465 12 1 0 -2.526299 2.253548 -0.155773 13 1 0 -4.011014 0.502165 -1.131117 14 1 0 0.671175 1.659734 1.638020 15 8 0 1.663636 1.201157 -0.755372 16 8 0 3.234065 -0.793110 -0.182180 17 16 0 2.106655 -0.140752 -0.728479 18 1 0 -0.487683 2.882890 1.006678 19 1 0 1.090133 -0.379160 1.921848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.468064 1.472661 0.000000 4 C 2.870537 2.523742 1.485835 0.000000 5 C 2.435682 2.832098 2.526222 1.471897 0.000000 6 C 1.457398 2.439759 2.876400 2.468089 1.347059 7 H 4.047091 2.704556 2.139797 3.487653 4.665804 8 H 1.089442 2.133892 3.469561 3.958552 3.391870 9 H 2.130063 1.089785 2.187468 3.496254 3.921816 10 C 3.676425 2.443111 1.345918 2.487118 3.782044 11 C 4.214415 3.778730 2.485573 1.344723 2.438985 12 H 3.440456 3.922722 3.498144 2.186513 1.090744 13 H 2.184000 3.394973 3.963270 3.469235 2.134221 14 H 4.920819 4.224378 2.776821 2.145907 3.452311 15 O 5.013723 4.380725 3.326975 3.064035 4.010296 16 O 6.003482 4.927770 4.049518 4.656646 5.869664 17 S 4.968567 4.081964 3.206054 3.574292 4.639065 18 H 4.872065 4.661070 3.486125 2.138196 2.697343 19 H 4.603652 3.454572 2.147040 2.781084 4.228170 6 7 8 9 10 6 C 0.000000 7 H 4.882209 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440976 2.492298 0.000000 10 C 4.221815 1.080548 4.574451 2.639627 0.000000 11 C 3.673244 4.022977 5.301649 4.657276 2.942609 12 H 2.130720 5.615076 4.305133 5.012381 4.659074 13 H 1.088324 5.940581 2.457957 4.305898 5.307945 14 H 4.602836 3.729357 6.004999 4.929970 2.706184 15 O 4.852101 4.074052 5.963737 4.959109 3.330274 16 O 6.425199 3.301818 6.803118 4.954392 3.238571 17 S 5.214526 3.253605 5.815866 4.358685 2.849613 18 H 4.039680 5.103844 5.931251 5.611744 4.023614 19 H 4.926920 1.795669 5.562650 3.718225 1.080573 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570742 2.494597 0.000000 14 H 1.080848 3.714047 5.561562 0.000000 15 O 2.759092 4.361491 5.729871 2.631272 0.000000 16 O 4.560244 6.516488 7.420875 3.987227 2.602287 17 S 3.592616 5.246420 6.164522 3.301919 1.413403 18 H 1.081202 2.429676 4.759400 1.799348 3.249803 19 H 2.712645 4.932164 6.009911 2.100756 3.161300 16 17 18 19 16 O 0.000000 17 S 1.412469 0.000000 18 H 5.364492 4.345546 0.000000 19 H 3.032282 2.848577 3.737380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7618916 0.6240636 0.5551156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6736228396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 0.000060 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110736717235E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083520 -0.000080307 -0.000204352 2 6 0.000010597 0.000043872 -0.000001115 3 6 -0.000282014 0.000123086 0.000283145 4 6 -0.000467438 0.000088031 0.000339280 5 6 -0.000451801 -0.000064693 0.000222286 6 6 -0.000153987 -0.000123076 -0.000047651 7 1 -0.000024701 0.000023490 0.000051943 8 1 0.000032979 -0.000005288 -0.000035082 9 1 0.000015275 0.000009697 -0.000005892 10 6 -0.000385214 0.000238688 0.000536013 11 6 -0.000700164 0.000163592 0.000554082 12 1 -0.000055012 -0.000013607 0.000030603 13 1 -0.000008161 -0.000018976 -0.000012399 14 1 -0.000060413 0.000021678 0.000053305 15 8 0.001174741 0.000172017 -0.000648363 16 8 -0.000027923 -0.000696321 -0.000185921 17 16 0.001417306 0.000084291 -0.001040768 18 1 -0.000075540 0.000005581 0.000061991 19 1 -0.000042051 0.000028246 0.000048896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417306 RMS 0.000366850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006382686 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.38633 # 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 -2.748493 -1.164500 -0.496873 2 6 0 -1.624159 -1.552225 0.136256 3 6 0 -0.704857 -0.585452 0.760115 4 6 0 -1.053111 0.854158 0.639888 5 6 0 -2.296547 1.191035 -0.072294 6 6 0 -3.094775 0.246939 -0.607073 7 1 0 0.668217 -2.060935 1.478537 8 1 0 -3.433452 -1.883025 -0.945635 9 1 0 -1.355377 -2.604529 0.226047 10 6 0 0.401521 -1.017365 1.392809 11 6 0 -0.273250 1.834552 1.128284 12 1 0 -2.537771 2.251959 -0.149409 13 1 0 -4.013365 0.498070 -1.133956 14 1 0 0.658805 1.664049 1.648298 15 8 0 1.679223 1.203458 -0.763821 16 8 0 3.234218 -0.802718 -0.184336 17 16 0 2.115671 -0.140007 -0.735447 18 1 0 -0.503508 2.885286 1.019514 19 1 0 1.081871 -0.373008 1.930821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468149 1.472741 0.000000 4 C 2.870806 2.523969 1.486005 0.000000 5 C 2.435789 2.832150 2.526319 1.472013 0.000000 6 C 1.457469 2.439721 2.876419 2.468202 1.347024 7 H 4.047190 2.704717 2.139746 3.487702 4.665856 8 H 1.089420 2.133883 3.469655 3.958798 3.391921 9 H 2.130040 1.089794 2.187481 3.496447 3.921877 10 C 3.676293 2.443026 1.345705 2.487055 3.781948 11 C 4.214532 3.778801 2.485610 1.344577 2.439105 12 H 3.440542 3.922768 3.498244 2.186562 1.090732 13 H 2.184014 3.394916 3.963301 3.469356 2.134196 14 H 4.920582 4.224052 2.776454 2.145570 3.452287 15 O 5.028236 4.395027 3.347599 3.091611 4.035481 16 O 6.001782 4.926294 4.056539 4.669665 5.880218 17 S 4.976604 4.091522 3.223431 3.594591 4.656083 18 H 4.872387 4.661278 3.486238 2.138145 2.697688 19 H 4.603460 3.454506 2.146644 2.780394 4.227577 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183134 4.767804 0.000000 9 H 3.442451 2.441139 2.492349 0.000000 10 C 4.221620 1.080515 4.574353 2.639528 0.000000 11 C 3.673280 4.022917 5.301736 4.657303 2.942571 12 H 2.130684 5.615125 4.305150 5.012435 4.659008 13 H 1.088339 5.940610 2.457921 4.305883 5.307759 14 H 4.602636 3.728862 6.004731 4.929552 2.705818 15 O 4.871402 4.087366 5.974854 4.968842 3.348974 16 O 6.429357 3.306451 6.797386 4.947657 3.249251 17 S 5.226371 3.269069 5.820228 4.364230 2.870112 18 H 4.039966 5.103797 5.931541 5.611893 4.023570 19 H 4.926419 1.795764 5.562580 3.718348 1.080523 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570818 2.494562 0.000000 14 H 1.080839 3.714227 5.561441 0.000000 15 O 2.791145 4.388610 5.748055 2.659270 0.000000 16 O 4.580448 6.530554 7.424372 4.009519 2.603565 17 S 3.616535 5.264928 6.175034 3.325555 1.412866 18 H 1.081153 2.430167 4.759762 1.799378 3.282247 19 H 2.711778 4.931492 6.009415 2.099620 3.178548 16 17 18 19 16 O 0.000000 17 S 1.412111 0.000000 18 H 5.387135 4.369483 0.000000 19 H 3.048138 2.869149 3.736360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521143 0.6206837 0.5530065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3186209009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 0.000059 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112494227995E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076183 -0.000075214 -0.000181469 2 6 0.000014568 0.000042587 -0.000002379 3 6 -0.000259604 0.000116440 0.000257775 4 6 -0.000436054 0.000082907 0.000312594 5 6 -0.000421381 -0.000062826 0.000201883 6 6 -0.000146912 -0.000117450 -0.000037982 7 1 -0.000021699 0.000022388 0.000046140 8 1 0.000030552 -0.000004764 -0.000031059 9 1 0.000014923 0.000009675 -0.000005769 10 6 -0.000350920 0.000226284 0.000484162 11 6 -0.000656374 0.000151801 0.000511019 12 1 -0.000051167 -0.000013222 0.000027545 13 1 -0.000008103 -0.000018089 -0.000010554 14 1 -0.000057588 0.000020380 0.000050434 15 8 0.001113958 0.000163753 -0.000587127 16 8 -0.000044860 -0.000648263 -0.000175262 17 16 0.001314459 0.000072262 -0.000961761 18 1 -0.000070439 0.000005090 0.000056186 19 1 -0.000039541 0.000026263 0.000045626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314459 RMS 0.000340871 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006708680 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 5.65567 # 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 -2.747086 -1.166020 -0.500244 2 6 0 -1.623892 -1.551542 0.136148 3 6 0 -0.709549 -0.583214 0.765027 4 6 0 -1.061289 0.855783 0.645770 5 6 0 -2.304385 1.190062 -0.068448 6 6 0 -3.097791 0.244591 -0.607878 7 1 0 0.663655 -2.056032 1.488526 8 1 0 -3.427985 -1.885630 -0.953374 9 1 0 -1.352037 -2.603179 0.224597 10 6 0 0.394923 -1.013079 1.402024 11 6 0 -0.285698 1.837450 1.138040 12 1 0 -2.549245 2.250306 -0.143249 13 1 0 -4.015835 0.493883 -1.136611 14 1 0 0.646173 1.668438 1.658854 15 8 0 1.695099 1.205848 -0.772059 16 8 0 3.234160 -0.812389 -0.186493 17 16 0 2.124649 -0.139290 -0.742403 18 1 0 -0.519370 2.887669 1.032070 19 1 0 1.073544 -0.366839 1.939877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468225 1.472811 0.000000 4 C 2.871054 2.524173 1.486155 0.000000 5 C 2.435889 2.832194 2.526399 1.472120 0.000000 6 C 1.457533 2.439682 2.876427 2.468304 1.346994 7 H 4.047281 2.704867 2.139704 3.487741 4.665893 8 H 1.089398 2.133876 3.469739 3.959022 3.391969 9 H 2.130020 1.089803 2.187491 3.496619 3.921929 10 C 3.676171 2.442948 1.345513 2.486990 3.781849 11 C 4.214646 3.778864 2.485639 1.344448 2.439226 12 H 3.440621 3.922804 3.498326 2.186609 1.090719 13 H 2.184025 3.394860 3.963319 3.469466 2.134174 14 H 4.920372 4.223754 2.776120 2.145268 3.452276 15 O 5.043080 4.409506 3.368339 3.119369 4.060935 16 O 5.999900 4.924541 4.063342 4.682557 5.890605 17 S 4.984639 4.100959 3.240693 3.614886 4.673086 18 H 4.872690 4.661463 3.486332 2.138099 2.698016 19 H 4.603270 3.454434 2.146278 2.779754 4.227022 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183171 4.767959 0.000000 9 H 3.442451 2.441291 2.492400 0.000000 10 C 4.221432 1.080486 4.574262 2.639436 0.000000 11 C 3.673322 4.022849 5.301821 4.657322 2.942524 12 H 2.130651 5.615155 4.305166 5.012478 4.658935 13 H 1.088353 5.940626 2.457890 4.305869 5.307578 14 H 4.602464 3.728404 6.004490 4.929163 2.705480 15 O 4.891090 4.100486 5.986327 4.978660 3.367601 16 O 6.433379 3.310563 6.791475 4.940559 3.259591 17 S 5.238257 3.284120 5.824600 4.369575 2.890333 18 H 4.040241 5.103732 5.931814 5.612020 4.023510 19 H 4.925945 1.795856 5.562499 3.718447 1.080481 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570901 2.494529 0.000000 14 H 1.080831 3.714410 5.561342 0.000000 15 O 2.823289 4.415966 5.766677 2.687671 0.000000 16 O 4.600591 6.544444 7.427752 4.032058 2.604780 17 S 3.640514 5.283412 6.185617 3.349598 1.412370 18 H 1.081107 2.430638 4.760112 1.799409 3.314706 19 H 2.710973 4.930869 6.008944 2.098565 3.195978 16 17 18 19 16 O 0.000000 17 S 1.411777 0.000000 18 H 5.409650 4.393412 0.000000 19 H 3.064021 2.889849 3.735413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7425340 0.6173342 0.5508910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9674372692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114128295422E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069562 -0.000070467 -0.000161162 2 6 0.000017198 0.000041032 -0.000002512 3 6 -0.000239463 0.000109622 0.000235763 4 6 -0.000406563 0.000077800 0.000288457 5 6 -0.000392288 -0.000060882 0.000182957 6 6 -0.000139218 -0.000111839 -0.000030556 7 1 -0.000019210 0.000021284 0.000041255 8 1 0.000028303 -0.000004283 -0.000027502 9 1 0.000014424 0.000009591 -0.000005493 10 6 -0.000321062 0.000213672 0.000439603 11 6 -0.000615154 0.000140248 0.000472049 12 1 -0.000047497 -0.000012783 0.000024718 13 1 -0.000007870 -0.000017203 -0.000009079 14 1 -0.000054826 0.000019060 0.000047534 15 8 0.001055574 0.000155588 -0.000532053 16 8 -0.000060567 -0.000602861 -0.000165634 17 16 0.001221613 0.000063518 -0.000892026 18 1 -0.000065688 0.000004567 0.000051062 19 1 -0.000037267 0.000024338 0.000042618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221613 RMS 0.000317238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007089387 at pt 71 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.92502 # 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 -2.745707 -1.167555 -0.503465 2 6 0 -1.623563 -1.550840 0.136039 3 6 0 -0.714209 -0.580947 0.769867 4 6 0 -1.069496 0.857395 0.651593 5 6 0 -2.312217 1.189049 -0.064698 6 6 0 -3.100855 0.242192 -0.608604 7 1 0 0.659300 -2.051065 1.498158 8 1 0 -3.422577 -1.888261 -0.960820 9 1 0 -1.348582 -2.601787 0.223126 10 6 0 0.388431 -1.008742 1.411049 11 6 0 -0.298208 1.840347 1.147732 12 1 0 -2.560689 2.248592 -0.137306 13 1 0 -4.018389 0.489618 -1.139126 14 1 0 0.633318 1.672874 1.669646 15 8 0 1.711237 1.208327 -0.780086 16 8 0 3.233878 -0.822108 -0.188651 17 16 0 2.133595 -0.138583 -0.749367 18 1 0 -0.535246 2.890027 1.044363 19 1 0 1.065150 -0.360673 1.949025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468292 1.472873 0.000000 4 C 2.871282 2.524357 1.486286 0.000000 5 C 2.435983 2.832231 2.526464 1.472217 0.000000 6 C 1.457591 2.439641 2.876425 2.468398 1.346968 7 H 4.047364 2.705006 2.139669 3.487771 4.665917 8 H 1.089378 2.133871 3.469813 3.959228 3.392015 9 H 2.130003 1.089811 2.187499 3.496772 3.921974 10 C 3.676058 2.442875 1.345339 2.486924 3.781748 11 C 4.214757 3.778920 2.485660 1.344335 2.439347 12 H 3.440693 3.922832 3.498392 2.186653 1.090707 13 H 2.184035 3.394806 3.963328 3.469568 2.134155 14 H 4.920188 4.223481 2.775813 2.144998 3.452277 15 O 5.058230 4.424159 3.389196 3.147275 4.086605 16 O 5.997823 4.922520 4.069927 4.695292 5.900787 17 S 4.992679 4.110310 3.257874 3.635169 4.690056 18 H 4.872975 4.661629 3.486408 2.138057 2.698328 19 H 4.603085 3.454358 2.145938 2.779160 4.226503 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183206 4.768103 0.000000 9 H 3.442449 2.441433 2.492449 0.000000 10 C 4.221250 1.080461 4.574177 2.639350 0.000000 11 C 3.673371 4.022774 5.301905 4.657332 2.942468 12 H 2.130620 5.615170 4.305181 5.012514 4.658856 13 H 1.088366 5.940632 2.457863 4.305854 5.307403 14 H 4.602317 3.727976 6.004275 4.928801 2.705163 15 O 4.911116 4.113466 5.998131 4.988577 3.386190 16 O 6.437231 3.314229 6.785376 4.933129 3.269624 17 S 5.250169 3.298864 5.828991 4.374778 2.910356 18 H 4.040506 5.103652 5.932072 5.612127 4.023436 19 H 4.925496 1.795946 5.562411 3.718525 1.080445 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570988 2.494498 0.000000 14 H 1.080824 3.714594 5.561265 0.000000 15 O 2.855486 4.443498 5.785678 2.716413 0.000000 16 O 4.620629 6.558113 7.430976 4.054764 2.605935 17 S 3.664535 5.301842 6.196245 3.373993 1.411912 18 H 1.081064 2.431091 4.760449 1.799439 3.347150 19 H 2.710222 4.930289 6.008497 2.097580 3.213601 16 17 18 19 16 O 0.000000 17 S 1.411464 0.000000 18 H 5.431994 4.417313 0.000000 19 H 3.079928 2.910707 3.734532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7331304 0.6140162 0.5487722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6200991739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115649303468E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063690 -0.000066039 -0.000143282 2 6 0.000018614 0.000039232 -0.000001621 3 6 -0.000221450 0.000102646 0.000216814 4 6 -0.000378878 0.000072675 0.000266592 5 6 -0.000364594 -0.000058927 0.000165523 6 6 -0.000130986 -0.000106239 -0.000025057 7 1 -0.000017167 0.000020170 0.000037164 8 1 0.000026249 -0.000003832 -0.000024372 9 1 0.000013794 0.000009438 -0.000005076 10 6 -0.000295168 0.000200922 0.000401447 11 6 -0.000575974 0.000129001 0.000436207 12 1 -0.000044011 -0.000012316 0.000022133 13 1 -0.000007483 -0.000016314 -0.000007923 14 1 -0.000052090 0.000017738 0.000044595 15 8 0.000999376 0.000147631 -0.000481954 16 8 -0.000075139 -0.000559872 -0.000157093 17 16 0.001137636 0.000057577 -0.000830438 18 1 -0.000061208 0.000004041 0.000046457 19 1 -0.000035212 0.000022469 0.000039883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137636 RMS 0.000295647 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007544444 at pt 95 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.19436 # 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 -2.744351 -1.169104 -0.506544 2 6 0 -1.623191 -1.550127 0.135953 3 6 0 -0.718846 -0.578667 0.774658 4 6 0 -1.077719 0.858983 0.657361 5 6 0 -2.320024 1.187997 -0.061051 6 6 0 -3.103946 0.239747 -0.609274 7 1 0 0.655105 -2.046058 1.507513 8 1 0 -3.417225 -1.890912 -0.967992 9 1 0 -1.345049 -2.600363 0.221676 10 6 0 0.382017 -1.004378 1.419933 11 6 0 -0.310753 1.843230 1.157349 12 1 0 -2.572074 2.246822 -0.131586 13 1 0 -4.020989 0.485287 -1.141544 14 1 0 0.620287 1.677330 1.680619 15 8 0 1.727613 1.210894 -0.787892 16 8 0 3.233360 -0.831860 -0.190813 17 16 0 2.142517 -0.137868 -0.756360 18 1 0 -0.551105 2.892349 1.056393 19 1 0 1.056681 -0.354527 1.958282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871493 2.524523 1.486400 0.000000 5 C 2.436071 2.832262 2.526516 1.472307 0.000000 6 C 1.457644 2.439600 2.876417 2.468484 1.346944 7 H 4.047440 2.705135 2.139639 3.487793 4.665930 8 H 1.089358 2.133867 3.469880 3.959417 3.392060 9 H 2.129989 1.089820 2.187504 3.496908 3.922012 10 C 3.675952 2.442807 1.345180 2.486857 3.781646 11 C 4.214866 3.778969 2.485674 1.344234 2.439467 12 H 3.440759 3.922853 3.498445 2.186694 1.090695 13 H 2.184042 3.394752 3.963329 3.469661 2.134138 14 H 4.920026 4.223229 2.775530 2.144755 3.452288 15 O 5.073658 4.438988 3.410170 3.175293 4.112443 16 O 5.995536 4.920241 4.076295 4.707840 5.910731 17 S 5.000734 4.119618 3.275015 3.655440 4.706979 18 H 4.873243 4.661777 3.486469 2.138019 2.698624 19 H 4.602906 3.454280 2.145623 2.778608 4.226017 6 7 8 9 10 6 C 0.000000 7 H 4.882229 0.000000 8 H 2.183239 4.768235 0.000000 9 H 3.442444 2.441566 2.492497 0.000000 10 C 4.221074 1.080438 4.574097 2.639270 0.000000 11 C 3.673424 4.022693 5.301986 4.657335 2.942405 12 H 2.130592 5.615171 4.305195 5.012543 4.658773 13 H 1.088379 5.940628 2.457840 4.305840 5.307233 14 H 4.602192 3.727573 6.004082 4.928460 2.704864 15 O 4.931429 4.126366 6.010241 4.998616 3.404784 16 O 6.440878 3.317528 6.779077 4.925402 3.279394 17 S 5.262092 3.313414 5.833411 4.379904 2.930265 18 H 4.040760 5.103559 5.932315 5.612217 4.023351 19 H 4.925071 1.796033 5.562319 3.718586 1.080415 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571079 2.494468 0.000000 14 H 1.080819 3.714778 5.561206 0.000000 15 O 2.887689 4.471151 5.804997 2.745411 0.000000 16 O 4.640515 6.571519 7.433999 4.077554 2.607034 17 S 3.688572 5.320193 6.206891 3.398676 1.411488 18 H 1.081024 2.431525 4.760773 1.799469 3.379531 19 H 2.709521 4.929749 6.008073 2.096660 3.231434 16 17 18 19 16 O 0.000000 17 S 1.411172 0.000000 18 H 5.454121 4.441158 0.000000 19 H 3.095866 2.931768 3.733709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7238825 0.6107304 0.5466532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2765998801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117066251126E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058533 -0.000061922 -0.000127580 2 6 0.000018985 0.000037217 0.000000099 3 6 -0.000205399 0.000095528 0.000200628 4 6 -0.000352870 0.000067503 0.000246656 5 6 -0.000338330 -0.000057017 0.000149554 6 6 -0.000122356 -0.000100649 -0.000021157 7 1 -0.000015522 0.000019046 0.000033761 8 1 0.000024392 -0.000003400 -0.000021631 9 1 0.000013060 0.000009217 -0.000004548 10 6 -0.000272829 0.000188095 0.000368927 11 6 -0.000538446 0.000118141 0.000402763 12 1 -0.000040716 -0.000011834 0.000019786 13 1 -0.000006972 -0.000015425 -0.000007032 14 1 -0.000049348 0.000016429 0.000041614 15 8 0.000945203 0.000140019 -0.000435879 16 8 -0.000088704 -0.000519081 -0.000149696 17 16 0.001061622 0.000053943 -0.000775927 18 1 -0.000056944 0.000003537 0.000042250 19 1 -0.000033359 0.000020653 0.000037413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061622 RMS 0.000275846 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008077607 at pt 95 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.46371 # 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 -2.743015 -1.170666 -0.509493 2 6 0 -1.622793 -1.549410 0.135911 3 6 0 -0.723474 -0.576388 0.779428 4 6 0 -1.085947 0.860540 0.663078 5 6 0 -2.327789 1.186905 -0.057508 6 6 0 -3.107043 0.237262 -0.609910 7 1 0 0.651015 -2.041038 1.516674 8 1 0 -3.411924 -1.893579 -0.974916 9 1 0 -1.341473 -2.598918 0.220287 10 6 0 0.375647 -1.000009 1.428732 11 6 0 -0.323304 1.846083 1.166871 12 1 0 -2.583375 2.244998 -0.126091 13 1 0 -4.023603 0.480903 -1.143906 14 1 0 0.607130 1.681783 1.691712 15 8 0 1.744201 1.213551 -0.795464 16 8 0 3.232593 -0.841635 -0.192988 17 16 0 2.151425 -0.137126 -0.763407 18 1 0 -0.566911 2.894624 1.068144 19 1 0 1.048120 -0.348425 1.967676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871689 2.524672 1.486501 0.000000 5 C 2.436154 2.832287 2.526557 1.472390 0.000000 6 C 1.457691 2.439558 2.876402 2.468563 1.346924 7 H 4.047510 2.705255 2.139614 3.487809 4.665933 8 H 1.089339 2.133864 3.469939 3.959591 3.392103 9 H 2.129977 1.089828 2.187507 3.497028 3.922046 10 C 3.675852 2.442742 1.345034 2.486790 3.781543 11 C 4.214970 3.779011 2.485682 1.344145 2.439587 12 H 3.440821 3.922869 3.498488 2.186733 1.090683 13 H 2.184048 3.394701 3.963323 3.469746 2.134123 14 H 4.919882 4.222995 2.775267 2.144537 3.452307 15 O 5.089340 4.453994 3.431266 3.203388 4.138404 16 O 5.993023 4.917712 4.082452 4.720173 5.920403 17 S 5.008814 4.128927 3.292163 3.675700 4.723845 18 H 4.873495 4.661908 3.486516 2.137984 2.698905 19 H 4.602733 3.454201 2.145331 2.778095 4.225562 6 7 8 9 10 6 C 0.000000 7 H 4.882213 0.000000 8 H 2.183269 4.768357 0.000000 9 H 3.442438 2.441691 2.492545 0.000000 10 C 4.220904 1.080418 4.574022 2.639195 0.000000 11 C 3.673480 4.022606 5.302065 4.657330 2.942336 12 H 2.130566 5.615163 4.305208 5.012566 4.658686 13 H 1.088391 5.940616 2.457819 4.305826 5.307067 14 H 4.602084 3.727192 6.003908 4.928138 2.704580 15 O 4.951983 4.139249 6.022631 5.008798 3.423425 16 O 6.444286 3.320551 6.772562 4.917410 3.288951 17 S 5.274013 3.327894 5.837869 4.385021 2.950158 18 H 4.041003 5.103457 5.932544 5.612291 4.023257 19 H 4.924668 1.796116 5.562224 3.718634 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571173 2.494441 0.000000 14 H 1.080814 3.714961 5.561162 0.000000 15 O 2.919834 4.498873 5.824581 2.774566 0.000000 16 O 4.660198 6.584623 7.436782 4.100340 2.608079 17 S 3.712597 5.338447 6.217532 3.423578 1.411095 18 H 1.080985 2.431941 4.761085 1.799497 3.411785 19 H 2.708866 4.929245 6.007670 2.095800 3.249499 16 17 18 19 16 O 0.000000 17 S 1.410898 0.000000 18 H 5.475975 4.464911 0.000000 19 H 3.111855 2.953090 3.732941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147692 0.6074770 0.5445364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9369048914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 0.000056 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118387029965E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054014 -0.000058102 -0.000113813 2 6 0.000018499 0.000035013 0.000002431 3 6 -0.000191111 0.000088286 0.000186848 4 6 -0.000328425 0.000062287 0.000228345 5 6 -0.000313485 -0.000055181 0.000134943 6 6 -0.000113505 -0.000095106 -0.000018495 7 1 -0.000014222 0.000017906 0.000030958 8 1 0.000022722 -0.000002981 -0.000019228 9 1 0.000012250 0.000008931 -0.000003937 10 6 -0.000253703 0.000175255 0.000341360 11 6 -0.000502304 0.000107752 0.000371185 12 1 -0.000037610 -0.000011353 0.000017665 13 1 -0.000006373 -0.000014541 -0.000006348 14 1 -0.000046590 0.000015148 0.000038610 15 8 0.000893009 0.000132852 -0.000393098 16 8 -0.000101335 -0.000480336 -0.000143457 17 16 0.000992739 0.000052204 -0.000727544 18 1 -0.000052858 0.000003071 0.000038356 19 1 -0.000031712 0.000018894 0.000035219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992739 RMS 0.000257633 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008702188 at pt 95 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 6.73305 # 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 -2.741695 -1.172242 -0.512322 2 6 0 -1.622387 -1.548700 0.135933 3 6 0 -0.728105 -0.574125 0.784204 4 6 0 -1.094167 0.862056 0.668743 5 6 0 -2.335496 1.185773 -0.054072 6 6 0 -3.110125 0.234742 -0.610532 7 1 0 0.646972 -2.036029 1.525727 8 1 0 -3.406667 -1.896254 -0.981617 9 1 0 -1.337889 -2.597464 0.218997 10 6 0 0.369283 -0.995660 1.437506 11 6 0 -0.335827 1.848894 1.176273 12 1 0 -2.594571 2.243123 -0.120817 13 1 0 -4.026199 0.476478 -1.146249 14 1 0 0.593900 1.686211 1.702857 15 8 0 1.760979 1.216302 -0.802781 16 8 0 3.231563 -0.851421 -0.195185 17 16 0 2.160330 -0.136338 -0.770530 18 1 0 -0.582618 2.896843 1.079590 19 1 0 1.039445 -0.342389 1.977243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468455 1.473021 0.000000 4 C 2.871869 2.524806 1.486589 0.000000 5 C 2.436232 2.832309 2.526590 1.472465 0.000000 6 C 1.457734 2.439517 2.876382 2.468634 1.346906 7 H 4.047572 2.705366 2.139593 3.487819 4.665929 8 H 1.089320 2.133862 3.469992 3.959750 3.392144 9 H 2.129967 1.089837 2.187509 3.497134 3.922075 10 C 3.675759 2.442682 1.344900 2.486723 3.781440 11 C 4.215070 3.779046 2.485683 1.344066 2.439704 12 H 3.440877 3.922880 3.498520 2.186771 1.090671 13 H 2.184053 3.394650 3.963311 3.469824 2.134110 14 H 4.919753 4.222775 2.775021 2.144339 3.452332 15 O 5.105251 4.469182 3.452491 3.231522 4.164446 16 O 5.990268 4.914943 4.088406 4.732262 5.929774 17 S 5.016933 4.138283 3.309367 3.695950 4.740648 18 H 4.873730 4.662023 3.486551 2.137951 2.699172 19 H 4.602567 3.454122 2.145059 2.777618 4.225134 6 7 8 9 10 6 C 0.000000 7 H 4.882190 0.000000 8 H 2.183298 4.768469 0.000000 9 H 3.442431 2.441807 2.492591 0.000000 10 C 4.220738 1.080399 4.573951 2.639124 0.000000 11 C 3.673538 4.022517 5.302139 4.657317 2.942262 12 H 2.130542 5.615145 4.305220 5.012584 4.658596 13 H 1.088403 5.940595 2.457800 4.305813 5.306905 14 H 4.601992 3.726831 6.003748 4.927831 2.704311 15 O 4.972733 4.152183 6.035276 5.019146 3.442162 16 O 6.447423 3.323394 6.765814 4.909185 3.298352 17 S 5.285924 3.342436 5.842373 4.390198 2.970135 18 H 4.041235 5.103348 5.932757 5.612349 4.023157 19 H 4.924286 1.796196 5.562128 3.718670 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571266 2.494414 0.000000 14 H 1.080809 3.715142 5.561130 0.000000 15 O 2.951850 4.526616 5.844377 2.803767 0.000000 16 O 4.679622 6.597391 7.439284 4.123033 2.609074 17 S 3.736574 5.356588 6.228149 3.448627 1.410729 18 H 1.080949 2.432341 4.761383 1.799523 3.443833 19 H 2.708256 4.928773 6.007287 2.094999 3.267823 16 17 18 19 16 O 0.000000 17 S 1.410640 0.000000 18 H 5.497499 4.488529 0.000000 19 H 3.127928 2.974743 3.732224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7057700 0.6042562 0.5424243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6009571956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000487 0.000124 0.000394 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119618690759E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050044 -0.000054573 -0.000101737 2 6 0.000017330 0.000032645 0.000005187 3 6 -0.000178379 0.000080957 0.000175137 4 6 -0.000305435 0.000057035 0.000211403 5 6 -0.000290048 -0.000053436 0.000121605 6 6 -0.000104615 -0.000089654 -0.000016772 7 1 -0.000013233 0.000016750 0.000028677 8 1 0.000021220 -0.000002574 -0.000017115 9 1 0.000011393 0.000008588 -0.000003276 10 6 -0.000237507 0.000162472 0.000318160 11 6 -0.000467386 0.000097892 0.000341094 12 1 -0.000034689 -0.000010878 0.000015755 13 1 -0.000005717 -0.000013669 -0.000005821 14 1 -0.000043810 0.000013914 0.000035604 15 8 0.000842809 0.000126188 -0.000353103 16 8 -0.000113127 -0.000443540 -0.000138381 17 16 0.000930335 0.000052033 -0.000684418 18 1 -0.000048931 0.000002657 0.000034716 19 1 -0.000030253 0.000017193 0.000033284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930335 RMS 0.000240853 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009426085 at pt 95 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.00240 # 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 -2.740389 -1.173830 -0.515043 2 6 0 -1.621989 -1.548005 0.136039 3 6 0 -0.732755 -0.571894 0.789013 4 6 0 -1.102367 0.863521 0.674357 5 6 0 -2.343132 1.184601 -0.050743 6 6 0 -3.113176 0.232191 -0.611157 7 1 0 0.642912 -2.031062 1.534766 8 1 0 -3.401449 -1.898935 -0.988120 9 1 0 -1.334329 -2.596014 0.217837 10 6 0 0.362887 -0.991356 1.446316 11 6 0 -0.348285 1.851650 1.185519 12 1 0 -2.605642 2.241198 -0.115762 13 1 0 -4.028751 0.472022 -1.148602 14 1 0 0.580656 1.690594 1.713977 15 8 0 1.777926 1.219153 -0.809818 16 8 0 3.230256 -0.861208 -0.197416 17 16 0 2.169243 -0.135482 -0.777754 18 1 0 -0.598177 2.898998 1.090693 19 1 0 1.030628 -0.336444 1.987029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468499 1.473060 0.000000 4 C 2.872036 2.524927 1.486666 0.000000 5 C 2.436306 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876358 2.468699 1.346891 7 H 4.047628 2.705469 2.139574 3.487824 4.665918 8 H 1.089302 2.133861 3.470039 3.959896 3.392183 9 H 2.129959 1.089845 2.187509 3.497228 3.922100 10 C 3.675669 2.442625 1.344777 2.486656 3.781337 11 C 4.215164 3.779072 2.485679 1.343996 2.439818 12 H 3.440930 3.922886 3.498544 2.186805 1.090659 13 H 2.184057 3.394601 3.963295 3.469896 2.134098 14 H 4.919634 4.222566 2.774790 2.144161 3.452362 15 O 5.121370 4.484555 3.473849 3.259652 4.190526 16 O 5.987255 4.911941 4.094166 4.744080 5.938813 17 S 5.025104 4.147731 3.326680 3.716189 4.757382 18 H 4.873950 4.662123 3.486576 2.137921 2.699425 19 H 4.602407 3.454044 2.144807 2.777173 4.224730 6 7 8 9 10 6 C 0.000000 7 H 4.882161 0.000000 8 H 2.183324 4.768571 0.000000 9 H 3.442422 2.441916 2.492637 0.000000 10 C 4.220577 1.080383 4.573882 2.639058 0.000000 11 C 3.673597 4.022425 5.302208 4.657296 2.942187 12 H 2.130519 5.615119 4.305231 5.012598 4.658504 13 H 1.088414 5.940567 2.457784 4.305800 5.306746 14 H 4.601910 3.726489 6.003600 4.927536 2.704057 15 O 4.993640 4.165241 6.048156 5.029682 3.461044 16 O 6.450258 3.326163 6.758816 4.900757 3.307658 17 S 5.297819 3.357180 5.846933 4.395501 2.990306 18 H 4.041456 5.103234 5.932955 5.612392 4.023054 19 H 4.923923 1.796273 5.562031 3.718698 1.080351 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571359 2.494390 0.000000 14 H 1.080804 3.715320 5.561107 0.000000 15 O 2.983654 4.554334 5.864339 2.832888 0.000000 16 O 4.698730 6.609788 7.441467 4.145540 2.610020 17 S 3.760463 5.374604 6.238727 3.473742 1.410388 18 H 1.080914 2.432725 4.761668 1.799547 3.475584 19 H 2.707688 4.928329 6.006922 2.094258 3.286441 16 17 18 19 16 O 0.000000 17 S 1.410397 0.000000 18 H 5.518630 4.511959 0.000000 19 H 3.144128 2.996807 3.731556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6968654 0.6010680 0.5403187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2686895860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120767682239E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046527 -0.000051330 -0.000091117 2 6 0.000015650 0.000030155 0.000008185 3 6 -0.000167031 0.000073572 0.000165203 4 6 -0.000283814 0.000051759 0.000195594 5 6 -0.000267994 -0.000051792 0.000109432 6 6 -0.000095872 -0.000084348 -0.000015694 7 1 -0.000012517 0.000015579 0.000026854 8 1 0.000019872 -0.000002181 -0.000015259 9 1 0.000010514 0.000008198 -0.000002598 10 6 -0.000223968 0.000149826 0.000298782 11 6 -0.000433609 0.000088625 0.000312283 12 1 -0.000031947 -0.000010413 0.000014034 13 1 -0.000005036 -0.000012815 -0.000005408 14 1 -0.000041019 0.000012735 0.000032627 15 8 0.000794693 0.000120072 -0.000315566 16 8 -0.000124163 -0.000408609 -0.000134452 17 16 0.000873852 0.000053112 -0.000645789 18 1 -0.000045148 0.000002305 0.000031283 19 1 -0.000028990 0.000015551 0.000031604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873852 RMS 0.000225392 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010262450 at pt 95 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.27175 # 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 -2.739094 -1.175433 -0.517663 2 6 0 -1.621616 -1.547336 0.136245 3 6 0 -0.737437 -0.569712 0.793884 4 6 0 -1.110532 0.864927 0.679913 5 6 0 -2.350681 1.183386 -0.047523 6 6 0 -3.116180 0.229613 -0.611797 7 1 0 0.638770 -2.026166 1.543885 8 1 0 -3.396263 -1.901617 -0.994450 9 1 0 -1.330823 -2.594582 0.216836 10 6 0 0.356412 -0.987124 1.455228 11 6 0 -0.360636 1.854341 1.194570 12 1 0 -2.616569 2.239224 -0.110922 13 1 0 -4.031236 0.467545 -1.150989 14 1 0 0.567459 1.694913 1.724995 15 8 0 1.795020 1.222113 -0.816547 16 8 0 3.228658 -0.870988 -0.199696 17 16 0 2.178176 -0.134538 -0.785100 18 1 0 -0.613533 2.901081 1.101404 19 1 0 1.021632 -0.330618 1.997086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468539 1.473096 0.000000 4 C 2.872190 2.525034 1.486734 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468758 1.346877 7 H 4.047677 2.705563 2.139558 3.487825 4.665900 8 H 1.089284 2.133860 3.470082 3.960028 3.392220 9 H 2.129953 1.089853 2.187508 3.497309 3.922121 10 C 3.675584 2.442571 1.344662 2.486591 3.781234 11 C 4.215251 3.779091 2.485671 1.343933 2.439929 12 H 3.440979 3.922889 3.498561 2.186838 1.090647 13 H 2.184059 3.394553 3.963274 3.469961 2.134088 14 H 4.919522 4.222364 2.774572 2.143998 3.452393 15 O 5.137679 4.500118 3.495348 3.287736 4.216602 16 O 5.983967 4.908713 4.099742 4.755596 5.947490 17 S 5.033342 4.157318 3.344154 3.736415 4.774043 18 H 4.874152 4.662208 3.486592 2.137893 2.699665 19 H 4.602253 3.453968 2.144571 2.776760 4.224349 6 7 8 9 10 6 C 0.000000 7 H 4.882126 0.000000 8 H 2.183348 4.768663 0.000000 9 H 3.442413 2.442017 2.492681 0.000000 10 C 4.220420 1.080368 4.573817 2.638996 0.000000 11 C 3.673654 4.022334 5.302270 4.657267 2.942112 12 H 2.130499 5.615084 4.305242 5.012609 4.658408 13 H 1.088424 5.940530 2.457768 4.305787 5.306589 14 H 4.601837 3.726167 6.003458 4.927249 2.703819 15 O 5.014665 4.178500 6.061251 5.040430 3.480126 16 O 6.452761 3.328969 6.751549 4.892151 3.316935 17 S 5.309694 3.372269 5.851561 4.400996 3.010780 18 H 4.041664 5.103118 5.933136 5.612421 4.022950 19 H 4.923578 1.796346 5.561935 3.718718 1.080336 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571450 2.494367 0.000000 14 H 1.080799 3.715495 5.561089 0.000000 15 O 3.015154 4.581980 5.884427 2.861797 0.000000 16 O 4.717460 6.621781 7.443299 4.167765 2.610918 17 S 3.784217 5.392480 6.249254 3.498840 1.410070 18 H 1.080880 2.433094 4.761939 1.799569 3.506935 19 H 2.707165 4.927910 6.006572 2.093581 3.305394 16 17 18 19 16 O 0.000000 17 S 1.410167 0.000000 18 H 5.539296 4.535142 0.000000 19 H 3.160509 3.019371 3.730937 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880374 0.5979125 0.5382216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9400363346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 0.000055 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121840049194E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043385 -0.000048370 -0.000081757 2 6 0.000013604 0.000027566 0.000011275 3 6 -0.000156878 0.000066172 0.000156791 4 6 -0.000263511 0.000046499 0.000180777 5 6 -0.000247308 -0.000050246 0.000098344 6 6 -0.000087418 -0.000079245 -0.000015065 7 1 -0.000012043 0.000014396 0.000025426 8 1 0.000018659 -0.000001804 -0.000013619 9 1 0.000009630 0.000007769 -0.000001925 10 6 -0.000212851 0.000137408 0.000282740 11 6 -0.000400963 0.000079987 0.000284620 12 1 -0.000029384 -0.000009958 0.000012489 13 1 -0.000004359 -0.000011988 -0.000005070 14 1 -0.000038229 0.000011624 0.000029712 15 8 0.000748797 0.000114522 -0.000280314 16 8 -0.000134517 -0.000375501 -0.000131637 17 16 0.000822809 0.000055179 -0.000610982 18 1 -0.000041508 0.000002022 0.000028036 19 1 -0.000027915 0.000013968 0.000030157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822809 RMS 0.000211166 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011219540 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 7.54109 # 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 -2.737809 -1.177052 -0.520192 2 6 0 -1.621283 -1.546704 0.136565 3 6 0 -0.742167 -0.567595 0.798839 4 6 0 -1.118648 0.866263 0.685406 5 6 0 -2.358130 1.182127 -0.044412 6 6 0 -3.119126 0.227010 -0.612464 7 1 0 0.634474 -2.021373 1.553178 8 1 0 -3.391108 -1.904295 -1.000628 9 1 0 -1.327399 -2.593181 0.216017 10 6 0 0.349815 -0.982992 1.464308 11 6 0 -0.372834 1.856955 1.203380 12 1 0 -2.627333 2.237202 -0.106294 13 1 0 -4.033637 0.463058 -1.153424 14 1 0 0.554373 1.699152 1.735828 15 8 0 1.812241 1.225190 -0.822936 16 8 0 3.226756 -0.880751 -0.202042 17 16 0 2.187141 -0.133482 -0.792589 18 1 0 -0.628622 2.903087 1.111667 19 1 0 1.012418 -0.324940 2.007471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468575 1.473128 0.000000 4 C 2.872331 2.525129 1.486792 0.000000 5 C 2.436441 2.832351 2.526645 1.472658 0.000000 6 C 1.457843 2.439393 2.876300 2.468810 1.346865 7 H 4.047719 2.705650 2.139542 3.487822 4.665875 8 H 1.089266 2.133860 3.470120 3.960149 3.392254 9 H 2.129948 1.089860 2.187505 3.497379 3.922140 10 C 3.675503 2.442520 1.344556 2.486526 3.781130 11 C 4.215329 3.779102 2.485659 1.343877 2.440037 12 H 3.441024 3.922889 3.498571 2.186869 1.090634 13 H 2.184060 3.394505 3.963250 3.470019 2.134078 14 H 4.919414 4.222168 2.774366 2.143849 3.452427 15 O 5.154160 4.515875 3.516992 3.315725 4.242634 16 O 5.980388 4.905266 4.105141 4.766776 5.955776 17 S 5.041663 4.167088 3.361836 3.756620 4.790625 18 H 4.874337 4.662278 3.486601 2.137867 2.699893 19 H 4.602105 3.453893 2.144351 2.776375 4.223987 6 7 8 9 10 6 C 0.000000 7 H 4.882084 0.000000 8 H 2.183370 4.768746 0.000000 9 H 3.442403 2.442112 2.492725 0.000000 10 C 4.220265 1.080354 4.573753 2.638937 0.000000 11 C 3.673708 4.022245 5.302323 4.657230 2.942040 12 H 2.130479 5.615042 4.305251 5.012616 4.658310 13 H 1.088434 5.940484 2.457754 4.305774 5.306434 14 H 4.601769 3.725867 6.003319 4.926968 2.703601 15 O 5.035776 4.192043 6.074544 5.051408 3.499463 16 O 6.454905 3.331928 6.743997 4.883392 3.326254 17 S 5.321547 3.387850 5.856272 4.406745 3.031669 18 H 4.041859 5.103004 5.933299 5.612436 4.022848 19 H 4.923247 1.796416 5.561839 3.718733 1.080324 11 12 13 14 15 11 C 0.000000 12 H 2.634881 0.000000 13 H 4.571537 2.494345 0.000000 14 H 1.080795 3.715665 5.561074 0.000000 15 O 3.046249 4.609507 5.904604 2.890354 0.000000 16 O 4.735747 6.633337 7.444747 4.189615 2.611771 17 S 3.807782 5.410204 6.259723 3.523829 1.409773 18 H 1.080847 2.433449 4.762195 1.799588 3.537773 19 H 2.706686 4.927510 6.006236 2.092974 3.324728 16 17 18 19 16 O 0.000000 17 S 1.409949 0.000000 18 H 5.559424 4.558010 0.000000 19 H 3.177132 3.042526 3.730366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6792702 0.5947902 0.5361345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6149475446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122841580974E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040551 -0.000045703 -0.000073471 2 6 0.000011311 0.000024916 0.000014327 3 6 -0.000147768 0.000058814 0.000149696 4 6 -0.000244467 0.000041283 0.000166812 5 6 -0.000227977 -0.000048801 0.000088267 6 6 -0.000079379 -0.000074383 -0.000014706 7 1 -0.000011777 0.000013211 0.000024335 8 1 0.000017567 -0.000001445 -0.000012171 9 1 0.000008767 0.000007315 -0.000001281 10 6 -0.000203931 0.000125306 0.000269572 11 6 -0.000369500 0.000072010 0.000258101 12 1 -0.000026995 -0.000009516 0.000011109 13 1 -0.000003709 -0.000011196 -0.000004779 14 1 -0.000035461 0.000010586 0.000026889 15 8 0.000705279 0.000109519 -0.000247291 16 8 -0.000144256 -0.000344176 -0.000129883 17 16 0.000776780 0.000058003 -0.000579403 18 1 -0.000038014 0.000001807 0.000024961 19 1 -0.000027021 0.000012450 0.000028917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776780 RMS 0.000198115 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012311622 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 7.81043 # 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 -2.736533 -1.178688 -0.522634 2 6 0 -1.621005 -1.546119 0.137012 3 6 0 -0.746960 -0.565561 0.803902 4 6 0 -1.126695 0.867519 0.690825 5 6 0 -2.365465 1.180821 -0.041413 6 6 0 -3.122001 0.224385 -0.613163 7 1 0 0.629953 -2.016717 1.562740 8 1 0 -3.385979 -1.906968 -1.006670 9 1 0 -1.324082 -2.591827 0.215396 10 6 0 0.343050 -0.978988 1.473620 11 6 0 -0.384832 1.859481 1.211899 12 1 0 -2.637913 2.235133 -0.101874 13 1 0 -4.035940 0.458569 -1.155916 14 1 0 0.541466 1.703293 1.746395 15 8 0 1.829567 1.228394 -0.828955 16 8 0 3.224535 -0.890487 -0.204471 17 16 0 2.196147 -0.132293 -0.800235 18 1 0 -0.643378 2.905009 1.121418 19 1 0 1.002944 -0.319440 2.018243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.468608 1.473157 0.000000 4 C 2.872460 2.525212 1.486843 0.000000 5 C 2.436504 2.832359 2.526651 1.472713 0.000000 6 C 1.457874 2.439352 2.876267 2.468857 1.346854 7 H 4.047753 2.705730 2.139527 3.487816 4.665842 8 H 1.089248 2.133860 3.470154 3.960256 3.392287 9 H 2.129945 1.089868 2.187502 3.497437 3.922155 10 C 3.675424 2.442471 1.344457 2.486464 3.781025 11 C 4.215398 3.779103 2.485644 1.343826 2.440139 12 H 3.441067 3.922886 3.498574 2.186898 1.090622 13 H 2.184060 3.394459 3.963221 3.470072 2.134069 14 H 4.919307 4.221974 2.774172 2.143713 3.452460 15 O 5.170798 4.531828 3.538783 3.343568 4.268580 16 O 5.976506 4.901604 4.110373 4.777587 5.963640 17 S 5.050084 4.177078 3.379771 3.776792 4.807118 18 H 4.874504 4.662333 3.486603 2.137843 2.700108 19 H 4.601962 3.453821 2.144146 2.776017 4.223641 6 7 8 9 10 6 C 0.000000 7 H 4.882034 0.000000 8 H 2.183391 4.768818 0.000000 9 H 3.442393 2.442201 2.492769 0.000000 10 C 4.220112 1.080341 4.573690 2.638884 0.000000 11 C 3.673757 4.022162 5.302365 4.657183 2.941975 12 H 2.130461 5.614990 4.305259 5.012619 4.658207 13 H 1.088442 5.940428 2.457740 4.305762 5.306278 14 H 4.601703 3.725591 6.003180 4.926691 2.703406 15 O 5.056939 4.205951 6.088021 5.062634 3.519108 16 O 6.456663 3.335159 6.736146 4.874502 3.335683 17 S 5.333378 3.404066 5.861077 4.412803 3.053077 18 H 4.042041 5.102894 5.933443 5.612437 4.022751 19 H 4.922928 1.796483 5.561744 3.718744 1.080314 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571619 2.494326 0.000000 14 H 1.080790 3.715831 5.561060 0.000000 15 O 3.076836 4.636868 5.924838 2.918417 0.000000 16 O 4.753521 6.644421 7.445784 4.210990 2.612580 17 S 3.831097 5.427758 6.270131 3.548615 1.409495 18 H 1.080816 2.433793 4.762436 1.799604 3.567976 19 H 2.706254 4.927127 6.005909 2.092442 3.344493 16 17 18 19 16 O 0.000000 17 S 1.409743 0.000000 18 H 5.578936 4.580487 0.000000 19 H 3.194060 3.066362 3.729846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6705510 0.5917018 0.5340595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2934056776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 0.000056 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123777903193E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037971 -0.000043310 -0.000066119 2 6 0.000008902 0.000022248 0.000017255 3 6 -0.000139567 0.000051536 0.000143725 4 6 -0.000226669 0.000036141 0.000153695 5 6 -0.000209974 -0.000047444 0.000079106 6 6 -0.000071863 -0.000069816 -0.000014474 7 1 -0.000011692 0.000012031 0.000023529 8 1 0.000016579 -0.000001109 -0.000010889 9 1 0.000007930 0.000006844 -0.000000671 10 6 -0.000196960 0.000113627 0.000258821 11 6 -0.000339289 0.000064704 0.000232736 12 1 -0.000024772 -0.000009083 0.000009868 13 1 -0.000003096 -0.000010442 -0.000004527 14 1 -0.000032741 0.000009627 0.000024188 15 8 0.000664334 0.000105026 -0.000216509 16 8 -0.000153406 -0.000314626 -0.000129134 17 16 0.000735290 0.000061393 -0.000550515 18 1 -0.000034675 0.000001657 0.000022054 19 1 -0.000026302 0.000010996 0.000027858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735290 RMS 0.000186185 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 63 Maximum DWI gradient std dev = 0.013537395 at pt 143 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.07977 # 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 -2.735270 -1.180344 -0.524994 2 6 0 -1.620793 -1.545593 0.137594 3 6 0 -0.751826 -0.563627 0.809091 4 6 0 -1.134654 0.868685 0.696157 5 6 0 -2.372669 1.179468 -0.038528 6 6 0 -3.124799 0.221740 -0.613898 7 1 0 0.625138 -2.012230 1.572658 8 1 0 -3.380880 -1.909630 -1.012592 9 1 0 -1.320896 -2.590533 0.214987 10 6 0 0.336071 -0.975142 1.483222 11 6 0 -0.396576 1.861911 1.220077 12 1 0 -2.648288 2.233017 -0.097663 13 1 0 -4.038135 0.454087 -1.158468 14 1 0 0.528803 1.707322 1.756613 15 8 0 1.846979 1.231737 -0.834576 16 8 0 3.221982 -0.900185 -0.207003 17 16 0 2.205202 -0.130950 -0.808049 18 1 0 -0.657732 2.906844 1.130592 19 1 0 0.993169 -0.314151 2.029459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468638 1.473183 0.000000 4 C 2.872577 2.525285 1.486886 0.000000 5 C 2.436563 2.832365 2.526652 1.472762 0.000000 6 C 1.457902 2.439312 2.876231 2.468898 1.346845 7 H 4.047779 2.705801 2.139512 3.487807 4.665801 8 H 1.089231 2.133860 3.470185 3.960352 3.392317 9 H 2.129944 1.089875 2.187499 3.497486 3.922168 10 C 3.675347 2.442426 1.344364 2.486404 3.780918 11 C 4.215456 3.779094 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498570 2.186925 1.090610 13 H 2.184059 3.394414 3.963189 3.470119 2.134061 14 H 4.919198 4.221781 2.773989 2.143587 3.452492 15 O 5.187579 4.547980 3.560725 3.371214 4.294399 16 O 5.972307 4.897731 4.115443 4.787993 5.971052 17 S 5.058617 4.187325 3.397994 3.796912 4.823511 18 H 4.874652 4.662373 3.486601 2.137821 2.700311 19 H 4.601823 3.453751 2.143954 2.775685 4.223308 6 7 8 9 10 6 C 0.000000 7 H 4.881975 0.000000 8 H 2.183409 4.768881 0.000000 9 H 3.442383 2.442284 2.492813 0.000000 10 C 4.219960 1.080329 4.573629 2.638835 0.000000 11 C 3.673802 4.022087 5.302396 4.657127 2.941919 12 H 2.130445 5.614928 4.305266 5.012620 4.658099 13 H 1.088451 5.940361 2.457728 4.305750 5.306119 14 H 4.601639 3.725344 6.003037 4.926414 2.703239 15 O 5.078127 4.220307 6.101671 5.074127 3.539117 16 O 6.458011 3.338778 6.727982 4.865500 3.345290 17 S 5.345184 3.421049 5.865991 4.419221 3.075099 18 H 4.042208 5.102790 5.933565 5.612422 4.022662 19 H 4.922619 1.796548 5.561648 3.718752 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635216 0.000000 13 H 4.571695 2.494308 0.000000 14 H 1.080784 3.715993 5.561044 0.000000 15 O 3.106808 4.664015 5.945101 2.945849 0.000000 16 O 4.770713 6.654997 7.446385 4.231796 2.613345 17 S 3.854093 5.445122 6.280471 3.573100 1.409235 18 H 1.080785 2.434126 4.762661 1.799617 3.597422 19 H 2.705871 4.926756 6.005588 2.091993 3.364737 16 17 18 19 16 O 0.000000 17 S 1.409546 0.000000 18 H 5.597751 4.602489 0.000000 19 H 3.211356 3.090960 3.729376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6618698 0.5886487 0.5319983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9754343172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000480 0.000095 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124654511993E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035615 -0.000041194 -0.000059580 2 6 0.000006433 0.000019584 0.000020016 3 6 -0.000132105 0.000044423 0.000138721 4 6 -0.000210067 0.000031136 0.000141329 5 6 -0.000193293 -0.000046168 0.000070849 6 6 -0.000064902 -0.000065573 -0.000014324 7 1 -0.000011754 0.000010871 0.000022948 8 1 0.000015687 -0.000000799 -0.000009750 9 1 0.000007136 0.000006363 -0.000000113 10 6 -0.000191712 0.000102466 0.000250069 11 6 -0.000310449 0.000058054 0.000208626 12 1 -0.000022721 -0.000008662 0.000008766 13 1 -0.000002541 -0.000009736 -0.000004291 14 1 -0.000030086 0.000008744 0.000021624 15 8 0.000626067 0.000100960 -0.000188019 16 8 -0.000162018 -0.000286820 -0.000129276 17 16 0.000697953 0.000065170 -0.000523854 18 1 -0.000031498 0.000001567 0.000019314 19 1 -0.000025745 0.000009615 0.000026947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697953 RMS 0.000175330 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014906041 at pt 143 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.34910 # 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 -2.734019 -1.182020 -0.527275 2 6 0 -1.620660 -1.545136 0.138320 3 6 0 -0.756776 -0.561811 0.814423 4 6 0 -1.142505 0.869754 0.701387 5 6 0 -2.379730 1.178065 -0.035758 6 6 0 -3.127511 0.219079 -0.614670 7 1 0 0.619963 -2.007947 1.583009 8 1 0 -3.375811 -1.912280 -1.018405 9 1 0 -1.317859 -2.589314 0.214799 10 6 0 0.328839 -0.971481 1.493168 11 6 0 -0.408017 1.864234 1.227861 12 1 0 -2.658438 2.230856 -0.093657 13 1 0 -4.040217 0.449621 -1.161075 14 1 0 0.516451 1.711225 1.766405 15 8 0 1.864456 1.235227 -0.839774 16 8 0 3.219085 -0.909833 -0.209657 17 16 0 2.214308 -0.129433 -0.816033 18 1 0 -0.671612 2.908587 1.139123 19 1 0 0.983054 -0.309103 2.041169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468665 1.473208 0.000000 4 C 2.872683 2.525346 1.486924 0.000000 5 C 2.436619 2.832369 2.526649 1.472808 0.000000 6 C 1.457928 2.439273 2.876192 2.468934 1.346836 7 H 4.047796 2.705866 2.139496 3.487795 4.665751 8 H 1.089213 2.133861 3.470212 3.960437 3.392345 9 H 2.129944 1.089882 2.187494 3.497523 3.922179 10 C 3.675271 2.442384 1.344278 2.486346 3.780807 11 C 4.215502 3.779075 2.485610 1.343740 2.440331 12 H 3.441143 3.922871 3.498560 2.186950 1.090597 13 H 2.184057 3.394369 3.963152 3.470161 2.134054 14 H 4.919085 4.221587 2.773818 2.143472 3.452523 15 O 5.204490 4.564331 3.582815 3.398611 4.320049 16 O 5.967782 4.893652 4.120355 4.797958 5.977984 17 S 5.067273 4.197854 3.416530 3.816953 4.839789 18 H 4.874780 4.662398 3.486595 2.137801 2.700504 19 H 4.601687 3.453684 2.143775 2.775377 4.222985 6 7 8 9 10 6 C 0.000000 7 H 4.881905 0.000000 8 H 2.183426 4.768932 0.000000 9 H 3.442373 2.442364 2.492856 0.000000 10 C 4.219806 1.080317 4.573568 2.638792 0.000000 11 C 3.673840 4.022021 5.302412 4.657059 2.941874 12 H 2.130430 5.614853 4.305272 5.012618 4.657983 13 H 1.088458 5.940279 2.457716 4.305739 5.305957 14 H 4.601573 3.725129 6.002888 4.926135 2.703103 15 O 5.099310 4.235187 6.115481 5.085898 3.559536 16 O 6.458929 3.342894 6.719496 4.856406 3.355136 17 S 5.356961 3.438917 5.871024 4.426039 3.097813 18 H 4.042361 5.102696 5.933665 5.612390 4.022584 19 H 4.922316 1.796612 5.561552 3.718761 1.080299 11 12 13 14 15 11 C 0.000000 12 H 2.635378 0.000000 13 H 4.571764 2.494292 0.000000 14 H 1.080779 3.716150 5.561026 0.000000 15 O 3.136064 4.690900 5.965364 2.972517 0.000000 16 O 4.787251 6.665034 7.446528 4.251940 2.614068 17 S 3.876700 5.462275 6.290742 3.597183 1.408992 18 H 1.080755 2.434450 4.762870 1.799626 3.625991 19 H 2.705539 4.926392 6.005271 2.091635 3.385507 16 17 18 19 16 O 0.000000 17 S 1.409360 0.000000 18 H 5.615787 4.623931 0.000000 19 H 3.229076 3.116388 3.728959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532208 0.5856327 0.5299533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6611190963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 0.000056 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125476750549E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033456 -0.000039337 -0.000053738 2 6 0.000004005 0.000016969 0.000022555 3 6 -0.000125271 0.000037524 0.000134539 4 6 -0.000194639 0.000026295 0.000129762 5 6 -0.000177880 -0.000044966 0.000063387 6 6 -0.000058555 -0.000061678 -0.000014163 7 1 -0.000011931 0.000009750 0.000022542 8 1 0.000014880 -0.000000517 -0.000008739 9 1 0.000006391 0.000005884 0.000000393 10 6 -0.000187916 0.000091925 0.000242850 11 6 -0.000283081 0.000052042 0.000185815 12 1 -0.000020829 -0.000008251 0.000007784 13 1 -0.000002043 -0.000009079 -0.000004070 14 1 -0.000027523 0.000007942 0.000019223 15 8 0.000590615 0.000097274 -0.000161873 16 8 -0.000170061 -0.000260750 -0.000130218 17 16 0.000664210 0.000069146 -0.000498949 18 1 -0.000028497 0.000001516 0.000016747 19 1 -0.000025331 0.000008311 0.000026153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664210 RMS 0.000165484 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016412728 at pt 143 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.61843 # 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 -2.732785 -1.183719 -0.529479 2 6 0 -1.620614 -1.544759 0.139191 3 6 0 -0.761817 -0.560126 0.819906 4 6 0 -1.150226 0.870718 0.706502 5 6 0 -2.386631 1.176611 -0.033106 6 6 0 -3.130132 0.216403 -0.615477 7 1 0 0.614374 -2.003896 1.593858 8 1 0 -3.370776 -1.914916 -1.024114 9 1 0 -1.314987 -2.588181 0.214836 10 6 0 0.321320 -0.968030 1.503495 11 6 0 -0.419103 1.866444 1.235204 12 1 0 -2.668344 2.228652 -0.089855 13 1 0 -4.042181 0.445176 -1.163731 14 1 0 0.504474 1.714989 1.775702 15 8 0 1.881979 1.238872 -0.844531 16 8 0 3.215835 -0.919418 -0.212450 17 16 0 2.223464 -0.127726 -0.824184 18 1 0 -0.684951 2.910236 1.146952 19 1 0 0.972565 -0.304323 2.053413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872778 2.525398 1.486955 0.000000 5 C 2.436671 2.832371 2.526640 1.472851 0.000000 6 C 1.457952 2.439234 2.876150 2.468964 1.346829 7 H 4.047804 2.705925 2.139479 3.487780 4.665690 8 H 1.089195 2.133861 3.470235 3.960509 3.392371 9 H 2.129945 1.089889 2.187490 3.497551 3.922187 10 C 3.675196 2.442345 1.344197 2.486290 3.780692 11 C 4.215534 3.779044 2.485592 1.343703 2.440419 12 H 3.441177 3.922860 3.498542 2.186973 1.090584 13 H 2.184055 3.394325 3.963110 3.470197 2.134047 14 H 4.918964 4.221388 2.773659 2.143365 3.452553 15 O 5.221518 4.580880 3.605052 3.425713 4.345494 16 O 5.962922 4.889370 4.125114 4.807447 5.984407 17 S 5.076059 4.208682 3.435389 3.836883 4.855932 18 H 4.874886 4.662406 3.486586 2.137782 2.700687 19 H 4.601552 3.453621 2.143608 2.775091 4.222668 6 7 8 9 10 6 C 0.000000 7 H 4.881824 0.000000 8 H 2.183441 4.768974 0.000000 9 H 3.442363 2.442442 2.492900 0.000000 10 C 4.219650 1.080307 4.573508 2.638756 0.000000 11 C 3.673871 4.021969 5.302412 4.656978 2.941844 12 H 2.130416 5.614765 4.305277 5.012613 4.657857 13 H 1.088464 5.940181 2.457705 4.305728 5.305789 14 H 4.601505 3.724949 6.002728 4.925851 2.703004 15 O 5.120465 4.250659 6.129442 5.097958 3.580405 16 O 6.459398 3.347603 6.710683 4.847235 3.365271 17 S 5.368703 3.457760 5.876184 4.433286 3.121274 18 H 4.042499 5.102613 5.933741 5.612342 4.022519 19 H 4.922017 1.796674 5.561456 3.718772 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635538 0.000000 13 H 4.571826 2.494279 0.000000 14 H 1.080773 3.716305 5.561004 0.000000 15 O 3.164509 4.717482 5.985609 2.998304 0.000000 16 O 4.803072 6.674499 7.446198 4.271338 2.614749 17 S 3.898840 5.479191 6.300938 3.620764 1.408764 18 H 1.080725 2.434768 4.763064 1.799632 3.653573 19 H 2.705261 4.926031 6.004952 2.091376 3.406840 16 17 18 19 16 O 0.000000 17 S 1.409182 0.000000 18 H 5.632971 4.644725 0.000000 19 H 3.247266 3.142689 3.728596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446026 0.5826564 0.5279268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3505983293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126249735814E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031484 -0.000037728 -0.000048506 2 6 0.000001680 0.000014434 0.000024862 3 6 -0.000118920 0.000030909 0.000131028 4 6 -0.000180317 0.000021684 0.000118960 5 6 -0.000163714 -0.000043824 0.000056698 6 6 -0.000052815 -0.000058145 -0.000013979 7 1 -0.000012202 0.000008683 0.000022256 8 1 0.000014146 -0.000000268 -0.000007840 9 1 0.000005699 0.000005412 0.000000847 10 6 -0.000185266 0.000082104 0.000236741 11 6 -0.000257293 0.000046629 0.000164398 12 1 -0.000019095 -0.000007850 0.000006914 13 1 -0.000001610 -0.000008474 -0.000003858 14 1 -0.000025075 0.000007210 0.000016988 15 8 0.000558029 0.000093781 -0.000138098 16 8 -0.000177564 -0.000236362 -0.000131858 17 16 0.000633550 0.000073226 -0.000475322 18 1 -0.000025677 0.000001494 0.000014355 19 1 -0.000025038 0.000007085 0.000025413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633550 RMS 0.000156570 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018061670 at pt 191 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 8.88776 # 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 -2.731569 -1.185443 -0.531604 2 6 0 -1.620662 -1.544469 0.140213 3 6 0 -0.766952 -0.558586 0.825545 4 6 0 -1.157799 0.871570 0.711487 5 6 0 -2.393362 1.175106 -0.030573 6 6 0 -3.132659 0.213714 -0.616315 7 1 0 0.608325 -2.000101 1.605248 8 1 0 -3.365780 -1.917536 -1.029724 9 1 0 -1.312292 -2.587146 0.215100 10 6 0 0.313492 -0.964809 1.514231 11 6 0 -0.429790 1.868534 1.242064 12 1 0 -2.677987 2.226406 -0.086256 13 1 0 -4.044029 0.440759 -1.166426 14 1 0 0.492926 1.718604 1.784441 15 8 0 1.899533 1.242678 -0.848837 16 8 0 3.212224 -0.928927 -0.215403 17 16 0 2.232663 -0.125816 -0.832487 18 1 0 -0.697691 2.911790 1.154028 19 1 0 0.961682 -0.299833 2.066212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468709 1.473250 0.000000 4 C 2.872861 2.525439 1.486982 0.000000 5 C 2.436722 2.832371 2.526625 1.472889 0.000000 6 C 1.457974 2.439196 2.876104 2.468989 1.346822 7 H 4.047802 2.705977 2.139460 3.487763 4.665616 8 H 1.089177 2.133863 3.470256 3.960569 3.392394 9 H 2.129949 1.089896 2.187486 3.497568 3.922194 10 C 3.675121 2.442310 1.344122 2.486237 3.780570 11 C 4.215550 3.779000 2.485574 1.343669 2.440504 12 H 3.441210 3.922847 3.498517 2.186996 1.090570 13 H 2.184052 3.394281 3.963063 3.470228 2.134041 14 H 4.918834 4.221183 2.773512 2.143266 3.452582 15 O 5.238656 4.597627 3.627430 3.452478 4.370705 16 O 5.957723 4.884889 4.129718 4.816431 5.990301 17 S 5.084972 4.219814 3.454570 3.856664 4.871916 18 H 4.874971 4.662397 3.486575 2.137765 2.700860 19 H 4.601419 3.453562 2.143451 2.774827 4.222354 6 7 8 9 10 6 C 0.000000 7 H 4.881729 0.000000 8 H 2.183455 4.769005 0.000000 9 H 3.442353 2.442520 2.492945 0.000000 10 C 4.219489 1.080297 4.573449 2.638729 0.000000 11 C 3.673894 4.021930 5.302394 4.656882 2.941831 12 H 2.130404 5.614659 4.305281 5.012606 4.657720 13 H 1.088470 5.940065 2.457695 4.305717 5.305612 14 H 4.601433 3.724808 6.002554 4.925558 2.702945 15 O 5.141574 4.266774 6.143548 5.110316 3.601751 16 O 6.459404 3.352979 6.701537 4.838003 3.375732 17 S 5.380398 3.477638 5.881473 4.440978 3.145506 18 H 4.042623 5.102544 5.933790 5.612274 4.022469 19 H 4.921718 1.796736 5.561359 3.718787 1.080290 11 12 13 14 15 11 C 0.000000 12 H 2.635697 0.000000 13 H 4.571880 2.494268 0.000000 14 H 1.080767 3.716458 5.560977 0.000000 15 O 3.192069 4.743727 6.005819 3.023111 0.000000 16 O 4.818118 6.683367 7.445380 4.289916 2.615390 17 S 3.920439 5.495843 6.311052 3.643745 1.408552 18 H 1.080696 2.435083 4.763242 1.799634 3.680078 19 H 2.705038 4.925667 6.004629 2.091224 3.428762 16 17 18 19 16 O 0.000000 17 S 1.409014 0.000000 18 H 5.649238 4.664790 0.000000 19 H 3.265955 3.169878 3.728287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6360185 0.5797225 0.5259212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0440690732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126978247511E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029682 -0.000036344 -0.000043785 2 6 -0.000000493 0.000012007 0.000026916 3 6 -0.000112923 0.000024665 0.000128023 4 6 -0.000167037 0.000017351 0.000108930 5 6 -0.000150739 -0.000042733 0.000050713 6 6 -0.000047668 -0.000054980 -0.000013742 7 1 -0.000012526 0.000007691 0.000022035 8 1 0.000013473 -0.000000053 -0.000007032 9 1 0.000005065 0.000004955 0.000001248 10 6 -0.000183438 0.000073081 0.000231283 11 6 -0.000233174 0.000041761 0.000144415 12 1 -0.000017513 -0.000007462 0.000006143 13 1 -0.000001238 -0.000007922 -0.000003655 14 1 -0.000022758 0.000006548 0.000014926 15 8 0.000528283 0.000090400 -0.000116676 16 8 -0.000184475 -0.000213626 -0.000134066 17 16 0.000605358 0.000077235 -0.000452515 18 1 -0.000023048 0.000001480 0.000012142 19 1 -0.000024832 0.000005947 0.000024697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605358 RMS 0.000148487 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019835897 at pt 191 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.15708 # 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 -2.730374 -1.187195 -0.533651 2 6 0 -1.620807 -1.544274 0.141383 3 6 0 -0.772182 -0.557199 0.831339 4 6 0 -1.165205 0.872307 0.716328 5 6 0 -2.399912 1.173550 -0.028158 6 6 0 -3.135090 0.211011 -0.617180 7 1 0 0.601792 -1.996579 1.617201 8 1 0 -3.360827 -1.920140 -1.035235 9 1 0 -1.309782 -2.586217 0.215590 10 6 0 0.305340 -0.961829 1.525381 11 6 0 -0.440041 1.870501 1.248407 12 1 0 -2.687358 2.224120 -0.082855 13 1 0 -4.045761 0.436372 -1.169147 14 1 0 0.481854 1.722064 1.792576 15 8 0 1.917109 1.246648 -0.852690 16 8 0 3.208247 -0.938351 -0.218533 17 16 0 2.241893 -0.123694 -0.840919 18 1 0 -0.709784 2.913249 1.160313 19 1 0 0.950395 -0.295645 2.079568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468726 1.473269 0.000000 4 C 2.872934 2.525470 1.487004 0.000000 5 C 2.436770 2.832370 2.526605 1.472925 0.000000 6 C 1.457996 2.439159 2.876054 2.469008 1.346816 7 H 4.047790 2.706024 2.139439 3.487744 4.665529 8 H 1.089159 2.133864 3.470272 3.960617 3.392415 9 H 2.129954 1.089903 2.187481 3.497574 3.922199 10 C 3.675046 2.442281 1.344051 2.486187 3.780439 11 C 4.215550 3.778942 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498483 2.187017 1.090557 13 H 2.184049 3.394238 3.963010 3.470253 2.134035 14 H 4.918692 4.220970 2.773378 2.143175 3.452610 15 O 5.255900 4.614572 3.649946 3.478880 4.395665 16 O 5.952179 4.880209 4.134165 4.824886 5.995649 17 S 5.094005 4.231242 3.474049 3.876254 4.887716 18 H 4.875032 4.662369 3.486563 2.137750 2.701027 19 H 4.601286 3.453507 2.143305 2.774581 4.222038 6 7 8 9 10 6 C 0.000000 7 H 4.881618 0.000000 8 H 2.183468 4.769026 0.000000 9 H 3.442345 2.442602 2.492991 0.000000 10 C 4.219322 1.080288 4.573390 2.638713 0.000000 11 C 3.673909 4.021907 5.302355 4.656769 2.941837 12 H 2.130393 5.614535 4.305286 5.012597 4.657568 13 H 1.088475 5.939928 2.457686 4.305708 5.305425 14 H 4.601357 3.724708 6.002363 4.925254 2.702931 15 O 5.162628 4.283567 6.157799 5.122978 3.623588 16 O 6.458937 3.359073 6.692058 4.828717 3.386539 17 S 5.392034 3.498568 5.886888 4.449114 3.170501 18 H 4.042731 5.102488 5.933810 5.612185 4.022435 19 H 4.921416 1.796798 5.561260 3.718808 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635856 0.000000 13 H 4.571927 2.494260 0.000000 14 H 1.080760 3.716611 5.560944 0.000000 15 O 3.218689 4.769613 6.025987 3.046869 0.000000 16 O 4.832346 6.691620 7.444069 4.307619 2.615992 17 S 3.941430 5.512205 6.321076 3.666041 1.408354 18 H 1.080669 2.435397 4.763407 1.799632 3.705443 19 H 2.704872 4.925295 6.004296 2.091184 3.451281 16 17 18 19 16 O 0.000000 17 S 1.408854 0.000000 18 H 5.664539 4.684053 0.000000 19 H 3.285153 3.197932 3.728032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274766 0.5768344 0.5239389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7417691780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000466 0.000056 0.000387 Rot= 1.000000 0.000020 0.000058 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127666600238E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028035 -0.000035168 -0.000039485 2 6 -0.000002462 0.000009712 0.000028713 3 6 -0.000107154 0.000018858 0.000125346 4 6 -0.000154715 0.000013357 0.000099645 5 6 -0.000138879 -0.000041688 0.000045365 6 6 -0.000043088 -0.000052159 -0.000013436 7 1 -0.000012869 0.000006794 0.000021826 8 1 0.000012854 0.000000126 -0.000006303 9 1 0.000004489 0.000004517 0.000001599 10 6 -0.000182069 0.000064923 0.000226033 11 6 -0.000210793 0.000037384 0.000125894 12 1 -0.000016074 -0.000007091 0.000005462 13 1 -0.000000926 -0.000007425 -0.000003455 14 1 -0.000020586 0.000005950 0.000013031 15 8 0.000501291 0.000087022 -0.000097533 16 8 -0.000190736 -0.000192492 -0.000136708 17 16 0.000578973 0.000081025 -0.000430069 18 1 -0.000020615 0.000001453 0.000010112 19 1 -0.000024676 0.000004902 0.000023962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578973 RMS 0.000141112 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021719257 at pt 191 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.42640 # 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 -2.729202 -1.188977 -0.535615 2 6 0 -1.621049 -1.544178 0.142700 3 6 0 -0.777500 -0.555969 0.837278 4 6 0 -1.172432 0.872928 0.721013 5 6 0 -2.406277 1.171942 -0.025863 6 6 0 -3.137426 0.208294 -0.618064 7 1 0 0.594767 -1.993337 1.629715 8 1 0 -3.355922 -1.922733 -1.040640 9 1 0 -1.307456 -2.585400 0.216302 10 6 0 0.296868 -0.959097 1.536934 11 6 0 -0.449832 1.872344 1.254213 12 1 0 -2.696449 2.221795 -0.079648 13 1 0 -4.047386 0.432014 -1.171879 14 1 0 0.471289 1.725367 1.800072 15 8 0 1.934708 1.250785 -0.856097 16 8 0 3.203900 -0.947682 -0.221858 17 16 0 2.251136 -0.121357 -0.849449 18 1 0 -0.721202 2.914614 1.165788 19 1 0 0.938710 -0.291763 2.093459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468740 1.473286 0.000000 4 C 2.872995 2.525491 1.487022 0.000000 5 C 2.436815 2.832367 2.526579 1.472959 0.000000 6 C 1.458016 2.439123 2.875999 2.469022 1.346811 7 H 4.047767 2.706067 2.139416 3.487722 4.665425 8 H 1.089140 2.133866 3.470286 3.960653 3.392435 9 H 2.129962 1.089909 2.187477 3.497570 3.922203 10 C 3.674970 2.442256 1.343986 2.486138 3.780298 11 C 4.215531 3.778867 2.485539 1.343610 2.440663 12 H 3.441271 3.922815 3.498441 2.187037 1.090543 13 H 2.184045 3.394195 3.962950 3.470274 2.134030 14 H 4.918535 4.220745 2.773255 2.143091 3.452637 15 O 5.273254 4.631719 3.672595 3.504907 4.420368 16 O 5.946290 4.875330 4.138448 4.832795 6.000442 17 S 5.103143 4.242947 3.493790 3.895609 4.903306 18 H 4.875069 4.662323 3.486550 2.137736 2.701187 19 H 4.601152 3.453458 2.143169 2.774352 4.221717 6 7 8 9 10 6 C 0.000000 7 H 4.881491 0.000000 8 H 2.183480 4.769038 0.000000 9 H 3.442337 2.442688 2.493040 0.000000 10 C 4.219146 1.080280 4.573332 2.638709 0.000000 11 C 3.673915 4.021900 5.302294 4.656636 2.941862 12 H 2.130385 5.614389 4.305290 5.012586 4.657398 13 H 1.088479 5.939767 2.457678 4.305700 5.305224 14 H 4.601274 3.724651 6.002152 4.924934 2.702963 15 O 5.183628 4.301049 6.172199 5.135950 3.645914 16 O 6.457993 3.365901 6.682245 4.819382 3.397692 17 S 5.403592 3.520528 5.892420 4.457680 3.196215 18 H 4.042825 5.102448 5.933801 5.612073 4.022418 19 H 4.921108 1.796861 5.561160 3.718837 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636018 0.000000 13 H 4.571965 2.494256 0.000000 14 H 1.080753 3.716766 5.560906 0.000000 15 O 3.244345 4.795138 6.046119 3.069537 0.000000 16 O 4.845729 6.699248 7.442261 4.324414 2.616556 17 S 3.961750 5.528250 6.330999 3.687575 1.408171 18 H 1.080641 2.435715 4.763558 1.799627 3.729638 19 H 2.704763 4.924911 6.003951 2.091261 3.474384 16 17 18 19 16 O 0.000000 17 S 1.408702 0.000000 18 H 5.678848 4.702456 0.000000 19 H 3.304846 3.226795 3.727832 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6189893 0.5739955 0.5219818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4439568902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128318523316E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026519 -0.000034177 -0.000035519 2 6 -0.000004188 0.000007572 0.000030244 3 6 -0.000101512 0.000013567 0.000122803 4 6 -0.000143259 0.000009748 0.000091070 5 6 -0.000128060 -0.000040679 0.000040581 6 6 -0.000039034 -0.000049669 -0.000013045 7 1 -0.000013194 0.000006005 0.000021581 8 1 0.000012275 0.000000269 -0.000005635 9 1 0.000003972 0.000004105 0.000001902 10 6 -0.000180778 0.000057668 0.000220584 11 6 -0.000190174 0.000033443 0.000108827 12 1 -0.000014767 -0.000006738 0.000004859 13 1 -0.000000672 -0.000006980 -0.000003257 14 1 -0.000018570 0.000005411 0.000011300 15 8 0.000476912 0.000083510 -0.000080534 16 8 -0.000196297 -0.000172870 -0.000139666 17 16 0.000553735 0.000084458 -0.000407530 18 1 -0.000018381 0.000001398 0.000008264 19 1 -0.000024526 0.000003957 0.000023171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553735 RMS 0.000134310 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023699822 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.69573 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728054 -1.190794 -0.537493 2 6 0 -1.621386 -1.544183 0.144160 3 6 0 -0.782898 -0.554895 0.843348 4 6 0 -1.179472 0.873435 0.725534 5 6 0 -2.412457 1.170282 -0.023684 6 6 0 -3.139672 0.205560 -0.618961 7 1 0 0.587261 -1.990369 1.642763 8 1 0 -3.351070 -1.925319 -1.045932 9 1 0 -1.305311 -2.584698 0.217232 10 6 0 0.288090 -0.956605 1.548860 11 6 0 -0.459149 1.874067 1.259470 12 1 0 -2.705263 2.219431 -0.076631 13 1 0 -4.048911 0.427681 -1.174607 14 1 0 0.461249 1.728516 1.806913 15 8 0 1.952342 1.255088 -0.859068 16 8 0 3.199181 -0.956919 -0.225397 17 16 0 2.260369 -0.118806 -0.858039 18 1 0 -0.731933 2.915889 1.170449 19 1 0 0.926645 -0.288177 2.107843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468749 1.473301 0.000000 4 C 2.873045 2.525502 1.487036 0.000000 5 C 2.436859 2.832365 2.526547 1.472989 0.000000 6 C 1.458036 2.439087 2.875939 2.469030 1.346806 7 H 4.047734 2.706107 2.139389 3.487697 4.665305 8 H 1.089122 2.133868 3.470295 3.960676 3.392452 9 H 2.129972 1.089915 2.187473 3.497555 3.922205 10 C 3.674893 2.442238 1.343925 2.486092 3.780145 11 C 4.215492 3.778775 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498390 2.187056 1.090529 13 H 2.184041 3.394153 3.962883 3.470290 2.134025 14 H 4.918360 4.220507 2.773143 2.143014 3.452665 15 O 5.290733 4.649077 3.695376 3.530564 4.444832 16 O 5.940053 4.870249 4.142559 4.840152 6.004678 17 S 5.112365 4.254894 3.513740 3.914684 4.918658 18 H 4.875080 4.662257 3.486536 2.137723 2.701344 19 H 4.601016 3.453413 2.143041 2.774139 4.221388 6 7 8 9 10 6 C 0.000000 7 H 4.881345 0.000000 8 H 2.183492 4.769042 0.000000 9 H 3.442331 2.442784 2.493090 0.000000 10 C 4.218961 1.080273 4.573274 2.638720 0.000000 11 C 3.673911 4.021909 5.302209 4.656483 2.941907 12 H 2.130378 5.614219 4.305295 5.012573 4.657209 13 H 1.088483 5.939582 2.457671 4.305693 5.305007 14 H 4.601184 3.724638 6.001917 4.924595 2.703045 15 O 5.204592 4.319213 6.186768 5.149241 3.668711 16 O 6.456572 3.373450 6.672097 4.809993 3.409170 17 S 5.415055 3.543451 5.898054 4.466644 3.222570 18 H 4.042905 5.102423 5.933761 5.611938 4.022419 19 H 4.920790 1.796925 5.561059 3.718877 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636185 0.000000 13 H 4.571997 2.494255 0.000000 14 H 1.080746 3.716926 5.560861 0.000000 15 O 3.269040 4.820317 6.066235 3.091108 0.000000 16 O 4.858260 6.706251 7.439957 4.340290 2.617083 17 S 3.981351 5.543956 6.340811 3.708288 1.408001 18 H 1.080615 2.436041 4.763697 1.799618 3.752670 19 H 2.704710 4.924509 6.003590 2.091459 3.498040 16 17 18 19 16 O 0.000000 17 S 1.408559 0.000000 18 H 5.692160 4.719958 0.000000 19 H 3.325003 3.256372 3.727684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105730 0.5712088 0.5200513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1508895075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128937076000E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025113 -0.000033343 -0.000031799 2 6 -0.000005648 0.000005601 0.000031491 3 6 -0.000095905 0.000008855 0.000120202 4 6 -0.000132574 0.000006568 0.000083133 5 6 -0.000118190 -0.000039691 0.000036285 6 6 -0.000035473 -0.000047493 -0.000012549 7 1 -0.000013462 0.000005335 0.000021256 8 1 0.000011725 0.000000375 -0.000005012 9 1 0.000003513 0.000003722 0.000002162 10 6 -0.000179183 0.000051336 0.000214567 11 6 -0.000171316 0.000029895 0.000093195 12 1 -0.000013580 -0.000006407 0.000004321 13 1 -0.000000467 -0.000006588 -0.000003056 14 1 -0.000016716 0.000004926 0.000009722 15 8 0.000454942 0.000079756 -0.000065494 16 8 -0.000201102 -0.000154664 -0.000142820 17 16 0.000529012 0.000087395 -0.000384498 18 1 -0.000016346 0.000001305 0.000006597 19 1 -0.000024340 0.000003117 0.000022297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529012 RMS 0.000127938 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025768243 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.96505 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726932 -1.192650 -0.539279 2 6 0 -1.621809 -1.544291 0.145758 3 6 0 -0.788363 -0.553971 0.849529 4 6 0 -1.186321 0.873833 0.729882 5 6 0 -2.418456 1.168569 -0.021620 6 6 0 -3.141834 0.202802 -0.619862 7 1 0 0.579307 -1.987661 1.656296 8 1 0 -3.346275 -1.927909 -1.051095 9 1 0 -1.303334 -2.584112 0.218374 10 6 0 0.279033 -0.954341 1.561113 11 6 0 -0.467994 1.875674 1.264177 12 1 0 -2.713810 2.217028 -0.073800 13 1 0 -4.050350 0.423362 -1.177317 14 1 0 0.451737 1.731519 1.813093 15 8 0 1.970037 1.259558 -0.861620 16 8 0 3.194090 -0.966069 -0.229170 17 16 0 2.269566 -0.116046 -0.866645 18 1 0 -0.741986 2.917080 1.174308 19 1 0 0.914237 -0.284866 2.122654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468754 1.473316 0.000000 4 C 2.873083 2.525505 1.487048 0.000000 5 C 2.436901 2.832362 2.526510 1.473018 0.000000 6 C 1.458055 2.439053 2.875872 2.469033 1.346802 7 H 4.047692 2.706144 2.139360 3.487669 4.665167 8 H 1.089103 2.133870 3.470301 3.960686 3.392468 9 H 2.129985 1.089921 2.187470 3.497530 3.922208 10 C 3.674815 2.442227 1.343868 2.486047 3.779979 11 C 4.215432 3.778665 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498330 2.187075 1.090514 13 H 2.184038 3.394111 3.962807 3.470301 2.134021 14 H 4.918166 4.220252 2.773043 2.142943 3.452694 15 O 5.308366 4.666662 3.718292 3.555877 4.469089 16 O 5.933465 4.864956 4.146486 4.846960 6.008363 17 S 5.121644 4.267042 3.533832 3.933435 4.933747 18 H 4.875067 4.662171 3.486521 2.137711 2.701497 19 H 4.600877 3.453375 2.142921 2.773940 4.221047 6 7 8 9 10 6 C 0.000000 7 H 4.881180 0.000000 8 H 2.183503 4.769039 0.000000 9 H 3.442326 2.442890 2.493143 0.000000 10 C 4.218763 1.080267 4.573218 2.638747 0.000000 11 C 3.673898 4.021935 5.302096 4.656306 2.941973 12 H 2.130374 5.614023 4.305301 5.012559 4.656997 13 H 1.088486 5.939370 2.457667 4.305688 5.304773 14 H 4.601087 3.724669 6.001656 4.924233 2.703176 15 O 5.225553 4.338025 6.201533 5.162861 3.691948 16 O 6.454675 3.381674 6.661611 4.800539 3.420937 17 S 5.426400 3.567233 5.903773 4.475961 3.249457 18 H 4.042972 5.102413 5.933688 5.611777 4.022437 19 H 4.920460 1.796992 5.560956 3.718929 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636360 0.000000 13 H 4.572021 2.494259 0.000000 14 H 1.080738 3.717092 5.560811 0.000000 15 O 3.292811 4.845186 6.086374 3.111603 0.000000 16 O 4.869953 6.712639 7.437163 4.355263 2.617577 17 S 4.000198 5.559305 6.350497 3.728135 1.407845 18 H 1.080590 2.436377 4.763826 1.799605 3.774580 19 H 2.704714 4.924084 6.003209 2.091780 3.522194 16 17 18 19 16 O 0.000000 17 S 1.408424 0.000000 18 H 5.704497 4.736538 0.000000 19 H 3.345570 3.286537 3.727586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6022468 0.5684775 0.5181481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8628065707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129524618199E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023781 -0.000032642 -0.000028254 2 6 -0.000006813 0.000003809 0.000032453 3 6 -0.000090275 0.000004770 0.000117346 4 6 -0.000122575 0.000003839 0.000075770 5 6 -0.000109177 -0.000038720 0.000032405 6 6 -0.000032359 -0.000045599 -0.000011937 7 1 -0.000013641 0.000004786 0.000020819 8 1 0.000011192 0.000000443 -0.000004422 9 1 0.000003109 0.000003371 0.000002380 10 6 -0.000176936 0.000045914 0.000207701 11 6 -0.000154174 0.000026703 0.000078941 12 1 -0.000012502 -0.000006098 0.000003836 13 1 -0.000000309 -0.000006245 -0.000002850 14 1 -0.000015025 0.000004492 0.000008289 15 8 0.000435149 0.000075613 -0.000052186 16 8 -0.000205126 -0.000137733 -0.000146079 17 16 0.000504265 0.000089734 -0.000360639 18 1 -0.000014508 0.000001173 0.000005108 19 1 -0.000024076 0.000002387 0.000021320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504265 RMS 0.000121865 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027931786 at pt 143 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 10.23437 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725837 -1.194555 -0.540964 2 6 0 -1.622310 -1.544499 0.147488 3 6 0 -0.793879 -0.553187 0.855797 4 6 0 -1.192981 0.874129 0.734051 5 6 0 -2.424286 1.166802 -0.019669 6 6 0 -3.143922 0.200012 -0.620758 7 1 0 0.570953 -1.985188 1.670248 8 1 0 -3.341540 -1.930515 -1.056112 9 1 0 -1.301509 -2.583638 0.219720 10 6 0 0.269736 -0.952280 1.573633 11 6 0 -0.476380 1.877176 1.268343 12 1 0 -2.722105 2.214581 -0.071149 13 1 0 -4.051718 0.419041 -1.179991 14 1 0 0.442741 1.734389 1.818622 15 8 0 1.987832 1.264192 -0.863768 16 8 0 3.188622 -0.975141 -0.233198 17 16 0 2.278696 -0.113084 -0.875221 18 1 0 -0.751390 2.918195 1.177391 19 1 0 0.901532 -0.281801 2.137812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468755 1.473329 0.000000 4 C 2.873110 2.525498 1.487056 0.000000 5 C 2.436942 2.832359 2.526465 1.473045 0.000000 6 C 1.458074 2.439021 2.875800 2.469030 1.346799 7 H 4.047640 2.706180 2.139329 3.487639 4.665010 8 H 1.089085 2.133873 3.470303 3.960684 3.392483 9 H 2.130000 1.089927 2.187467 3.497494 3.922210 10 C 3.674735 2.442223 1.343816 2.486003 3.779797 11 C 4.215350 3.778535 2.485491 1.343536 2.440890 12 H 3.441358 3.922758 3.498260 2.187093 1.090499 13 H 2.184035 3.394070 3.962723 3.470308 2.134017 14 H 4.917951 4.219980 2.772953 2.142879 3.452725 15 O 5.326191 4.684497 3.741349 3.580886 4.493192 16 O 5.926523 4.859440 4.150213 4.853227 6.011509 17 S 5.130950 4.279338 3.553988 3.951821 4.948547 18 H 4.875028 4.662064 3.486506 2.137700 2.701650 19 H 4.600735 3.453342 2.142810 2.773753 4.220691 6 7 8 9 10 6 C 0.000000 7 H 4.880995 0.000000 8 H 2.183514 4.769029 0.000000 9 H 3.442324 2.443009 2.493199 0.000000 10 C 4.218553 1.080262 4.573163 2.638792 0.000000 11 C 3.673875 4.021976 5.301957 4.656104 2.942059 12 H 2.130373 5.613801 4.305308 5.012544 4.656761 13 H 1.088489 5.939131 2.457664 4.305684 5.304520 14 H 4.600982 3.724743 6.001367 4.923845 2.703357 15 O 5.246564 4.357437 6.216539 5.176824 3.715578 16 O 6.452309 3.390500 6.650785 4.791000 3.432937 17 S 5.437607 3.591737 5.909554 4.485577 3.276745 18 H 4.043027 5.102418 5.933583 5.611589 4.022472 19 H 4.920117 1.797061 5.560852 3.718995 1.080281 11 12 13 14 15 11 C 0.000000 12 H 2.636544 0.000000 13 H 4.572039 2.494267 0.000000 14 H 1.080730 3.717266 5.560754 0.000000 15 O 3.315718 4.869804 6.106590 3.131071 0.000000 16 O 4.880838 6.718428 7.433887 4.369368 2.618039 17 S 4.018264 5.574278 6.360046 3.747089 1.407702 18 H 1.080566 2.436728 4.763947 1.799589 3.795444 19 H 2.704773 4.923634 6.002806 2.092222 3.546777 16 17 18 19 16 O 0.000000 17 S 1.408297 0.000000 18 H 5.715901 4.752188 0.000000 19 H 3.366481 3.317140 3.727537 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5940319 0.5658042 0.5162722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5799240338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130082847668E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022495 -0.000032050 -0.000024825 2 6 -0.000007674 0.000002202 0.000033123 3 6 -0.000084578 0.000001344 0.000114075 4 6 -0.000113178 0.000001574 0.000068893 5 6 -0.000100933 -0.000037751 0.000028869 6 6 -0.000029654 -0.000043960 -0.000011199 7 1 -0.000013702 0.000004355 0.000020248 8 1 0.000010664 0.000000474 -0.000003854 9 1 0.000002758 0.000003055 0.000002559 10 6 -0.000173745 0.000041369 0.000199795 11 6 -0.000138680 0.000023846 0.000066007 12 1 -0.000011520 -0.000005813 0.000003394 13 1 -0.000000194 -0.000005948 -0.000002634 14 1 -0.000013494 0.000004106 0.000006987 15 8 0.000417278 0.000070945 -0.000040360 16 8 -0.000208345 -0.000121933 -0.000149351 17 16 0.000479063 0.000091412 -0.000335750 18 1 -0.000012861 0.000001003 0.000003790 19 1 -0.000023697 0.000001770 0.000020232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479063 RMS 0.000115981 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030205432 at pt 143 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.50370 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724769 -1.196515 -0.542540 2 6 0 -1.622877 -1.544805 0.149345 3 6 0 -0.799427 -0.552529 0.862122 4 6 0 -1.199458 0.874332 0.738035 5 6 0 -2.429958 1.164977 -0.017828 6 6 0 -3.145947 0.197180 -0.621639 7 1 0 0.562263 -1.982916 1.684541 8 1 0 -3.336871 -1.933155 -1.060959 9 1 0 -1.299817 -2.583272 0.221265 10 6 0 0.260248 -0.950392 1.586349 11 6 0 -0.484331 1.878585 1.271982 12 1 0 -2.730172 2.212088 -0.068677 13 1 0 -4.053034 0.414699 -1.182614 14 1 0 0.434238 1.737147 1.823513 15 8 0 2.005779 1.268991 -0.865523 16 8 0 3.182773 -0.984154 -0.237505 17 16 0 2.287726 -0.109932 -0.883717 18 1 0 -0.760186 2.919242 1.179732 19 1 0 0.888587 -0.278939 2.153222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468752 1.473340 0.000000 4 C 2.873126 2.525483 1.487063 0.000000 5 C 2.436982 2.832357 2.526415 1.473070 0.000000 6 C 1.458092 2.438989 2.875720 2.469021 1.346795 7 H 4.047579 2.706216 2.139294 3.487607 4.664834 8 H 1.089066 2.133876 3.470301 3.960669 3.392497 9 H 2.130018 1.089933 2.187465 3.497449 3.922213 10 C 3.674652 2.442226 1.343767 2.485959 3.779600 11 C 4.215245 3.778386 2.485475 1.343514 2.440965 12 H 3.441388 3.922739 3.498181 2.187112 1.090484 13 H 2.184032 3.394029 3.962630 3.470310 2.134014 14 H 4.917713 4.219688 2.772872 2.142820 3.452758 15 O 5.344261 4.702610 3.764555 3.605648 4.517208 16 O 5.919223 4.853685 4.153721 4.858971 6.014131 17 S 5.140250 4.291723 3.574124 3.969800 4.963033 18 H 4.874963 4.661936 3.486490 2.137689 2.701803 19 H 4.600589 3.453316 2.142705 2.773576 4.220320 6 7 8 9 10 6 C 0.000000 7 H 4.880789 0.000000 8 H 2.183525 4.769014 0.000000 9 H 3.442324 2.443143 2.493259 0.000000 10 C 4.218328 1.080260 4.573109 2.638855 0.000000 11 C 3.673843 4.022033 5.301788 4.655877 2.942165 12 H 2.130373 5.613551 4.305316 5.012530 4.656500 13 H 1.088492 5.938863 2.457663 4.305683 5.304246 14 H 4.600868 3.724858 6.001046 4.923430 2.703587 15 O 5.267688 4.377381 6.231841 5.191147 3.739548 16 O 6.449481 3.399832 6.639612 4.781346 3.445104 17 S 5.448651 3.616799 5.915374 4.495427 3.304281 18 H 4.043070 5.102437 5.933444 5.611374 4.022523 19 H 4.919757 1.797133 5.560745 3.719075 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.636739 0.000000 13 H 4.572050 2.494279 0.000000 14 H 1.080722 3.717451 5.560690 0.000000 15 O 3.337841 4.894244 6.126955 3.149575 0.000000 16 O 4.890959 6.723644 7.430137 4.382661 2.618470 17 S 4.035535 5.588861 6.369444 3.765131 1.407571 18 H 1.080543 2.437096 4.764059 1.799570 3.815359 19 H 2.704885 4.923156 6.002379 2.092784 3.571698 16 17 18 19 16 O 0.000000 17 S 1.408177 0.000000 18 H 5.726430 4.766917 0.000000 19 H 3.387653 3.348007 3.727533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5859514 0.5631914 0.5144230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3024404151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130612899665E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021225 -0.000031545 -0.000021468 2 6 -0.000008226 0.000000781 0.000033495 3 6 -0.000078805 -0.000001417 0.000110277 4 6 -0.000104326 -0.000000230 0.000062426 5 6 -0.000093369 -0.000036776 0.000025617 6 6 -0.000027322 -0.000042545 -0.000010332 7 1 -0.000013623 0.000004033 0.000019533 8 1 0.000010132 0.000000468 -0.000003300 9 1 0.000002457 0.000002774 0.000002700 10 6 -0.000169405 0.000037646 0.000190761 11 6 -0.000124740 0.000021309 0.000054314 12 1 -0.000010624 -0.000005551 0.000002987 13 1 -0.000000117 -0.000005693 -0.000002408 14 1 -0.000012119 0.000003767 0.000005808 15 8 0.000401064 0.000065582 -0.000029757 16 8 -0.000210768 -0.000107102 -0.000152562 17 16 0.000453141 0.000092430 -0.000309762 18 1 -0.000011397 0.000000806 0.000002636 19 1 -0.000023178 0.000001264 0.000019034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453141 RMS 0.000110207 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032622569 at pt 286 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.77303 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723731 -1.198543 -0.543992 2 6 0 -1.623494 -1.545205 0.151320 3 6 0 -0.804985 -0.551980 0.868474 4 6 0 -1.205759 0.874452 0.741828 5 6 0 -2.435490 1.163091 -0.016098 6 6 0 -3.147924 0.194291 -0.622494 7 1 0 0.553311 -1.980804 1.699084 8 1 0 -3.332274 -1.935848 -1.065608 9 1 0 -1.298233 -2.583007 0.223003 10 6 0 0.250624 -0.948641 1.599185 11 6 0 -0.491878 1.879915 1.275112 12 1 0 -2.738035 2.209543 -0.066384 13 1 0 -4.054320 0.410312 -1.185166 14 1 0 0.426199 1.739814 1.827787 15 8 0 2.023938 1.273954 -0.866891 16 8 0 3.176538 -0.993131 -0.242118 17 16 0 2.296620 -0.106601 -0.892085 18 1 0 -0.768429 2.920232 1.181371 19 1 0 0.875470 -0.276236 2.168781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468743 1.473351 0.000000 4 C 2.873131 2.525459 1.487068 0.000000 5 C 2.437021 2.832356 2.526359 1.473093 0.000000 6 C 1.458111 2.438959 2.875634 2.469007 1.346793 7 H 4.047509 2.706252 2.139256 3.487572 4.664639 8 H 1.089048 2.133880 3.470296 3.960641 3.392509 9 H 2.130040 1.089939 2.187464 3.497393 3.922216 10 C 3.674568 2.442236 1.343721 2.485917 3.779387 11 C 4.215117 3.778216 2.485459 1.343493 2.441042 12 H 3.441418 3.922719 3.498092 2.187131 1.090469 13 H 2.184029 3.393989 3.962528 3.470307 2.134012 14 H 4.917452 4.219376 2.772800 2.142766 3.452794 15 O 5.362636 4.721035 3.787920 3.630224 4.541216 16 O 5.911556 4.847668 4.156988 4.864210 6.016248 17 S 5.149507 4.304134 3.594146 3.987330 4.977182 18 H 4.874874 4.661789 3.486474 2.137679 2.701957 19 H 4.600439 3.453296 2.142606 2.773408 4.219931 6 7 8 9 10 6 C 0.000000 7 H 4.880563 0.000000 8 H 2.183536 4.768994 0.000000 9 H 3.442326 2.443293 2.493322 0.000000 10 C 4.218089 1.080259 4.573057 2.638937 0.000000 11 C 3.673801 4.022105 5.301591 4.655623 2.942289 12 H 2.130377 5.613273 4.305326 5.012515 4.656213 13 H 1.088494 5.938569 2.457664 4.305684 5.303952 14 H 4.600746 3.725013 6.000695 4.922985 2.703864 15 O 5.289003 4.397775 6.247505 5.205847 3.763789 16 O 6.446198 3.409557 6.628082 4.771542 3.457361 17 S 5.459512 3.642241 5.921207 4.505439 3.331900 18 H 4.043103 5.102468 5.933274 5.611133 4.022589 19 H 4.919381 1.797207 5.560638 3.719171 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.636946 0.000000 13 H 4.572056 2.494296 0.000000 14 H 1.080714 3.717647 5.560621 0.000000 15 O 3.359271 4.918589 6.147552 3.167189 0.000000 16 O 4.900373 6.728310 7.425921 4.395209 2.618874 17 S 4.052001 5.603039 6.378678 3.782252 1.407452 18 H 1.080522 2.437482 4.764166 1.799548 3.834440 19 H 2.705046 4.922649 6.001928 2.093462 3.596856 16 17 18 19 16 O 0.000000 17 S 1.408066 0.000000 18 H 5.736157 4.780739 0.000000 19 H 3.409000 3.378956 3.727572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5780295 0.5606419 0.5125995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0305561014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131115492596E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019945 -0.000031101 -0.000018165 2 6 -0.000008467 -0.000000456 0.000033576 3 6 -0.000072968 -0.000003522 0.000105880 4 6 -0.000095969 -0.000001596 0.000056293 5 6 -0.000086409 -0.000035784 0.000022604 6 6 -0.000025331 -0.000041329 -0.000009335 7 1 -0.000013395 0.000003809 0.000018676 8 1 0.000009588 0.000000425 -0.000002759 9 1 0.000002203 0.000002528 0.000002804 10 6 -0.000163801 0.000034675 0.000180622 11 6 -0.000112245 0.000019087 0.000043784 12 1 -0.000009803 -0.000005311 0.000002609 13 1 -0.000000074 -0.000005477 -0.000002170 14 1 -0.000010888 0.000003470 0.000004742 15 8 0.000386246 0.000059356 -0.000020122 16 8 -0.000212416 -0.000093079 -0.000155651 17 16 0.000426394 0.000092847 -0.000282761 18 1 -0.000010106 0.000000592 0.000001635 19 1 -0.000022505 0.000000866 0.000017738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426394 RMS 0.000104502 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035226425 at pt 286 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.04235 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722725 -1.200648 -0.545309 2 6 0 -1.624147 -1.545696 0.153409 3 6 0 -0.810528 -0.551521 0.874819 4 6 0 -1.211894 0.874502 0.745423 5 6 0 -2.440900 1.161142 -0.014478 6 6 0 -3.149868 0.191332 -0.623311 7 1 0 0.544181 -1.978808 1.713781 8 1 0 -3.327754 -1.938617 -1.070028 9 1 0 -1.296730 -2.582837 0.224927 10 6 0 0.240927 -0.946989 1.612058 11 6 0 -0.499056 1.881185 1.277750 12 1 0 -2.745723 2.206939 -0.064271 13 1 0 -4.055600 0.405853 -1.187629 14 1 0 0.418588 1.742419 1.831464 15 8 0 2.042376 1.279078 -0.867869 16 8 0 3.169905 -1.002097 -0.247064 17 16 0 2.305339 -0.103101 -0.900277 18 1 0 -0.776178 2.921177 1.182349 19 1 0 0.862253 -0.273640 2.184379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468730 1.473361 0.000000 4 C 2.873125 2.525429 1.487071 0.000000 5 C 2.437059 2.832356 2.526296 1.473115 0.000000 6 C 1.458130 2.438930 2.875540 2.468987 1.346790 7 H 4.047431 2.706288 2.139216 3.487534 4.664426 8 H 1.089031 2.133884 3.470287 3.960602 3.392521 9 H 2.130064 1.089945 2.187463 3.497329 3.922221 10 C 3.674480 2.442254 1.343679 2.485875 3.779157 11 C 4.214967 3.778026 2.485443 1.343473 2.441121 12 H 3.441449 3.922701 3.497995 2.187149 1.090453 13 H 2.184028 3.393949 3.962417 3.470300 2.134010 14 H 4.917168 4.219044 2.772735 2.142717 3.452833 15 O 5.381382 4.739804 3.811445 3.654677 4.565298 16 O 5.903513 4.841365 4.159987 4.868965 6.017876 17 S 5.158686 4.316503 3.613956 4.004369 4.990965 18 H 4.874761 4.661622 3.486458 2.137670 2.702114 19 H 4.600284 3.453282 2.142514 2.773249 4.219525 6 7 8 9 10 6 C 0.000000 7 H 4.880318 0.000000 8 H 2.183548 4.768971 0.000000 9 H 3.442331 2.443459 2.493389 0.000000 10 C 4.217835 1.080260 4.573007 2.639037 0.000000 11 C 3.673750 4.022190 5.301366 4.655342 2.942431 12 H 2.130382 5.612968 4.305338 5.012501 4.655901 13 H 1.088497 5.938247 2.457668 4.305688 5.303637 14 H 4.600616 3.725205 6.000313 4.922511 2.704186 15 O 5.310592 4.418521 6.263603 5.220940 3.788223 16 O 6.442466 3.419548 6.616186 4.761548 3.469623 17 S 5.470163 3.667868 5.927029 4.515537 3.359430 18 H 4.043126 5.102512 5.933072 5.610865 4.022669 19 H 4.918987 1.797285 5.560528 3.719281 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637167 0.000000 13 H 4.572056 2.494317 0.000000 14 H 1.080706 3.717856 5.560547 0.000000 15 O 3.380101 4.942932 6.168474 3.183986 0.000000 16 O 4.909139 6.732457 7.421247 4.407084 2.619252 17 S 4.067656 5.616798 6.387734 3.798445 1.407345 18 H 1.080501 2.437889 4.764269 1.799524 3.852807 19 H 2.705255 4.922112 6.001452 2.094249 3.622132 16 17 18 19 16 O 0.000000 17 S 1.407961 0.000000 18 H 5.745160 4.793677 0.000000 19 H 3.430426 3.409792 3.727650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5702920 0.5581584 0.5108008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7644999670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131591096410E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018644 -0.000030695 -0.000014916 2 6 -0.000008413 -0.000001520 0.000033366 3 6 -0.000067095 -0.000004995 0.000100873 4 6 -0.000088072 -0.000002548 0.000050459 5 6 -0.000079994 -0.000034768 0.000019796 6 6 -0.000023647 -0.000040284 -0.000008227 7 1 -0.000013013 0.000003667 0.000017688 8 1 0.000009029 0.000000348 -0.000002231 9 1 0.000001991 0.000002317 0.000002875 10 6 -0.000156926 0.000032374 0.000169501 11 6 -0.000101078 0.000017173 0.000034322 12 1 -0.000009049 -0.000005092 0.000002256 13 1 -0.000000062 -0.000005296 -0.000001921 14 1 -0.000009795 0.000003218 0.000003778 15 8 0.000372576 0.000052054 -0.000011224 16 8 -0.000213334 -0.000079708 -0.000158569 17 16 0.000398888 0.000092809 -0.000254968 18 1 -0.000008976 0.000000372 0.000000775 19 1 -0.000021672 0.000000574 0.000016367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398888 RMS 0.000098865 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038080019 at pt 286 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.31168 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721753 -1.202844 -0.546476 2 6 0 -1.624818 -1.546271 0.155603 3 6 0 -0.816031 -0.551131 0.881121 4 6 0 -1.217871 0.874493 0.748811 5 6 0 -2.446206 1.159123 -0.012968 6 6 0 -3.151795 0.188285 -0.624079 7 1 0 0.534963 -1.976881 1.728535 8 1 0 -3.323320 -1.941486 -1.074184 9 1 0 -1.295278 -2.582753 0.227031 10 6 0 0.231223 -0.945393 1.624883 11 6 0 -0.505900 1.882411 1.279910 12 1 0 -2.753265 2.204268 -0.062342 13 1 0 -4.056899 0.401294 -1.189981 14 1 0 0.411371 1.744991 1.834560 15 8 0 2.061158 1.284359 -0.868441 16 8 0 3.162866 -1.011079 -0.252373 17 16 0 2.313845 -0.099446 -0.908246 18 1 0 -0.783497 2.922090 1.182702 19 1 0 0.849016 -0.271095 2.199904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468712 1.473369 0.000000 4 C 2.873110 2.525391 1.487073 0.000000 5 C 2.437098 2.832357 2.526229 1.473135 0.000000 6 C 1.458149 2.438903 2.875440 2.468962 1.346788 7 H 4.047346 2.706326 2.139173 3.487495 4.664196 8 H 1.089013 2.133888 3.470274 3.960551 3.392533 9 H 2.130092 1.089951 2.187464 3.497256 3.922227 10 C 3.674391 2.442279 1.343640 2.485833 3.778911 11 C 4.214794 3.777818 2.485426 1.343454 2.441202 12 H 3.441482 3.922683 3.497888 2.187169 1.090437 13 H 2.184027 3.393909 3.962297 3.470290 2.134009 14 H 4.916862 4.218693 2.772677 2.142673 3.452876 15 O 5.400563 4.758945 3.835128 3.679066 4.589537 16 O 5.895084 4.834749 4.162689 4.873254 6.019034 17 S 5.167747 4.328757 3.633452 4.020872 5.004358 18 H 4.874626 4.661438 3.486441 2.137661 2.702273 19 H 4.600125 3.453273 2.142427 2.773097 4.219101 6 7 8 9 10 6 C 0.000000 7 H 4.880054 0.000000 8 H 2.183561 4.768945 0.000000 9 H 3.442339 2.443641 2.493459 0.000000 10 C 4.217567 1.080263 4.572958 2.639156 0.000000 11 C 3.673690 4.022287 5.301113 4.655036 2.942590 12 H 2.130391 5.612637 4.305353 5.012488 4.655563 13 H 1.088499 5.937899 2.457674 4.305695 5.303302 14 H 4.600478 3.725432 5.999902 4.922009 2.704549 15 O 5.332539 4.439509 6.280208 5.236437 3.812758 16 O 6.438290 3.429671 6.603911 4.751319 3.481800 17 S 5.480580 3.693480 5.932813 4.525641 3.386692 18 H 4.043140 5.102566 5.932841 5.610572 4.022761 19 H 4.918577 1.797365 5.560418 3.719407 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637401 0.000000 13 H 4.572052 2.494343 0.000000 14 H 1.080698 3.718077 5.560468 0.000000 15 O 3.400421 4.967364 6.189815 3.200030 0.000000 16 O 4.917318 6.736110 7.416125 4.418363 2.619606 17 S 4.082492 5.630120 6.396599 3.813704 1.407249 18 H 1.080482 2.438317 4.764367 1.799497 3.870583 19 H 2.705508 4.921546 6.000952 2.095140 3.647391 16 17 18 19 16 O 0.000000 17 S 1.407864 0.000000 18 H 5.753523 4.805753 0.000000 19 H 3.451831 3.440317 3.727764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5627659 0.5557445 0.5090261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5045584821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132040099602E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017317 -0.000030307 -0.000011743 2 6 -0.000008083 -0.000002416 0.000032882 3 6 -0.000061234 -0.000005873 0.000095302 4 6 -0.000080619 -0.000003118 0.000044876 5 6 -0.000074076 -0.000033727 0.000017178 6 6 -0.000022239 -0.000039384 -0.000007020 7 1 -0.000012490 0.000003593 0.000016595 8 1 0.000008453 0.000000238 -0.000001719 9 1 0.000001821 0.000002139 0.000002908 10 6 -0.000148854 0.000030652 0.000157598 11 6 -0.000091124 0.000015563 0.000025843 12 1 -0.000008353 -0.000004894 0.000001925 13 1 -0.000000078 -0.000005146 -0.000001662 14 1 -0.000008826 0.000003006 0.000002904 15 8 0.000359802 0.000043497 -0.000002868 16 8 -0.000213591 -0.000066850 -0.000161286 17 16 0.000370859 0.000092490 -0.000226703 18 1 -0.000007997 0.000000158 0.000000045 19 1 -0.000020687 0.000000379 0.000014942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370859 RMS 0.000093328 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041255048 at pt 286 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.58101 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720817 -1.205144 -0.547475 2 6 0 -1.625488 -1.546926 0.157895 3 6 0 -0.821464 -0.550788 0.887342 4 6 0 -1.223698 0.874440 0.751980 5 6 0 -2.451426 1.157030 -0.011572 6 6 0 -3.153724 0.185133 -0.624784 7 1 0 0.525755 -1.974972 1.743245 8 1 0 -3.318980 -1.944478 -1.078040 9 1 0 -1.293845 -2.582745 0.229307 10 6 0 0.221585 -0.943811 1.637576 11 6 0 -0.512446 1.883616 1.281604 12 1 0 -2.760691 2.201525 -0.060601 13 1 0 -4.058243 0.396603 -1.192200 14 1 0 0.404514 1.747563 1.837089 15 8 0 2.080348 1.289788 -0.868579 16 8 0 3.155407 -1.020104 -0.258076 17 16 0 2.322095 -0.095646 -0.915946 18 1 0 -0.790449 2.922984 1.182466 19 1 0 0.835843 -0.268547 2.215241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468689 1.473377 0.000000 4 C 2.873085 2.525348 1.487074 0.000000 5 C 2.437136 2.832361 2.526156 1.473155 0.000000 6 C 1.458169 2.438876 2.875333 2.468931 1.346787 7 H 4.047254 2.706364 2.139128 3.487454 4.663949 8 H 1.088996 2.133893 3.470258 3.960490 3.392545 9 H 2.130122 1.089958 2.187466 3.497176 3.922236 10 C 3.674299 2.442311 1.343603 2.485791 3.778651 11 C 4.214602 3.777592 2.485408 1.343434 2.441285 12 H 3.441516 3.922666 3.497774 2.187188 1.090421 13 H 2.184027 3.393870 3.962169 3.470275 2.134009 14 H 4.916535 4.218324 2.772626 2.142634 3.452922 15 O 5.420238 4.778473 3.858949 3.703436 4.614006 16 O 5.886256 4.827787 4.165062 4.877097 6.019739 17 S 5.176651 4.340824 3.652528 4.036792 5.017329 18 H 4.874470 4.661237 3.486424 2.137652 2.702436 19 H 4.599961 3.453270 2.142345 2.772952 4.218661 6 7 8 9 10 6 C 0.000000 7 H 4.879772 0.000000 8 H 2.183574 4.768917 0.000000 9 H 3.442349 2.443838 2.493534 0.000000 10 C 4.217285 1.080268 4.572910 2.639291 0.000000 11 C 3.673623 4.022396 5.300835 4.654707 2.942763 12 H 2.130401 5.612282 4.305370 5.012477 4.655203 13 H 1.088502 5.937528 2.457683 4.305704 5.302949 14 H 4.600333 3.725690 5.999463 4.921479 2.704951 15 O 5.354923 4.460610 6.297388 5.252337 3.837287 16 O 6.433678 3.439787 6.591244 4.740806 3.493799 17 S 5.490737 3.718871 5.938534 4.535669 3.413502 18 H 4.043148 5.102630 5.932583 5.610256 4.022865 19 H 4.918151 1.797448 5.560306 3.719546 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.637648 0.000000 13 H 4.572044 2.494373 0.000000 14 H 1.080690 3.718311 5.560385 0.000000 15 O 3.420307 4.991969 6.211667 3.215372 0.000000 16 O 4.924972 6.739296 7.410560 4.429121 2.619937 17 S 4.096502 5.642989 6.405258 3.828020 1.407165 18 H 1.080463 2.438765 4.764464 1.799468 3.887877 19 H 2.705802 4.920953 6.000430 2.096126 3.672485 16 17 18 19 16 O 0.000000 17 S 1.407774 0.000000 18 H 5.761328 4.816990 0.000000 19 H 3.473113 3.470328 3.727912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5554801 0.5534042 0.5072752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2511032877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000409 -0.000024 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132462952375E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-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 0.000015981 -0.000029918 -0.000008670 2 6 -0.000007497 -0.000003154 0.000032141 3 6 -0.000055453 -0.000006209 0.000089230 4 6 -0.000073599 -0.000003342 0.000039546 5 6 -0.000068618 -0.000032656 0.000014744 6 6 -0.000021083 -0.000038603 -0.000005731 7 1 -0.000011839 0.000003571 0.000015426 8 1 0.000007863 0.000000101 -0.000001233 9 1 0.000001687 0.000001993 0.000002911 10 6 -0.000139733 0.000029425 0.000145167 11 6 -0.000082273 0.000014243 0.000018253 12 1 -0.000007714 -0.000004716 0.000001614 13 1 -0.000000115 -0.000005024 -0.000001395 14 1 -0.000007972 0.000002833 0.000002113 15 8 0.000347689 0.000033503 0.000005111 16 8 -0.000213224 -0.000054431 -0.000163745 17 16 0.000342619 0.000092156 -0.000198410 18 1 -0.000007150 -0.000000043 -0.000000573 19 1 -0.000019570 0.000000272 0.000013501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347689 RMS 0.000087951 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044822672 at pt 286 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 11.85033 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719919 -1.207559 -0.548292 2 6 0 -1.626135 -1.547653 0.160275 3 6 0 -0.826794 -0.550468 0.893444 4 6 0 -1.229380 0.874356 0.754916 5 6 0 -2.456577 1.154860 -0.010292 6 6 0 -3.155670 0.181861 -0.625412 7 1 0 0.516654 -1.973031 1.757811 8 1 0 -3.314744 -1.947620 -1.081557 9 1 0 -1.292399 -2.582803 0.231744 10 6 0 0.212086 -0.942196 1.650049 11 6 0 -0.518727 1.884820 1.282839 12 1 0 -2.768030 2.198700 -0.059055 13 1 0 -4.059661 0.391750 -1.194260 14 1 0 0.397987 1.750169 1.839055 15 8 0 2.099993 1.295349 -0.868241 16 8 0 3.147518 -1.029198 -0.264203 17 16 0 2.330049 -0.091713 -0.923338 18 1 0 -0.797097 2.923877 1.181668 19 1 0 0.822820 -0.265939 2.230279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473384 0.000000 4 C 2.873053 2.525300 1.487075 0.000000 5 C 2.437174 2.832366 2.526079 1.473173 0.000000 6 C 1.458189 2.438851 2.875220 2.468896 1.346785 7 H 4.047155 2.706403 2.139081 3.487412 4.663688 8 H 1.088980 2.133898 3.470238 3.960420 3.392556 9 H 2.130156 1.089965 2.187468 3.497089 3.922246 10 C 3.674204 2.442348 1.343568 2.485750 3.778378 11 C 4.214391 3.777350 2.485390 1.343416 2.441370 12 H 3.441550 3.922650 3.497653 2.187208 1.090405 13 H 2.184027 3.393832 3.962034 3.470258 2.134009 14 H 4.916190 4.217939 2.772581 2.142599 3.452972 15 O 5.440448 4.798389 3.882868 3.727814 4.638766 16 O 5.877017 4.820450 4.167072 4.880508 6.020005 17 S 5.185359 4.352628 3.671078 4.052081 5.029850 18 H 4.874297 4.661022 3.486406 2.137643 2.702603 19 H 4.599794 3.453272 2.142268 2.772813 4.218207 6 7 8 9 10 6 C 0.000000 7 H 4.879475 0.000000 8 H 2.183589 4.768885 0.000000 9 H 3.442363 2.444049 2.493611 0.000000 10 C 4.216991 1.080275 4.572863 2.639442 0.000000 11 C 3.673548 4.022515 5.300535 4.654355 2.942950 12 H 2.130414 5.611906 4.305389 5.012466 4.654821 13 H 1.088504 5.937135 2.457693 4.305716 5.302578 14 H 4.600181 3.725977 5.998999 4.920925 2.705387 15 O 5.377808 4.481676 6.315198 5.268620 3.861682 16 O 6.428632 3.449755 6.578175 4.729959 3.505523 17 S 5.500610 3.743838 5.944166 4.545533 3.439682 18 H 4.043149 5.102704 5.932302 5.609920 4.022978 19 H 4.917711 1.797533 5.560193 3.719698 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637908 0.000000 13 H 4.572033 2.494407 0.000000 14 H 1.080682 3.718557 5.560299 0.000000 15 O 3.439813 5.016819 6.234110 3.230037 0.000000 16 O 4.932159 6.742041 7.404561 4.439426 2.620246 17 S 4.109675 5.655386 6.413699 3.841382 1.407090 18 H 1.080446 2.439232 4.764559 1.799437 3.904787 19 H 2.706134 4.920335 5.999887 2.097197 3.697245 16 17 18 19 16 O 0.000000 17 S 1.407690 0.000000 18 H 5.768651 4.827409 0.000000 19 H 3.494170 3.499628 3.728089 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5484651 0.5511427 0.5055483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0046177121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000400 -0.000028 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132860273369E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014652 -0.000029506 -0.000005748 2 6 -0.000006677 -0.000003736 0.000031174 3 6 -0.000049817 -0.000006076 0.000082791 4 6 -0.000067010 -0.000003268 0.000034462 5 6 -0.000063598 -0.000031564 0.000012500 6 6 -0.000020136 -0.000037923 -0.000004395 7 1 -0.000011077 0.000003593 0.000014202 8 1 0.000007263 -0.000000059 -0.000000778 9 1 0.000001586 0.000001881 0.000002883 10 6 -0.000129793 0.000028618 0.000132499 11 6 -0.000074415 0.000013202 0.000011457 12 1 -0.000007129 -0.000004555 0.000001331 13 1 -0.000000173 -0.000004925 -0.000001120 14 1 -0.000007220 0.000002697 0.000001397 15 8 0.000336020 0.000021931 0.000012832 16 8 -0.000212353 -0.000042314 -0.000165966 17 16 0.000314641 0.000091987 -0.000170494 18 1 -0.000006426 -0.000000220 -0.000001094 19 1 -0.000018339 0.000000238 0.000012064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336020 RMS 0.000082816 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048903403 at pt 381 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 12.11965 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 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 -2.766797 -1.136946 -0.432354 2 6 0 -1.612604 -1.553222 0.144159 3 6 0 -0.632496 -0.604238 0.661565 4 6 0 -0.931589 0.813289 0.528967 5 6 0 -2.174870 1.198230 -0.124539 6 6 0 -3.057543 0.272560 -0.573965 7 1 0 0.849344 -2.091878 1.129561 8 1 0 -3.505508 -1.847106 -0.804575 9 1 0 -1.385028 -2.612450 0.256073 10 6 0 0.594402 -1.039729 1.109516 11 6 0 0.011798 1.761013 0.854277 12 1 0 -2.372156 2.265733 -0.228806 13 1 0 -3.994443 0.555995 -1.048045 14 1 0 0.818407 1.591319 1.559480 15 8 0 1.399422 1.190587 -0.523020 16 8 0 3.206415 -0.647348 -0.148339 17 16 0 1.930364 -0.169241 -0.579604 18 1 0 -0.093212 2.798762 0.558270 19 1 0 1.197673 -0.471422 1.810673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355661 0.000000 3 C 2.456762 1.459072 0.000000 4 C 2.845266 2.492434 1.454793 0.000000 5 C 2.428615 2.821139 2.499154 1.456365 0.000000 6 C 1.446130 2.436602 2.859399 2.455306 1.355713 7 H 4.053141 2.705985 2.151265 3.460120 4.641492 8 H 1.090216 2.137651 3.456658 3.934602 3.392214 9 H 2.135494 1.089165 2.182578 3.466376 3.910243 10 C 3.699254 2.463019 1.376804 2.469688 3.768318 11 C 4.215943 3.758603 2.458997 1.376222 2.460960 12 H 3.431530 3.911578 3.472163 2.181525 1.090577 13 H 2.179963 3.397544 3.946087 3.454597 2.139199 14 H 4.925903 4.219132 2.780618 2.174804 3.456898 15 O 4.773155 4.128670 2.958603 2.585081 3.596444 16 O 5.999970 4.912139 3.923651 4.440189 5.689020 17 S 4.798069 3.871932 2.880621 3.222588 4.350863 18 H 4.859958 4.628153 3.447015 2.155421 2.713160 19 H 4.603381 3.441688 2.165088 2.797679 4.231646 6 7 8 9 10 6 C 0.000000 7 H 4.874047 0.000000 8 H 2.178724 4.771324 0.000000 9 H 3.436503 2.454872 2.491417 0.000000 10 C 4.230002 1.082781 4.596180 2.668326 0.000000 11 C 3.698137 3.952471 5.304880 4.629919 2.872060 12 H 2.135797 5.586770 4.304817 5.000621 4.638713 13 H 1.087598 5.934263 2.464393 4.306834 5.315911 14 H 4.616676 3.708331 6.008973 4.921958 2.678629 15 O 4.550814 3.715936 5.776261 4.777368 2.878809 16 O 6.345436 3.045566 6.849816 5.010641 2.925538 17 S 5.007438 2.790408 5.693378 4.202316 2.322859 18 H 4.055972 5.013297 5.923277 5.571475 3.938363 19 H 4.934255 1.791961 5.554452 3.697449 1.085601 11 12 13 14 15 11 C 0.000000 12 H 2.666655 0.000000 13 H 4.595744 2.495230 0.000000 14 H 1.084769 3.719206 5.570871 0.000000 15 O 2.036623 3.932850 5.456386 2.198857 0.000000 16 O 4.124441 6.293884 7.355941 3.691999 2.604537 17 S 3.076165 4.956192 5.987383 2.985247 1.460901 18 H 1.084238 2.469250 4.778060 1.814219 2.446094 19 H 2.702731 4.939147 6.015474 2.112306 2.872124 16 17 18 19 16 O 0.000000 17 S 1.429294 0.000000 18 H 4.823122 3.768111 0.000000 19 H 2.811356 2.518248 3.732158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0251604 0.6934661 0.5933435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6655862331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.021082 -0.003761 -0.018007 Rot= 0.999996 -0.000249 -0.001396 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392215017195E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161232 0.000281020 0.000025243 2 6 0.000269117 0.000150151 0.000257618 3 6 -0.000454226 0.000343977 -0.000534222 4 6 -0.000233948 -0.000754774 -0.000508182 5 6 0.000479253 -0.000002404 0.000215363 6 6 -0.000015650 -0.000253656 0.000087914 7 1 0.000045555 0.000019262 -0.000086229 8 1 0.000005504 0.000003435 0.000008151 9 1 0.000005416 0.000009257 0.000007423 10 6 0.001705465 0.000534760 -0.001618584 11 6 0.002594363 -0.000536069 -0.001907145 12 1 0.000026005 -0.000005766 0.000005703 13 1 0.000005663 0.000011779 0.000018377 14 1 -0.000182398 0.000051314 0.000039341 15 8 -0.002278828 0.001037896 0.002079846 16 8 -0.000133206 0.000377324 0.000180632 17 16 -0.001708822 -0.001081687 0.001850755 18 1 0.000149044 -0.000071074 -0.000165602 19 1 -0.000117074 -0.000114745 0.000043598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594363 RMS 0.000805837 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 = 0.000003045 at pt 48 Maximum DWI gradient std dev = 0.074523281 at pt 40 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 0.26927 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767380 -1.135524 -0.431942 2 6 0 -1.611519 -1.552093 0.145575 3 6 0 -0.633604 -0.602524 0.658362 4 6 0 -0.931250 0.809525 0.525718 5 6 0 -2.172219 1.197746 -0.123355 6 6 0 -3.057417 0.271569 -0.573144 7 1 0 0.855193 -2.088689 1.118851 8 1 0 -3.505015 -1.847068 -0.803823 9 1 0 -1.384507 -2.611364 0.257144 10 6 0 0.605324 -1.035148 1.096013 11 6 0 0.029214 1.755374 0.838593 12 1 0 -2.369847 2.265095 -0.227693 13 1 0 -3.994040 0.557213 -1.046284 14 1 0 0.814963 1.590563 1.569036 15 8 0 1.386540 1.195090 -0.510554 16 8 0 3.205814 -0.645286 -0.147264 17 16 0 1.924914 -0.171557 -0.574078 18 1 0 -0.075373 2.792002 0.536722 19 1 0 1.193275 -0.475323 1.817191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357598 0.000000 3 C 2.454762 1.456348 0.000000 4 C 2.841074 2.486868 1.449162 0.000000 5 C 2.427672 2.819276 2.493871 1.453278 0.000000 6 C 1.443596 2.435758 2.855787 2.453055 1.357825 7 H 4.054198 2.705526 2.153427 3.455839 4.637774 8 H 1.090273 2.138619 3.454255 3.930576 3.392679 9 H 2.136652 1.089053 2.181803 3.461221 3.908271 10 C 3.704033 2.466771 1.383345 2.467613 3.766619 11 C 4.218115 3.756543 2.455911 1.383840 2.466293 12 H 3.429863 3.909644 3.467402 2.180797 1.090494 13 H 2.178869 3.397956 3.942504 3.451888 2.140353 14 H 4.926322 4.217860 2.781601 2.178943 3.455683 15 O 4.763717 4.118966 2.945974 2.568009 3.579762 16 O 6.000036 4.910678 3.923263 4.436742 5.685119 17 S 4.792397 3.863954 2.872395 3.213992 4.343345 18 H 4.859082 4.624273 3.442271 2.159366 2.715533 19 H 4.602310 3.438111 2.167153 2.798633 4.229826 6 7 8 9 10 6 C 0.000000 7 H 4.872595 0.000000 8 H 2.177654 4.771422 0.000000 9 H 3.435012 2.456010 2.491255 0.000000 10 C 4.231934 1.083006 4.600378 2.673496 0.000000 11 C 3.704318 3.941777 5.307155 4.626564 2.860976 12 H 2.136875 5.582965 4.304697 4.998581 4.636318 13 H 1.087528 5.933267 2.465462 4.306793 5.317819 14 H 4.617792 3.706910 6.009157 4.920865 2.676203 15 O 4.539335 3.704119 5.767845 4.770446 2.857503 16 O 6.344294 3.035108 6.849129 5.009996 2.908656 17 S 5.001998 2.772311 5.687200 4.194741 2.297022 18 H 4.059184 5.002596 5.922877 5.566719 3.927243 19 H 4.933552 1.790231 5.552056 3.693424 1.085905 11 12 13 14 15 11 C 0.000000 12 H 2.674374 0.000000 13 H 4.601622 2.494985 0.000000 14 H 1.085408 3.718366 5.570836 0.000000 15 O 1.994103 3.916039 5.444679 2.192668 0.000000 16 O 4.101935 6.290054 7.354735 3.696062 2.613183 17 S 3.049980 4.949973 5.982316 2.988310 1.470240 18 H 1.084740 2.475192 4.780809 1.817092 2.405016 19 H 2.699760 4.938348 6.014471 2.114849 2.871590 16 17 18 19 16 O 0.000000 17 S 1.430837 0.000000 18 H 4.800934 3.744022 0.000000 19 H 2.817496 2.519074 3.731552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383532 0.6958614 0.5946005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9834269548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000206 -0.000076 -0.000121 Rot= 1.000000 0.000030 -0.000004 0.000024 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) = -0.463988177677E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=5.99D-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 -0.000316343 0.000584287 0.000061854 2 6 0.000516610 0.000377195 0.000568183 3 6 -0.000799012 0.000662515 -0.001173109 4 6 -0.000317884 -0.001523700 -0.001145422 5 6 0.000999980 -0.000076429 0.000499123 6 6 -0.000021217 -0.000513204 0.000225072 7 1 0.000134493 0.000072708 -0.000244853 8 1 0.000016112 0.000003494 0.000016159 9 1 0.000012422 0.000025482 0.000025241 10 6 0.003881349 0.001431116 -0.004100259 11 6 0.006134440 -0.001616201 -0.004900410 12 1 0.000059566 -0.000016099 0.000024547 13 1 0.000011826 0.000030713 0.000040552 14 1 -0.000293484 0.000063343 0.000185655 15 8 -0.005670282 0.002436523 0.005272944 16 8 -0.000243062 0.000818851 0.000457177 17 16 -0.004310388 -0.002403260 0.004551205 18 1 0.000423764 -0.000158639 -0.000501105 19 1 -0.000218890 -0.000198694 0.000137444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006134440 RMS 0.001963690 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 = 0.000005266 at pt 68 Maximum DWI gradient std dev = 0.038849319 at pt 20 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53847 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768151 -1.133945 -0.431695 2 6 0 -1.610323 -1.550920 0.147149 3 6 0 -0.635376 -0.600696 0.655064 4 6 0 -0.931575 0.805420 0.522465 5 6 0 -2.169569 1.197309 -0.121918 6 6 0 -3.057413 0.270254 -0.572432 7 1 0 0.860051 -2.085731 1.109755 8 1 0 -3.504389 -1.847115 -0.803381 9 1 0 -1.383981 -2.610282 0.258048 10 6 0 0.616457 -1.030547 1.083100 11 6 0 0.047226 1.749891 0.823008 12 1 0 -2.367717 2.264421 -0.226698 13 1 0 -3.993539 0.558376 -1.044928 14 1 0 0.809743 1.591056 1.579920 15 8 0 1.373430 1.200680 -0.498294 16 8 0 3.205475 -0.643594 -0.146171 17 16 0 1.919906 -0.174203 -0.568908 18 1 0 -0.059412 2.785871 0.517405 19 1 0 1.187507 -0.480095 1.825153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359961 0.000000 3 C 2.452372 1.453074 0.000000 4 C 2.836294 2.480704 1.443079 0.000000 5 C 2.426728 2.817431 2.488026 1.449633 0.000000 6 C 1.440575 2.434860 2.851590 2.450385 1.360390 7 H 4.055344 2.704696 2.156009 3.451606 4.634001 8 H 1.090325 2.139796 3.451356 3.925961 3.393325 9 H 2.138047 1.088934 2.180933 3.455663 3.906312 10 C 3.709564 2.470899 1.391069 2.466068 3.765283 11 C 4.221035 3.754944 2.453449 1.392984 2.472329 12 H 3.428011 3.907714 3.462283 2.180007 1.090398 13 H 2.177517 3.398514 3.938360 3.448677 2.141740 14 H 4.926820 4.216819 2.783434 2.183490 3.453634 15 O 4.754745 4.109827 2.934364 2.551711 3.562936 16 O 6.000515 4.909296 3.923768 4.434174 5.681603 17 S 4.787255 3.856242 2.865217 3.206509 4.336433 18 H 4.858294 4.620624 3.437953 2.163997 2.717540 19 H 4.600882 3.433688 2.169460 2.800010 4.227852 6 7 8 9 10 6 C 0.000000 7 H 4.871031 0.000000 8 H 2.176322 4.771306 0.000000 9 H 3.433302 2.456876 2.491021 0.000000 10 C 4.234406 1.083264 4.605102 2.679184 0.000000 11 C 3.711517 3.931273 5.310137 4.623705 2.850002 12 H 2.138203 5.579284 4.304569 4.996543 4.634402 13 H 1.087473 5.932225 2.466576 4.306731 5.320267 14 H 4.618662 3.707067 6.009399 4.920469 2.675256 15 O 4.528086 3.694574 5.759796 4.764326 2.837638 16 O 6.343547 3.026240 6.848552 5.009428 2.892033 17 S 4.997125 2.755928 5.681249 4.187363 2.271879 18 H 4.062522 4.992875 5.922575 5.562394 3.916869 19 H 4.932625 1.788041 5.549038 3.688640 1.086158 11 12 13 14 15 11 C 0.000000 12 H 2.683015 0.000000 13 H 4.608327 2.494672 0.000000 14 H 1.086084 3.716657 5.570258 0.000000 15 O 1.950971 3.898908 5.432838 2.188403 0.000000 16 O 4.079536 6.286772 7.353796 3.703050 2.623304 17 S 3.024318 4.944462 5.977634 2.994339 1.481191 18 H 1.085366 2.480699 4.783302 1.819877 2.365906 19 H 2.697661 4.937821 6.013238 2.119555 2.873670 16 17 18 19 16 O 0.000000 17 S 1.432384 0.000000 18 H 4.781323 3.722878 0.000000 19 H 2.825782 2.522203 3.732499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0506989 0.6980822 0.5957305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2719920653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609836063165E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000588720 0.001036159 0.000069849 2 6 0.000866736 0.000708012 0.001033545 3 6 -0.001419718 0.001084248 -0.002069612 4 6 -0.000578309 -0.002599029 -0.002014663 5 6 0.001674475 -0.000181526 0.000980640 6 6 -0.000064844 -0.000961669 0.000379191 7 1 0.000221757 0.000136608 -0.000413052 8 1 0.000035723 0.000000339 0.000016256 9 1 0.000025743 0.000049216 0.000038532 10 6 0.006845484 0.002702185 -0.007296180 11 6 0.011112359 -0.003091835 -0.009023044 12 1 0.000102415 -0.000032878 0.000045199 13 1 0.000024435 0.000055757 0.000056212 14 1 -0.000464627 0.000104303 0.000412392 15 8 -0.010425115 0.004905758 0.009583599 16 8 -0.000235857 0.001235081 0.000858642 17 16 -0.007478110 -0.004551361 0.007876332 18 1 0.000730873 -0.000276590 -0.000866483 19 1 -0.000384701 -0.000322777 0.000332644 ------------------------------------------------------------------- Cartesian Forces: Max 0.011112359 RMS 0.003546851 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 = 0.000005506 at pt 68 Maximum DWI gradient std dev = 0.016278211 at pt 11 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.80774 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769098 -1.132241 -0.431577 2 6 0 -1.609008 -1.549727 0.148845 3 6 0 -0.637655 -0.598906 0.651655 4 6 0 -0.932436 0.801157 0.519150 5 6 0 -2.166929 1.196940 -0.120250 6 6 0 -3.057517 0.268663 -0.571800 7 1 0 0.864223 -2.082966 1.101848 8 1 0 -3.503655 -1.847235 -0.803187 9 1 0 -1.383448 -2.609243 0.258740 10 6 0 0.627705 -1.025961 1.070793 11 6 0 0.065694 1.744558 0.807523 12 1 0 -2.365748 2.263740 -0.225812 13 1 0 -3.992959 0.559498 -1.043925 14 1 0 0.803201 1.592558 1.591203 15 8 0 1.360176 1.207187 -0.486179 16 8 0 3.205335 -0.642186 -0.145059 17 16 0 1.915261 -0.177140 -0.564046 18 1 0 -0.045152 2.780376 0.500278 19 1 0 1.180703 -0.485481 1.833969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362716 0.000000 3 C 2.449671 1.449278 0.000000 4 C 2.831120 2.474174 1.436882 0.000000 5 C 2.425823 2.815648 2.481850 1.445493 0.000000 6 C 1.437142 2.433937 2.846972 2.447385 1.363357 7 H 4.056636 2.703596 2.158876 3.447563 4.630248 8 H 1.090360 2.141159 3.448021 3.920934 3.394148 9 H 2.139650 1.088820 2.179919 3.449936 3.904422 10 C 3.715735 2.475319 1.399710 2.465099 3.764287 11 C 4.224617 3.753771 2.451697 1.403363 2.478962 12 H 3.426035 3.905836 3.457021 2.179105 1.090291 13 H 2.175957 3.399229 3.933822 3.445055 2.143337 14 H 4.927219 4.215817 2.785917 2.188161 3.450690 15 O 4.746241 4.101205 2.923690 2.536063 3.546051 16 O 6.001342 4.907944 3.924946 4.432332 5.678400 17 S 4.782572 3.848725 2.858880 3.199962 4.330050 18 H 4.857654 4.617245 3.434170 2.169086 2.719240 19 H 4.599122 3.428520 2.171902 2.801703 4.225654 6 7 8 9 10 6 C 0.000000 7 H 4.869425 0.000000 8 H 2.174765 4.771068 0.000000 9 H 3.431420 2.457605 2.490708 0.000000 10 C 4.237337 1.083589 4.610253 2.685321 0.000000 11 C 3.719576 3.920997 5.313719 4.621337 2.839180 12 H 2.139762 5.575774 4.304452 4.994564 4.632934 13 H 1.087446 5.931204 2.467739 4.306670 5.323181 14 H 4.619137 3.708460 6.009517 4.920572 2.675494 15 O 4.517097 3.686856 5.752116 4.758941 2.819153 16 O 6.343112 3.018515 6.848053 5.008922 2.875718 17 S 4.992727 2.740814 5.675479 4.180142 2.247443 18 H 4.066005 4.984069 5.922419 5.558540 3.907227 19 H 4.931426 1.785531 5.545464 3.683284 1.086445 11 12 13 14 15 11 C 0.000000 12 H 2.692442 0.000000 13 H 4.615722 2.494306 0.000000 14 H 1.086818 3.714064 5.569045 0.000000 15 O 1.907384 3.881572 5.420944 2.185005 0.000000 16 O 4.057253 6.283940 7.353057 3.711999 2.634608 17 S 2.999170 4.939569 5.973273 3.002268 1.493501 18 H 1.086096 2.485818 4.785608 1.822287 2.328726 19 H 2.696276 4.937431 6.011741 2.125956 2.877572 16 17 18 19 16 O 0.000000 17 S 1.433914 0.000000 18 H 4.764038 3.704444 0.000000 19 H 2.835533 2.526881 3.734604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0622552 0.7001539 0.5967449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5366452541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851109614365E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992702 0.001630341 0.000043584 2 6 0.001326782 0.001101402 0.001645767 3 6 -0.002302401 0.001482586 -0.003213134 4 6 -0.001051735 -0.003857441 -0.003120082 5 6 0.002473699 -0.000269847 0.001654727 6 6 -0.000153903 -0.001611946 0.000549485 7 1 0.000307205 0.000204040 -0.000582396 8 1 0.000063391 -0.000006545 0.000008870 9 1 0.000041021 0.000075460 0.000045852 10 6 0.010447931 0.004222411 -0.010942218 11 6 0.017331871 -0.004854596 -0.014054613 12 1 0.000149765 -0.000052972 0.000064134 13 1 0.000043823 0.000085948 0.000063083 14 1 -0.000706982 0.000194077 0.000705558 15 8 -0.016313658 0.008523570 0.014778178 16 8 -0.000107095 0.001614018 0.001368758 17 16 -0.010978095 -0.007587965 0.011605061 18 1 0.001035870 -0.000399951 -0.001221705 19 1 -0.000614786 -0.000492589 0.000601092 ------------------------------------------------------------------- Cartesian Forces: Max 0.017331871 RMS 0.005481480 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 = 0.000003997 at pt 69 Maximum DWI gradient std dev = 0.008396562 at pt 15 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.07703 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770191 -1.130459 -0.431542 2 6 0 -1.607606 -1.548545 0.150635 3 6 0 -0.640205 -0.597325 0.648150 4 6 0 -0.933628 0.796975 0.515750 5 6 0 -2.164316 1.196649 -0.118403 6 6 0 -3.057700 0.266869 -0.571211 7 1 0 0.868006 -2.080366 1.094637 8 1 0 -3.502837 -1.847413 -0.803173 9 1 0 -1.382942 -2.608278 0.259250 10 6 0 0.638942 -1.021421 1.059008 11 6 0 0.084471 1.739294 0.792091 12 1 0 -2.363907 2.263077 -0.225034 13 1 0 -3.992312 0.560604 -1.043208 14 1 0 0.795619 1.594921 1.602291 15 8 0 1.346826 1.214464 -0.474150 16 8 0 3.205346 -0.640967 -0.143926 17 16 0 1.910876 -0.180327 -0.559415 18 1 0 -0.032281 2.775398 0.485015 19 1 0 1.173215 -0.491292 1.843069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365771 0.000000 3 C 2.446796 1.445063 0.000000 4 C 2.825832 2.467593 1.430978 0.000000 5 C 2.424989 2.813964 2.475653 1.441000 0.000000 6 C 1.433420 2.433015 2.842174 2.444213 1.366624 7 H 4.058082 2.702338 2.161819 3.443847 4.626583 8 H 1.090368 2.142655 3.444375 3.915760 3.395123 9 H 2.141402 1.088717 2.178723 3.444331 3.902644 10 C 3.722341 2.479915 1.408857 2.464684 3.763560 11 C 4.228694 3.752929 2.450645 1.414516 2.486062 12 H 3.424004 3.904047 3.451883 2.178053 1.090173 13 H 2.174260 3.400087 3.929136 3.441187 2.145084 14 H 4.927390 4.214756 2.788891 2.192620 3.446828 15 O 4.738175 4.093072 2.913833 2.520847 3.529163 16 O 6.002447 4.906625 3.926519 4.431021 5.675452 17 S 4.778231 3.841342 2.853088 3.194104 4.324088 18 H 4.857154 4.614102 3.430953 2.174288 2.720686 19 H 4.597047 3.422730 2.174296 2.803603 4.223225 6 7 8 9 10 6 C 0.000000 7 H 4.867826 0.000000 8 H 2.173049 4.770767 0.000000 9 H 3.429424 2.458319 2.490303 0.000000 10 C 4.240574 1.084022 4.615660 2.691792 0.000000 11 C 3.728252 3.910916 5.317717 4.619372 2.828468 12 H 2.141503 5.572458 4.304363 4.992687 4.631824 13 H 1.087456 5.930244 2.468957 4.306625 5.326408 14 H 4.619080 3.710888 6.009379 4.921053 2.676742 15 O 4.506352 3.680525 5.744787 4.754247 2.801937 16 O 6.342908 3.011488 6.847615 5.008518 2.859759 17 S 4.988674 2.726465 5.669822 4.173056 2.223634 18 H 4.069581 4.976002 5.922378 5.555107 3.898184 19 H 4.929928 1.782824 5.541400 3.677506 1.086847 11 12 13 14 15 11 C 0.000000 12 H 2.702488 0.000000 13 H 4.623612 2.493898 0.000000 14 H 1.087657 3.710545 5.567113 0.000000 15 O 1.863426 3.864089 5.409043 2.181784 0.000000 16 O 4.035051 6.281451 7.352466 3.722264 2.646841 17 S 2.974436 4.935160 5.969142 3.011358 1.506938 18 H 1.086939 2.490606 4.787757 1.824075 2.293131 19 H 2.695447 4.937087 6.009970 2.133738 2.882577 16 17 18 19 16 O 0.000000 17 S 1.435435 0.000000 18 H 4.748615 3.688225 0.000000 19 H 2.846069 2.532345 3.737485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731224 0.7021130 0.5976617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7838903992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120110694582E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479517 0.002268873 0.000006101 2 6 0.001832780 0.001481649 0.002328117 3 6 -0.003206819 0.001658825 -0.004483605 4 6 -0.001579227 -0.004973006 -0.004377915 5 6 0.003287365 -0.000306590 0.002436149 6 6 -0.000271793 -0.002358449 0.000737734 7 1 0.000398948 0.000269233 -0.000759159 8 1 0.000094953 -0.000016850 -0.000003396 9 1 0.000052629 0.000097623 0.000046940 10 6 0.014184402 0.005783948 -0.014598741 11 6 0.024022622 -0.006754582 -0.019442976 12 1 0.000195485 -0.000071548 0.000079429 13 1 0.000068391 0.000118939 0.000061870 14 1 -0.000989852 0.000324491 0.000978698 15 8 -0.022611015 0.012862193 0.020312038 16 8 0.000086653 0.001980252 0.001931686 17 16 -0.014526014 -0.011171472 0.015402497 18 1 0.001307247 -0.000511774 -0.001523602 19 1 -0.000867237 -0.000681755 0.000868138 ------------------------------------------------------------------- Cartesian Forces: Max 0.024022622 RMS 0.007549320 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 = 0.000001677 at pt 25 Maximum DWI gradient std dev = 0.005522787 at pt 12 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.34634 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771386 -1.128658 -0.431543 2 6 0 -1.606166 -1.547402 0.152486 3 6 0 -0.642761 -0.596090 0.644570 4 6 0 -0.934912 0.793094 0.512246 5 6 0 -2.161758 1.196434 -0.116431 6 6 0 -3.057931 0.264967 -0.570626 7 1 0 0.871701 -2.077875 1.087635 8 1 0 -3.501957 -1.847640 -0.803271 9 1 0 -1.382499 -2.607408 0.259626 10 6 0 0.650050 -1.016928 1.047604 11 6 0 0.103411 1.733983 0.776627 12 1 0 -2.362159 2.262453 -0.224333 13 1 0 -3.991607 0.561718 -1.042694 14 1 0 0.787321 1.597969 1.612633 15 8 0 1.333420 1.222350 -0.462128 16 8 0 3.205450 -0.639839 -0.142768 17 16 0 1.906628 -0.183721 -0.554916 18 1 0 -0.020461 2.770785 0.471236 19 1 0 1.165412 -0.497333 1.851910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369004 0.000000 3 C 2.443909 1.440587 0.000000 4 C 2.820727 2.461286 1.425725 0.000000 5 C 2.424251 2.812407 2.469740 1.436339 0.000000 6 C 1.429559 2.432116 2.837457 2.441053 1.370055 7 H 4.059680 2.701062 2.164623 3.440551 4.623067 8 H 1.090345 2.144210 3.440585 3.910726 3.396214 9 H 2.143227 1.088632 2.177337 3.439122 3.901010 10 C 3.729153 2.484582 1.418063 2.464729 3.763006 11 C 4.233065 3.752291 2.450193 1.425933 2.493492 12 H 3.421993 3.902372 3.447113 2.176832 1.090046 13 H 2.172514 3.401054 3.924557 3.437260 2.146899 14 H 4.927224 4.213569 2.792163 2.196534 3.442086 15 O 4.730497 4.085393 2.904616 2.505792 3.512328 16 O 6.003740 4.905353 3.928173 4.430004 5.672699 17 S 4.774091 3.834028 2.847490 3.188629 4.318433 18 H 4.856773 4.611160 3.428286 2.179258 2.721963 19 H 4.594682 3.416480 2.176445 2.805577 4.220578 6 7 8 9 10 6 C 0.000000 7 H 4.866287 0.000000 8 H 2.171265 4.770474 0.000000 9 H 3.427379 2.459151 2.489799 0.000000 10 C 4.243942 1.084593 4.621145 2.698479 0.000000 11 C 3.737269 3.900930 5.321915 4.617671 2.817756 12 H 2.143355 5.569341 4.304321 4.990941 4.630935 13 H 1.087503 5.929378 2.470241 4.306605 5.329770 14 H 4.618385 3.714105 6.008887 4.921782 2.678766 15 O 4.495811 3.675110 5.737777 4.750178 2.785794 16 O 6.342844 3.004699 6.847215 5.008245 2.844161 17 S 4.984819 2.712354 5.664195 4.166065 2.200294 18 H 4.073183 4.968441 5.922418 5.552016 3.889544 19 H 4.928124 1.780027 5.536935 3.671462 1.087421 11 12 13 14 15 11 C 0.000000 12 H 2.712975 0.000000 13 H 4.631771 2.493455 0.000000 14 H 1.088641 3.706104 5.564417 0.000000 15 O 1.819122 3.846513 5.397167 2.178061 0.000000 16 O 4.012849 6.279189 7.351955 3.733171 2.659743 17 S 2.949947 4.931085 5.965131 3.020851 1.521254 18 H 1.087919 2.495148 4.789776 1.825047 2.258720 19 H 2.694968 4.936696 6.007926 2.142545 2.887959 16 17 18 19 16 O 0.000000 17 S 1.436957 0.000000 18 H 4.734539 3.673659 0.000000 19 H 2.856712 2.537827 3.740743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0834647 0.7040038 0.5985052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0216881138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165844864729E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001950647 0.002805898 -0.000001145 2 6 0.002269781 0.001761351 0.002957765 3 6 -0.003784146 0.001478232 -0.005698665 4 6 -0.001885779 -0.005603307 -0.005635914 5 6 0.003963413 -0.000283122 0.003185402 6 6 -0.000384943 -0.003020867 0.000948487 7 1 0.000503985 0.000328459 -0.000947978 8 1 0.000124260 -0.000029241 -0.000015840 9 1 0.000055193 0.000110037 0.000044421 10 6 0.017412513 0.007169052 -0.017822308 11 6 0.030105236 -0.008627245 -0.024472832 12 1 0.000233085 -0.000083837 0.000091647 13 1 0.000094776 0.000151313 0.000056602 14 1 -0.001255431 0.000467811 0.001142752 15 8 -0.028339664 0.017191679 0.025459168 16 8 0.000259845 0.002374218 0.002472862 17 16 -0.017854687 -0.014738373 0.018925330 18 1 0.001516904 -0.000600089 -0.001740620 19 1 -0.001083694 -0.000851967 0.001050863 ------------------------------------------------------------------- Cartesian Forces: Max 0.030105236 RMS 0.009457604 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 = 0.000004941 at pt 27 Maximum DWI gradient std dev = 0.004463875 at pt 25 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.61566 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772638 -1.126893 -0.431534 2 6 0 -1.604740 -1.546326 0.154362 3 6 0 -0.645095 -0.595272 0.640920 4 6 0 -0.936067 0.789664 0.508618 5 6 0 -2.159284 1.196289 -0.114383 6 6 0 -3.058183 0.263045 -0.570010 7 1 0 0.875563 -2.075428 1.080449 8 1 0 -3.501042 -1.847909 -0.803425 9 1 0 -1.382152 -2.606648 0.259920 10 6 0 0.660946 -1.012467 1.036425 11 6 0 0.122382 1.728518 0.761056 12 1 0 -2.360481 2.261880 -0.223671 13 1 0 -3.990852 0.562860 -1.042308 14 1 0 0.778629 1.601516 1.621800 15 8 0 1.320007 1.230699 -0.450050 16 8 0 3.205590 -0.638713 -0.141582 17 16 0 1.902402 -0.187287 -0.550446 18 1 0 -0.009425 2.766415 0.458607 19 1 0 1.157614 -0.503442 1.860056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372292 0.000000 3 C 2.441152 1.436023 0.000000 4 C 2.816038 2.455498 1.421343 0.000000 5 C 2.423626 2.810993 2.464334 1.431689 0.000000 6 C 1.425706 2.431262 2.833029 2.438061 1.373521 7 H 4.061427 2.699905 2.167129 3.437696 4.619746 8 H 1.090293 2.145756 3.436811 3.906065 3.397387 9 H 2.145049 1.088563 2.175787 3.434498 3.899534 10 C 3.735974 2.489252 1.426961 2.465098 3.762534 11 C 4.237545 3.751751 2.450194 1.437180 2.501132 12 H 3.420068 3.900832 3.442875 2.175459 1.089912 13 H 2.170796 3.402091 3.920283 3.433441 2.148701 14 H 4.926651 4.212212 2.795530 2.199650 3.436549 15 O 4.723170 4.078152 2.895860 2.490668 3.495616 16 O 6.005132 4.904143 3.929627 4.429035 5.670084 17 S 4.770011 3.826720 2.841750 3.183231 4.312973 18 H 4.856496 4.608398 3.426113 2.183738 2.723143 19 H 4.592054 3.409927 2.178184 2.807492 4.217737 6 7 8 9 10 6 C 0.000000 7 H 4.864857 0.000000 8 H 2.169501 4.770264 0.000000 9 H 3.425347 2.460231 2.489193 0.000000 10 C 4.247292 1.085304 4.626571 2.705295 0.000000 11 C 3.746378 3.890926 5.326128 4.616105 2.806934 12 H 2.145247 5.566413 4.304342 4.989344 4.630142 13 H 1.087578 5.928630 2.471597 4.306611 5.333105 14 H 4.616997 3.717846 6.007981 4.922634 2.681309 15 O 4.485454 3.670209 5.731075 4.746677 2.770516 16 O 6.342836 2.997755 6.846832 5.008128 2.828888 17 S 4.981023 2.698017 5.658522 4.159122 2.177222 18 H 4.076745 4.961183 5.922508 5.549204 3.881136 19 H 4.926020 1.777212 5.532161 3.665286 1.088188 11 12 13 14 15 11 C 0.000000 12 H 2.723743 0.000000 13 H 4.639997 2.492979 0.000000 14 H 1.089802 3.700791 5.560955 0.000000 15 O 1.774517 3.828914 5.385351 2.173283 0.000000 16 O 3.990578 6.277048 7.351453 3.744100 2.673065 17 S 2.925546 4.927208 5.961132 3.030072 1.536212 18 H 1.089072 2.499505 4.791676 1.825112 2.225191 19 H 2.694652 4.936185 6.005616 2.152033 2.893131 16 17 18 19 16 O 0.000000 17 S 1.438490 0.000000 18 H 4.721382 3.660277 0.000000 19 H 2.866891 2.542673 3.744062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934596 0.7058677 0.5992995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2575257036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220650653894E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002314671 0.003131850 0.000056867 2 6 0.002543799 0.001881920 0.003430045 3 6 -0.003810220 0.000968539 -0.006718112 4 6 -0.001771394 -0.005618356 -0.006754234 5 6 0.004395430 -0.000212025 0.003780354 6 6 -0.000463277 -0.003449574 0.001183433 7 1 0.000621999 0.000378419 -0.001143459 8 1 0.000145928 -0.000041617 -0.000023649 9 1 0.000046157 0.000110136 0.000042509 10 6 0.019685698 0.008223464 -0.020331943 11 6 0.034668264 -0.010286660 -0.028509628 12 1 0.000258293 -0.000087543 0.000103192 13 1 0.000119032 0.000179810 0.000052556 14 1 -0.001450186 0.000593333 0.001151565 15 8 -0.032655767 0.020823311 0.029566899 16 8 0.000333205 0.002829397 0.002930772 17 16 -0.020778506 -0.017793217 0.021938558 18 1 0.001645255 -0.000657599 -0.001858253 19 1 -0.001219038 -0.000973590 0.001102527 ------------------------------------------------------------------- Cartesian Forces: Max 0.034668264 RMS 0.010962992 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 = 0.000006890 at pt 28 Maximum DWI gradient std dev = 0.003723881 at pt 25 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.88498 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773914 -1.125206 -0.431477 2 6 0 -1.603365 -1.545344 0.156239 3 6 0 -0.647043 -0.594876 0.637182 4 6 0 -0.936923 0.786743 0.504838 5 6 0 -2.156911 1.196206 -0.112290 6 6 0 -3.058437 0.261174 -0.569330 7 1 0 0.879782 -2.072971 1.072798 8 1 0 -3.500116 -1.848215 -0.803586 9 1 0 -1.381929 -2.606008 0.260184 10 6 0 0.671607 -1.008020 1.025316 11 6 0 0.141258 1.722847 0.745352 12 1 0 -2.358861 2.261369 -0.223000 13 1 0 -3.990049 0.564044 -1.041978 14 1 0 0.769825 1.605398 1.629506 15 8 0 1.306661 1.239392 -0.437894 16 8 0 3.205716 -0.637510 -0.140363 17 16 0 1.898092 -0.191007 -0.545911 18 1 0 0.000983 2.762225 0.446894 19 1 0 1.150063 -0.509509 1.867207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375540 0.000000 3 C 2.438619 1.431520 0.000000 4 C 2.811898 2.450367 1.417891 0.000000 5 C 2.423123 2.809736 2.459550 1.427193 0.000000 6 C 1.421973 2.430471 2.829013 2.435341 1.376924 7 H 4.063323 2.698980 2.169267 3.435253 4.616650 8 H 1.090219 2.147244 3.433176 3.901915 3.398615 9 H 2.146809 1.088507 2.174129 3.430546 3.898226 10 C 3.742672 2.493894 1.435330 2.465652 3.762084 11 C 4.241999 3.751244 2.450501 1.447968 2.508881 12 H 3.418278 3.899443 3.439240 2.173978 1.089777 13 H 2.169162 3.403160 3.916422 3.429842 2.150428 14 H 4.925640 4.210667 2.798825 2.201831 3.430317 15 O 4.716191 4.071363 2.887436 2.475339 3.479111 16 O 6.006544 4.902999 3.930667 4.427893 5.667546 17 S 4.765864 3.819351 2.835583 3.177637 4.307602 18 H 4.856306 4.605818 3.424364 2.187591 2.724263 19 H 4.589186 3.403194 2.179412 2.809240 4.214730 6 7 8 9 10 6 C 0.000000 7 H 4.863578 0.000000 8 H 2.167828 4.770203 0.000000 9 H 3.423376 2.461668 2.488488 0.000000 10 C 4.250527 1.086145 4.631855 2.712195 0.000000 11 C 3.755386 3.880834 5.330225 4.614593 2.795941 12 H 2.147122 5.563669 4.304442 4.987908 4.629356 13 H 1.087670 5.928016 2.473026 4.306639 5.336302 14 H 4.614912 3.721883 6.006644 4.923518 2.684147 15 O 4.475295 3.665537 5.724697 4.743725 2.755928 16 O 6.342812 2.990364 6.846448 5.008184 2.813857 17 S 4.977168 2.683088 5.652732 4.152175 2.154189 18 H 4.080199 4.954106 5.922630 5.546641 3.872862 19 H 4.923631 1.774416 5.527154 3.659073 1.089135 11 12 13 14 15 11 C 0.000000 12 H 2.734649 0.000000 13 H 4.648125 2.492471 0.000000 14 H 1.091155 3.694693 5.556765 0.000000 15 O 1.729729 3.811386 5.373653 2.167093 0.000000 16 O 3.968209 6.274938 7.350896 3.754549 2.686577 17 S 2.901149 4.923420 5.957045 3.038502 1.551612 18 H 1.090441 2.503693 4.793440 1.824264 2.192411 19 H 2.694376 4.935512 6.003051 2.161924 2.897700 16 17 18 19 16 O 0.000000 17 S 1.440040 0.000000 18 H 4.708862 3.647775 0.000000 19 H 2.876183 2.546396 3.747255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032616 0.7077390 0.6000650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4972763561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 0.000017 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281835347142E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002524522 0.003214074 0.000194498 2 6 0.002623956 0.001831094 0.003696426 3 6 -0.003274990 0.000280489 -0.007493182 4 6 -0.001208411 -0.005126458 -0.007655756 5 6 0.004561280 -0.000114710 0.004159658 6 6 -0.000492032 -0.003584830 0.001439373 7 1 0.000744971 0.000415436 -0.001331509 8 1 0.000156695 -0.000051798 -0.000023533 9 1 0.000026184 0.000098606 0.000045024 10 6 0.020877472 0.008877082 -0.022040198 11 6 0.037203105 -0.011528935 -0.031122116 12 1 0.000269819 -0.000083147 0.000116827 13 1 0.000138033 0.000202131 0.000054082 14 1 -0.001544626 0.000679720 0.001015017 15 8 -0.035045845 0.023322398 0.032190721 16 8 0.000262160 0.003357645 0.003276334 17 16 -0.023198980 -0.020074217 0.024331278 18 1 0.001682011 -0.000679013 -0.001876864 19 1 -0.001256281 -0.001035565 0.001023921 ------------------------------------------------------------------- Cartesian Forces: Max 0.037203105 RMS 0.011931072 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 = 0.000007641 at pt 19 Maximum DWI gradient std dev = 0.003122104 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.15431 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775189 -1.123622 -0.431335 2 6 0 -1.602064 -1.544474 0.158101 3 6 0 -0.648502 -0.594865 0.633309 4 6 0 -0.937357 0.784315 0.500862 5 6 0 -2.154637 1.196177 -0.110172 6 6 0 -3.058679 0.259402 -0.568553 7 1 0 0.884505 -2.070468 1.064470 8 1 0 -3.499205 -1.848550 -0.803707 9 1 0 -1.381859 -2.605498 0.260471 10 6 0 0.682065 -1.003571 1.014112 11 6 0 0.159908 1.716976 0.729541 12 1 0 -2.357288 2.260925 -0.222270 13 1 0 -3.989202 0.565280 -1.041635 14 1 0 0.761133 1.609481 1.635610 15 8 0 1.293485 1.248339 -0.425682 16 8 0 3.205780 -0.636158 -0.139097 17 16 0 1.893597 -0.194887 -0.541219 18 1 0 0.010813 2.758206 0.435946 19 1 0 1.142932 -0.515486 1.873177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378685 0.000000 3 C 2.436360 1.427186 0.000000 4 C 2.808352 2.445931 1.415315 0.000000 5 C 2.422746 2.808642 2.455410 1.422941 0.000000 6 C 1.418433 2.429757 2.825456 2.432939 1.380200 7 H 4.065380 2.698370 2.171040 3.433165 4.613798 8 H 1.090129 2.148646 3.429759 3.898325 3.399885 9 H 2.148469 1.088459 2.172433 3.427273 3.897088 10 C 3.749178 2.498515 1.443073 2.466270 3.761620 11 C 4.246342 3.750752 2.450999 1.458129 2.516638 12 H 3.416652 3.898218 3.436205 2.172441 1.089643 13 H 2.167645 3.404240 3.913010 3.426518 2.152041 14 H 4.924194 4.208939 2.801932 2.203048 3.423491 15 O 4.709601 4.065072 2.879268 2.459768 3.462920 16 O 6.007913 4.901911 3.931133 4.426384 5.665012 17 S 4.761533 3.811835 2.828740 3.171604 4.302216 18 H 4.856189 4.603436 3.422972 2.190773 2.725316 19 H 4.586096 3.396366 2.180094 2.810753 4.211581 6 7 8 9 10 6 C 0.000000 7 H 4.862485 0.000000 8 H 2.166292 4.770350 0.000000 9 H 3.421500 2.463550 2.487689 0.000000 10 C 4.253598 1.087100 4.636968 2.719178 0.000000 11 C 3.764156 3.870652 5.334129 4.613117 2.784781 12 H 2.148943 5.561105 4.304629 4.986640 4.628525 13 H 1.087768 5.927551 2.474527 4.306687 5.339300 14 H 4.612160 3.726050 6.004892 4.924376 2.687109 15 O 4.465394 3.660915 5.718698 4.741343 2.741886 16 O 6.342706 2.982304 6.846051 5.008432 2.798932 17 S 4.973145 2.667267 5.646753 4.145162 2.130923 18 H 4.083481 4.947168 5.922766 5.544334 3.864689 19 H 4.920979 1.771655 5.521974 3.652881 1.090238 11 12 13 14 15 11 C 0.000000 12 H 2.745560 0.000000 13 H 4.656026 2.491929 0.000000 14 H 1.092698 3.687905 5.551907 0.000000 15 O 1.684980 3.794055 5.362159 2.159340 0.000000 16 O 3.945771 6.272777 7.350224 3.764144 2.700061 17 S 2.876757 4.919631 5.952780 3.045785 1.567286 18 H 1.092057 2.507675 4.795027 1.822565 2.160405 19 H 2.694091 4.934662 6.000248 2.172025 2.901465 16 17 18 19 16 O 0.000000 17 S 1.441612 0.000000 18 H 4.696828 3.635999 0.000000 19 H 2.884294 2.548645 3.750251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129959 0.7096460 0.6008178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7451478755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346251826421E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002574987 0.003079598 0.000408599 2 6 0.002532962 0.001631905 0.003757388 3 6 -0.002311094 -0.000415985 -0.008044705 4 6 -0.000305298 -0.004346751 -0.008319843 5 6 0.004499504 -0.000011801 0.004316271 6 6 -0.000470194 -0.003443744 0.001709516 7 1 0.000860391 0.000436120 -0.001495436 8 1 0.000155414 -0.000057977 -0.000013721 9 1 -0.000001869 0.000078152 0.000054504 10 6 0.021082487 0.009119313 -0.022977665 11 6 0.037532365 -0.012150801 -0.032052622 12 1 0.000268540 -0.000072729 0.000134728 13 1 0.000149839 0.000216997 0.000063875 14 1 -0.001534960 0.000718338 0.000779576 15 8 -0.035277385 0.024501234 0.033069464 16 8 0.000038974 0.003951381 0.003510327 17 16 -0.025067530 -0.021531052 0.026059413 18 1 0.001624722 -0.000659981 -0.001804859 19 1 -0.001201881 -0.001042219 0.000845191 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532365 RMS 0.012315242 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 = 0.000007781 at pt 29 Maximum DWI gradient std dev = 0.002782332 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 2.42363 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776453 -1.122150 -0.431069 2 6 0 -1.600844 -1.543731 0.159946 3 6 0 -0.649401 -0.595188 0.629212 4 6 0 -0.937283 0.782319 0.496617 5 6 0 -2.152442 1.196196 -0.108029 6 6 0 -3.058898 0.257762 -0.567639 7 1 0 0.889857 -2.067898 1.055274 8 1 0 -3.498334 -1.848903 -0.803738 9 1 0 -1.381967 -2.605127 0.260839 10 6 0 0.692408 -0.999097 1.002621 11 6 0 0.178179 1.710975 0.713711 12 1 0 -2.355752 2.260552 -0.221415 13 1 0 -3.988313 0.566583 -1.041208 14 1 0 0.752710 1.613672 1.640093 15 8 0 1.280632 1.257474 -0.413484 16 8 0 3.205735 -0.634575 -0.137762 17 16 0 1.888808 -0.198965 -0.536270 18 1 0 0.020037 2.754398 0.425678 19 1 0 1.136336 -0.521379 1.877857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381696 0.000000 3 C 2.434385 1.423091 0.000000 4 C 2.805379 2.442165 1.413500 0.000000 5 C 2.422494 2.807717 2.451880 1.418979 0.000000 6 C 1.415127 2.429131 2.822349 2.430854 1.383317 7 H 4.067614 2.698139 2.172491 3.431366 4.611200 8 H 1.090029 2.149949 3.426596 3.895283 3.401186 9 H 2.150011 1.088415 2.170762 3.424635 3.896121 10 C 3.755476 2.503145 1.450182 2.466855 3.761120 11 C 4.250525 3.750292 2.451615 1.467578 2.524291 12 H 3.415204 3.897165 3.433723 2.170898 1.089516 13 H 2.166263 3.405320 3.910032 3.423483 2.153523 14 H 4.922339 4.207047 2.804792 2.203352 3.416156 15 O 4.703495 4.059369 2.871342 2.444014 3.447181 16 O 6.009187 4.900857 3.930887 4.424321 5.662390 17 S 4.756889 3.804049 2.820966 3.164896 4.296693 18 H 4.856130 4.601281 3.421886 2.193306 2.726261 19 H 4.582792 3.389481 2.180235 2.812001 4.208310 6 7 8 9 10 6 C 0.000000 7 H 4.861606 0.000000 8 H 2.164921 4.770755 0.000000 9 H 3.419738 2.465954 2.486806 0.000000 10 C 4.256490 1.088161 4.641919 2.726280 0.000000 11 C 3.772579 3.860444 5.337801 4.611711 2.773516 12 H 2.150687 5.558722 4.304906 4.985545 4.627619 13 H 1.087865 5.927248 2.476095 4.306752 5.342073 14 H 4.608788 3.730252 6.002758 4.925186 2.690087 15 O 4.455863 3.656235 5.713177 4.739603 2.728273 16 O 6.342451 2.973389 6.845630 5.008889 2.783912 17 S 4.968841 2.650250 5.640490 4.137991 2.107076 18 H 4.086529 4.940396 5.922903 5.542319 3.856640 19 H 4.918080 1.768931 5.516651 3.646726 1.091479 11 12 13 14 15 11 C 0.000000 12 H 2.756320 0.000000 13 H 4.663585 2.491355 0.000000 14 H 1.094412 3.680516 5.546447 0.000000 15 O 1.640620 3.777082 5.350996 2.150060 0.000000 16 O 3.923354 6.270478 7.349376 3.772627 2.713280 17 S 2.852468 4.915756 5.948242 3.051709 1.583089 18 H 1.093940 2.511372 4.796370 1.820129 2.129336 19 H 2.693827 4.933636 5.997219 2.182234 2.904373 16 17 18 19 16 O 0.000000 17 S 1.443211 0.000000 18 H 4.685218 3.624914 0.000000 19 H 2.891011 2.549151 3.753087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227653 0.7116151 0.6015712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0040160988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410662580997E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002482870 0.002781175 0.000688084 2 6 0.002317737 0.001323417 0.003637013 3 6 -0.001092135 -0.000996329 -0.008421092 4 6 0.000772254 -0.003491130 -0.008751743 5 6 0.004268008 0.000079857 0.004269835 6 6 -0.000403935 -0.003081359 0.001985438 7 1 0.000954789 0.000437209 -0.001620064 8 1 0.000142140 -0.000058909 0.000006808 9 1 -0.000034198 0.000052082 0.000072264 10 6 0.020470825 0.008965961 -0.023208106 11 6 0.035653019 -0.011971134 -0.031147616 12 1 0.000256177 -0.000058662 0.000158338 13 1 0.000153389 0.000223788 0.000083366 14 1 -0.001434811 0.000710157 0.000503956 15 8 -0.033277204 0.024324211 0.032054555 16 8 -0.000319414 0.004592595 0.003651573 17 16 -0.026346197 -0.022229223 0.027085621 18 1 0.001476766 -0.000598045 -0.001653209 19 1 -0.001074340 -0.001005661 0.000604980 ------------------------------------------------------------------- Cartesian Forces: Max 0.035653019 RMS 0.012115991 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= -0.0011093618 Current lowest Hessian eigenvalue = 0.0002117814 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007742 at pt 29 Maximum DWI gradient std dev = 0.002571618 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 2.69294 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777699 -1.120793 -0.430629 2 6 0 -1.599697 -1.543131 0.161780 3 6 0 -0.649669 -0.595794 0.624746 4 6 0 -0.936625 0.780668 0.491990 5 6 0 -2.150292 1.196258 -0.105851 6 6 0 -3.059083 0.256273 -0.566535 7 1 0 0.895973 -2.065252 1.044980 8 1 0 -3.497535 -1.849260 -0.803604 9 1 0 -1.382283 -2.604908 0.261363 10 6 0 0.702778 -0.994570 0.990594 11 6 0 0.195854 1.704987 0.698029 12 1 0 -2.354241 2.260250 -0.220349 13 1 0 -3.987388 0.567969 -1.040607 14 1 0 0.744646 1.617914 1.643036 15 8 0 1.268331 1.266752 -0.401432 16 8 0 3.205525 -0.632653 -0.136318 17 16 0 1.883584 -0.203323 -0.530938 18 1 0 0.028557 2.750889 0.416056 19 1 0 1.130358 -0.527256 1.881167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384560 0.000000 3 C 2.432684 1.419274 0.000000 4 C 2.802915 2.439006 1.412309 0.000000 5 C 2.422364 2.806962 2.448897 1.415316 0.000000 6 C 1.412076 2.428602 2.819654 2.429052 1.386255 7 H 4.070048 2.698337 2.173686 3.429792 4.608860 8 H 1.089925 2.151155 3.423697 3.892730 3.402514 9 H 2.151427 1.088373 2.169172 3.422561 3.895324 10 C 3.761586 2.507837 1.456701 2.467329 3.760575 11 C 4.254518 3.749912 2.452320 1.476254 2.531685 12 H 3.413940 3.896290 3.431726 2.169384 1.089396 13 H 2.165026 3.406398 3.907444 3.420709 2.154864 14 H 4.920113 4.205029 2.807407 2.202852 3.408382 15 O 4.698040 4.054410 2.863711 2.428232 3.432102 16 O 6.010314 4.899796 3.929771 4.421499 5.659561 17 S 4.751776 3.795812 2.811940 3.157245 4.290884 18 H 4.856117 4.599400 3.421086 2.195248 2.727022 19 H 4.579258 3.382529 2.179860 2.812987 4.204927 6 7 8 9 10 6 C 0.000000 7 H 4.860960 0.000000 8 H 2.163726 4.771459 0.000000 9 H 3.418104 2.468953 2.485850 0.000000 10 C 4.259208 1.089331 4.646748 2.733577 0.000000 11 C 3.780544 3.850356 5.341226 4.610465 2.762277 12 H 2.152341 5.556520 4.305273 4.984628 4.626619 13 H 1.087956 5.927119 2.477725 4.306838 5.344620 14 H 4.604848 3.734472 6.000286 4.925959 2.693047 15 O 4.446891 3.651439 5.708305 4.738650 2.714988 16 O 6.341971 2.963417 6.845175 5.009583 2.768512 17 S 4.964117 2.631667 5.633817 4.130525 2.082171 18 H 4.089268 4.933880 5.923028 5.540664 3.848783 19 H 4.914935 1.766233 5.511178 3.640573 1.092853 11 12 13 14 15 11 C 0.000000 12 H 2.766717 0.000000 13 H 4.670672 2.490744 0.000000 14 H 1.096263 3.672588 5.540439 0.000000 15 O 1.597208 3.760700 5.340358 2.139488 0.000000 16 O 3.901130 6.267931 7.348281 3.779825 2.725939 17 S 2.828505 4.911703 5.943313 3.056182 1.598883 18 H 1.096088 2.514650 4.797377 1.817112 2.099521 19 H 2.693700 4.932443 5.993964 2.192540 2.906503 16 17 18 19 16 O 0.000000 17 S 1.444846 0.000000 18 H 4.674035 3.614594 0.000000 19 H 2.896148 2.547652 3.755895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326569 0.7136760 0.6023372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2756639846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471919781928E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002271644 0.002373627 0.001020544 2 6 0.002029108 0.000946900 0.003362933 3 6 0.000224997 -0.001395783 -0.008669035 4 6 0.001855780 -0.002709956 -0.008956388 5 6 0.003916798 0.000146963 0.004044561 6 6 -0.000302568 -0.002561707 0.002257266 7 1 0.001014861 0.000415465 -0.001692403 8 1 0.000117340 -0.000053837 0.000039174 9 1 -0.000066826 0.000023571 0.000098645 10 6 0.019193488 0.008433617 -0.022773307 11 6 0.031651304 -0.010855832 -0.028332355 12 1 0.000234381 -0.000042985 0.000188465 13 1 0.000147826 0.000222057 0.000113344 14 1 -0.001266547 0.000661709 0.000243635 15 8 -0.029066938 0.022837692 0.029082261 16 8 -0.000782256 0.005258867 0.003727233 17 16 -0.026979772 -0.022267088 0.027339420 18 1 0.001246224 -0.000493237 -0.001433375 19 1 -0.000895556 -0.000940043 0.000339381 ------------------------------------------------------------------- Cartesian Forces: Max 0.031651304 RMS 0.011361593 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 = 0.000007644 at pt 29 Maximum DWI gradient std dev = 0.002596775 at pt 36 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96222 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778930 -1.119545 -0.429934 2 6 0 -1.598604 -1.542695 0.163615 3 6 0 -0.649198 -0.596648 0.619679 4 6 0 -0.935292 0.779258 0.486809 5 6 0 -2.148142 1.196356 -0.103614 6 6 0 -3.059222 0.254956 -0.565156 7 1 0 0.903015 -2.062546 1.033268 8 1 0 -3.496857 -1.849596 -0.803184 9 1 0 -1.382846 -2.604862 0.262157 10 6 0 0.713372 -0.989962 0.977693 11 6 0 0.212585 1.699266 0.682799 12 1 0 -2.352742 2.260023 -0.218934 13 1 0 -3.986437 0.569465 -1.039696 14 1 0 0.736971 1.622188 1.644612 15 8 0 1.256963 1.276136 -0.389759 16 8 0 3.205076 -0.630230 -0.134690 17 16 0 1.877726 -0.208102 -0.525061 18 1 0 0.036176 2.747831 0.407111 19 1 0 1.125069 -0.533265 1.883002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387273 0.000000 3 C 2.431228 1.415759 0.000000 4 C 2.800870 2.436371 1.411603 0.000000 5 C 2.422349 2.806386 2.446395 1.411940 0.000000 6 C 1.409291 2.428180 2.817317 2.427467 1.389000 7 H 4.072705 2.699007 2.174690 3.428388 4.606788 8 H 1.089821 2.152267 3.421050 3.890575 3.403859 9 H 2.152721 1.088329 2.167714 3.420971 3.894704 10 C 3.767543 2.512662 1.462691 2.467631 3.759983 11 C 4.258289 3.749702 2.453135 1.484064 2.538581 12 H 3.412863 3.895604 3.430146 2.167925 1.089288 13 H 2.163940 3.407480 3.905190 3.418145 2.156054 14 H 4.917561 4.202945 2.809837 2.201705 3.400222 15 O 4.693542 4.050469 2.856524 2.412725 3.418038 16 O 6.011234 4.898666 3.927547 4.417643 5.656353 17 S 4.745969 3.786857 2.801203 3.148306 4.284592 18 H 4.856136 4.597870 3.420593 2.196675 2.727482 19 H 4.575435 3.375446 2.178996 2.813745 4.201445 6 7 8 9 10 6 C 0.000000 7 H 4.860565 0.000000 8 H 2.162712 4.772502 0.000000 9 H 3.416612 2.472626 2.484839 0.000000 10 C 4.261768 1.090637 4.651508 2.741171 0.000000 11 C 3.787894 3.840670 5.344392 4.609539 2.751308 12 H 2.153898 5.554508 4.305731 4.983899 4.625513 13 H 1.088041 5.927174 2.479412 4.306955 5.346950 14 H 4.600378 3.738793 5.997524 4.926739 2.696046 15 O 4.438809 3.646516 5.704378 4.738748 2.701965 16 O 6.341158 2.952142 6.844681 5.010558 2.752344 17 S 4.958778 2.611017 5.626544 4.122559 2.055552 18 H 4.091603 4.927799 5.923131 5.539490 3.841257 19 H 4.911523 1.763535 5.505500 3.634321 1.094373 11 12 13 14 15 11 C 0.000000 12 H 2.776414 0.000000 13 H 4.677095 2.490099 0.000000 14 H 1.098184 3.664146 5.533924 0.000000 15 O 1.555681 3.745289 5.330576 2.128100 0.000000 16 O 3.879413 6.264982 7.346847 3.785610 2.737597 17 S 2.805293 4.907363 5.937833 3.059210 1.614502 18 H 1.098459 2.517304 4.797910 1.813725 2.071523 19 H 2.693939 4.931101 5.990465 2.203049 2.908053 16 17 18 19 16 O 0.000000 17 S 1.446527 0.000000 18 H 4.663344 3.605245 0.000000 19 H 2.899468 2.543814 3.758927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427382 0.7158666 0.6031275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5605085660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527128261336E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964489 0.001905028 0.001394454 2 6 0.001713951 0.000540580 0.002955550 3 6 0.001510292 -0.001596108 -0.008818285 4 6 0.002796523 -0.002084604 -0.008922673 5 6 0.003477886 0.000179500 0.003658409 6 6 -0.000178524 -0.001947341 0.002511913 7 1 0.001026695 0.000366936 -0.001699819 8 1 0.000081331 -0.000042524 0.000085217 9 1 -0.000095740 -0.000004537 0.000132978 10 6 0.017341843 0.007522001 -0.021659858 11 6 0.025738723 -0.008760967 -0.023671699 12 1 0.000204186 -0.000027304 0.000225123 13 1 0.000131903 0.000211070 0.000154372 14 1 -0.001055698 0.000582559 0.000043264 15 8 -0.022806483 0.020162533 0.024233760 16 8 -0.001309700 0.005923939 0.003767788 17 16 -0.026872574 -0.021720830 0.026688209 18 1 0.000947474 -0.000350863 -0.001158049 19 1 -0.000687600 -0.000859070 0.000079346 ------------------------------------------------------------------- Cartesian Forces: Max 0.026872574 RMS 0.010120274 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 = 0.000007344 at pt 29 Maximum DWI gradient std dev = 0.002958489 at pt 36 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 3.23143 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780144 -1.118404 -0.428848 2 6 0 -1.597530 -1.542459 0.165455 3 6 0 -0.647802 -0.597730 0.613638 4 6 0 -0.933156 0.777975 0.480818 5 6 0 -2.145937 1.196479 -0.101297 6 6 0 -3.059297 0.253839 -0.563366 7 1 0 0.911159 -2.059855 1.019705 8 1 0 -3.496397 -1.849875 -0.802246 9 1 0 -1.383714 -2.605025 0.263399 10 6 0 0.724408 -0.985289 0.963493 11 6 0 0.227748 1.694251 0.668567 12 1 0 -2.351253 2.259876 -0.216944 13 1 0 -3.985497 0.571097 -1.038239 14 1 0 0.729669 1.626511 1.645097 15 8 0 1.247205 1.285571 -0.378886 16 8 0 3.204272 -0.627039 -0.132752 17 16 0 1.870955 -0.213524 -0.518437 18 1 0 0.042530 2.745480 0.398986 19 1 0 1.120569 -0.539665 1.883183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389819 0.000000 3 C 2.429972 1.412573 0.000000 4 C 2.799127 2.434186 1.411252 0.000000 5 C 2.422435 2.806010 2.444326 1.408844 0.000000 6 C 1.406796 2.427887 2.815283 2.426008 1.391511 7 H 4.075580 2.700178 2.175560 3.427124 4.605019 8 H 1.089722 2.153288 3.418639 3.888708 3.405194 9 H 2.153895 1.088282 2.166441 3.419790 3.894281 10 C 3.773356 2.517677 1.468182 2.467709 3.759357 11 C 4.261780 3.749807 2.454136 1.490809 2.544573 12 H 3.411984 3.895136 3.428925 2.166542 1.089194 13 H 2.163018 3.408576 3.903212 3.415716 2.157068 14 H 4.914733 4.200901 2.812220 2.200124 3.391744 15 O 4.690537 4.048034 2.850084 2.398066 3.405643 16 O 6.011851 4.897369 3.923828 4.412351 5.652517 17 S 4.739152 3.776793 2.788072 3.137614 4.277562 18 H 4.856172 4.596821 3.420481 2.197667 2.727467 19 H 4.571213 3.368122 2.177671 2.814354 4.197907 6 7 8 9 10 6 C 0.000000 7 H 4.860434 0.000000 8 H 2.161883 4.773903 0.000000 9 H 3.415293 2.477024 2.483804 0.000000 10 C 4.264172 1.092122 4.656236 2.749155 0.000000 11 C 3.794353 3.831927 5.347278 4.609203 2.741092 12 H 2.155347 5.552721 4.306274 4.983385 4.624307 13 H 1.088119 5.927418 2.481133 4.307121 5.349062 14 H 4.595411 3.743441 5.994529 4.927614 2.699280 15 O 4.432208 3.641547 5.701931 4.740359 2.689256 16 O 6.339848 2.939300 6.844159 5.011884 2.734926 17 S 4.952559 2.587669 5.618422 4.113808 2.026402 18 H 4.093376 4.922506 5.923197 5.538995 3.834353 19 H 4.907803 1.760803 5.499505 3.627788 1.096063 11 12 13 14 15 11 C 0.000000 12 H 2.784835 0.000000 13 H 4.682531 2.489428 0.000000 14 H 1.100056 3.655191 5.526932 0.000000 15 O 1.517718 3.731541 5.322254 2.116740 0.000000 16 O 3.858781 6.261408 7.344945 3.789841 2.747503 17 S 2.783651 4.902617 5.931598 3.060906 1.629670 18 H 1.100937 2.519003 4.797766 1.810260 2.046378 19 H 2.694959 4.929656 5.986686 2.214003 2.909378 16 17 18 19 16 O 0.000000 17 S 1.448268 0.000000 18 H 4.653305 3.597292 0.000000 19 H 2.900594 2.537169 3.762604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530148 0.7182338 0.6039520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8560279529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 -0.000011 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573989092217E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001587242 0.001418391 0.001795619 2 6 0.001416789 0.000141411 0.002425646 3 6 0.002639351 -0.001608422 -0.008869704 4 6 0.003470141 -0.001633814 -0.008618400 5 6 0.002968736 0.000171885 0.003123803 6 6 -0.000051316 -0.001304326 0.002729288 7 1 0.000974149 0.000286291 -0.001627472 8 1 0.000034274 -0.000025564 0.000147639 9 1 -0.000116504 -0.000029468 0.000172622 10 6 0.014941758 0.006204301 -0.019779771 11 6 0.018447032 -0.005833850 -0.017565896 12 1 0.000165992 -0.000012978 0.000266492 13 1 0.000103586 0.000189490 0.000206677 14 1 -0.000828881 0.000484889 -0.000068969 15 8 -0.014995054 0.016566469 0.017935752 16 8 -0.001848538 0.006551775 0.003805374 17 16 -0.025868135 -0.020605177 0.024913786 18 1 0.000607699 -0.000185889 -0.000847130 19 1 -0.000473836 -0.000775414 -0.000145356 ------------------------------------------------------------------- Cartesian Forces: Max 0.025868135 RMS 0.008542551 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 = 0.000006470 at pt 29 Maximum DWI gradient std dev = 0.003686018 at pt 36 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 3.50042 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781326 -1.117386 -0.427142 2 6 0 -1.596418 -1.542489 0.167253 3 6 0 -0.645203 -0.599030 0.606089 4 6 0 -0.930047 0.776700 0.473712 5 6 0 -2.143642 1.196610 -0.098914 6 6 0 -3.059294 0.252975 -0.560966 7 1 0 0.920406 -2.057451 1.003928 8 1 0 -3.496355 -1.850030 -0.800334 9 1 0 -1.384946 -2.605457 0.265357 10 6 0 0.735942 -0.980751 0.947686 11 6 0 0.240284 1.690671 0.656270 12 1 0 -2.349817 2.259824 -0.214032 13 1 0 -3.984683 0.572860 -1.035826 14 1 0 0.722718 1.630920 1.644893 15 8 0 1.240219 1.294911 -0.369519 16 8 0 3.202938 -0.622667 -0.130290 17 16 0 1.862968 -0.219857 -0.510930 18 1 0 0.047013 2.744236 0.392021 19 1 0 1.117020 -0.546853 1.881481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392130 0.000000 3 C 2.428844 1.409788 0.000000 4 C 2.797559 2.432407 1.411131 0.000000 5 C 2.422593 2.805881 2.442677 1.406072 0.000000 6 C 1.404659 2.427757 2.813497 2.424570 1.393685 7 H 4.078542 2.701779 2.176327 3.426035 4.603647 8 H 1.089635 2.154197 3.416444 3.887009 3.406441 9 H 2.154945 1.088230 2.165426 3.418966 3.894102 10 C 3.778889 2.522802 1.473079 2.467550 3.758760 11 C 4.264868 3.750458 2.455471 1.496110 2.549020 12 H 3.411329 3.894942 3.428025 2.165271 1.089121 13 H 2.162289 3.409679 3.901453 3.413365 2.157846 14 H 4.911704 4.199087 2.814782 2.198405 3.383121 15 O 4.689917 4.047897 2.844932 2.385296 3.396087 16 O 6.012012 4.895756 3.918036 4.405067 5.647714 17 S 4.730967 3.765187 2.771719 3.124672 4.269550 18 H 4.856197 4.596455 3.420879 2.198298 2.726743 19 H 4.566437 3.360448 2.175954 2.814975 4.194465 6 7 8 9 10 6 C 0.000000 7 H 4.860553 0.000000 8 H 2.161238 4.775579 0.000000 9 H 3.414218 2.482024 2.482823 0.000000 10 C 4.266372 1.093835 4.660854 2.757429 0.000000 11 C 3.799454 3.825160 5.349834 4.609870 2.732598 12 H 2.156656 5.551275 4.306879 4.983147 4.623075 13 H 1.088192 5.927818 2.482804 4.307366 5.350919 14 H 4.590006 3.748866 5.991387 4.928717 2.703164 15 O 4.428103 3.636890 5.701876 4.744199 2.677304 16 O 6.337806 2.924895 6.843676 5.013649 2.715939 17 S 4.945173 2.561244 5.609239 4.103980 1.994168 18 H 4.094350 4.918683 5.923212 5.539473 3.828696 19 H 4.903761 1.758029 5.493052 3.620710 1.097934 11 12 13 14 15 11 C 0.000000 12 H 2.791054 0.000000 13 H 4.686474 2.488772 0.000000 14 H 1.101675 3.645763 5.519544 0.000000 15 O 1.486182 3.720698 5.316477 2.106790 0.000000 16 O 3.840251 6.256905 7.342423 3.792285 2.754378 17 S 2.765063 4.897400 5.924436 3.061554 1.643878 18 H 1.103259 2.519275 4.796686 1.807135 2.025889 19 H 2.697465 4.928241 5.982625 2.225790 2.911059 16 17 18 19 16 O 0.000000 17 S 1.450056 0.000000 18 H 4.644212 3.591498 0.000000 19 H 2.898970 2.527250 3.767581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632800 0.7208135 0.6048091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1522790650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611467185418E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183737 0.000959688 0.002194454 2 6 0.001183116 -0.000207114 0.001783745 3 6 0.003451194 -0.001463968 -0.008774941 4 6 0.003785878 -0.001317833 -0.008009188 5 6 0.002412244 0.000127649 0.002466099 6 6 0.000045245 -0.000718573 0.002878708 7 1 0.000840609 0.000168809 -0.001459771 8 1 -0.000022661 -0.000005513 0.000228207 9 1 -0.000123753 -0.000048007 0.000210034 10 6 0.012000352 0.004448490 -0.016998851 11 6 0.010984706 -0.002598010 -0.011095011 12 1 0.000120735 -0.000001659 0.000305961 13 1 0.000060744 0.000155966 0.000268636 14 1 -0.000614843 0.000385322 -0.000092041 15 8 -0.006848723 0.012614940 0.011316605 16 8 -0.002318263 0.007084503 0.003869655 17 16 -0.023768312 -0.018854486 0.021747760 18 1 0.000279868 -0.000029374 -0.000540600 19 1 -0.000284398 -0.000700831 -0.000299463 ------------------------------------------------------------------- Cartesian Forces: Max 0.023768312 RMS 0.006894974 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 = 0.000004937 at pt 33 Maximum DWI gradient std dev = 0.004421828 at pt 36 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 = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 3.76896 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782437 -1.116536 -0.424517 2 6 0 -1.595188 -1.542867 0.168820 3 6 0 -0.641195 -0.600496 0.596546 4 6 0 -0.925869 0.775369 0.465336 5 6 0 -2.141286 1.196722 -0.096593 6 6 0 -3.059225 0.252421 -0.557742 7 1 0 0.930047 -2.056025 0.986324 8 1 0 -3.497089 -1.849974 -0.796689 9 1 0 -1.386522 -2.606209 0.268288 10 6 0 0.747410 -0.977026 0.930761 11 6 0 0.249005 1.689367 0.646960 12 1 0 -2.348577 2.259877 -0.209830 13 1 0 -3.984282 0.574629 -1.031841 14 1 0 0.716146 1.635441 1.644491 15 8 0 1.237434 1.303871 -0.362414 16 8 0 3.200893 -0.616622 -0.127025 17 16 0 1.853721 -0.227199 -0.502816 18 1 0 0.048992 2.744504 0.386634 19 1 0 1.114523 -0.555301 1.877938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394047 0.000000 3 C 2.427712 1.407521 0.000000 4 C 2.796066 2.431075 1.411120 0.000000 5 C 2.422761 2.806067 2.441455 1.403759 0.000000 6 C 1.402998 2.427829 2.811888 2.423091 1.395340 7 H 4.081133 2.703415 2.176991 3.425294 4.602841 8 H 1.089574 2.154936 3.414444 3.885396 3.407447 9 H 2.155848 1.088178 2.164751 3.418493 3.894237 10 C 3.783657 2.527547 1.477057 2.467260 3.758350 11 C 4.267411 3.751933 2.457330 1.499569 2.551285 12 H 3.410937 3.895103 3.427408 2.164188 1.089078 13 H 2.161784 3.410739 3.899845 3.411118 2.158315 14 H 4.908590 4.197798 2.817797 2.196894 3.374724 15 O 4.692717 4.050910 2.841736 2.375787 3.390853 16 O 6.011544 4.893654 3.909662 4.395304 5.641632 17 S 4.721336 3.751940 2.751827 3.109435 4.260592 18 H 4.856190 4.596990 3.421907 2.198645 2.725152 19 H 4.560984 3.352447 2.174064 2.815906 4.191497 6 7 8 9 10 6 C 0.000000 7 H 4.860797 0.000000 8 H 2.160761 4.777146 0.000000 9 H 3.413506 2.486919 2.482047 0.000000 10 C 4.268213 1.095756 4.664964 2.765279 0.000000 11 C 3.802697 3.821903 5.352035 4.611974 2.727380 12 H 2.157763 5.550420 4.307477 4.983265 4.622079 13 H 1.088264 5.928233 2.484221 4.307716 5.352415 14 H 4.584321 3.755776 5.988224 4.930187 2.708390 15 O 4.427750 3.633522 5.705352 4.750963 2.667380 16 O 6.334811 2.910012 6.843433 5.015885 2.695994 17 S 4.936607 2.532847 5.599190 4.093099 1.959926 18 H 4.094305 4.917414 5.923189 5.541194 3.825395 19 H 4.899502 1.755328 5.486052 3.612813 1.099895 11 12 13 14 15 11 C 0.000000 12 H 2.794101 0.000000 13 H 4.688468 2.488231 0.000000 14 H 1.102813 3.636062 5.511996 0.000000 15 O 1.464388 3.714391 5.314719 2.099844 0.000000 16 O 3.824955 6.251217 7.339245 3.792628 2.756606 17 S 2.751422 4.891901 5.916509 3.061769 1.656411 18 H 1.105029 2.517730 4.794552 1.804804 2.012185 19 H 2.702400 4.927176 5.978408 2.238874 2.913899 16 17 18 19 16 O 0.000000 17 S 1.451806 0.000000 18 H 4.636324 3.588758 0.000000 19 H 2.894232 2.514369 3.774660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728817 0.7235677 0.6056640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4271154043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640377951685E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000840055 0.000579452 0.002526376 2 6 0.001042135 -0.000454124 0.001068673 3 6 0.003741720 -0.001219784 -0.008416021 4 6 0.003729529 -0.001052605 -0.007133610 5 6 0.001873343 0.000066969 0.001762088 6 6 0.000064035 -0.000297566 0.002929545 7 1 0.000625524 0.000021973 -0.001198237 8 1 -0.000084089 0.000011839 0.000320902 9 1 -0.000112726 -0.000056700 0.000228912 10 6 0.008666459 0.002332191 -0.013341067 11 6 0.005222150 0.000005756 -0.006005011 12 1 0.000073515 0.000004256 0.000328321 13 1 0.000005205 0.000112504 0.000333511 14 1 -0.000443082 0.000304204 -0.000063933 15 8 -0.000324175 0.009165356 0.006190837 16 8 -0.002608359 0.007442121 0.003965528 17 16 -0.020516483 -0.016400266 0.017154674 18 1 0.000042438 0.000077336 -0.000305652 19 1 -0.000157083 -0.000642911 -0.000345837 ------------------------------------------------------------------- Cartesian Forces: Max 0.020516483 RMS 0.005440200 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004160420 at pt 35 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.03710 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783501 -1.115905 -0.420743 2 6 0 -1.593760 -1.543628 0.169817 3 6 0 -0.636015 -0.602026 0.584988 4 6 0 -0.920740 0.774034 0.455833 5 6 0 -2.138936 1.196789 -0.094557 6 6 0 -3.059189 0.252145 -0.553562 7 1 0 0.938382 -2.056651 0.968519 8 1 0 -3.499059 -1.849681 -0.790420 9 1 0 -1.388225 -2.607263 0.272094 10 6 0 0.757460 -0.975300 0.914440 11 6 0 0.253989 1.690493 0.640558 12 1 0 -2.347721 2.260004 -0.204299 13 1 0 -3.984743 0.576155 -1.025622 14 1 0 0.709906 1.640171 1.644163 15 8 0 1.239370 1.312300 -0.357394 16 8 0 3.198081 -0.608527 -0.122693 17 16 0 1.843722 -0.235226 -0.495032 18 1 0 0.048653 2.746254 0.382589 19 1 0 1.112666 -0.565453 1.873420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395418 0.000000 3 C 2.426368 1.405794 0.000000 4 C 2.794662 2.430292 1.411131 0.000000 5 C 2.422894 2.806599 2.440551 1.402017 0.000000 6 C 1.401858 2.428077 2.810280 2.421613 1.396389 7 H 4.082581 2.704230 2.177557 3.425195 4.602704 8 H 1.089547 2.155433 3.412538 3.883910 3.408099 9 H 2.156609 1.088128 2.164416 3.418402 3.894715 10 C 3.786936 2.530947 1.479745 2.467154 3.758345 11 C 4.269494 3.754373 2.459845 1.501336 2.551515 12 H 3.410794 3.895644 3.426970 2.163366 1.089064 13 H 2.161465 3.411650 3.898224 3.409102 2.158488 14 H 4.905475 4.197279 2.821489 2.195753 3.366844 15 O 4.699329 4.057204 2.840739 2.370052 3.390484 16 O 6.010457 4.890983 3.898865 4.383019 5.634156 17 S 4.710871 3.737676 2.729483 3.092733 4.251189 18 H 4.856204 4.598465 3.423553 2.198804 2.722877 19 H 4.554810 3.344224 2.172390 2.817538 4.189433 6 7 8 9 10 6 C 0.000000 7 H 4.860848 0.000000 8 H 2.160384 4.777823 0.000000 9 H 3.413215 2.490237 2.481630 0.000000 10 C 4.269480 1.097714 4.667874 2.771259 0.000000 11 C 3.804198 3.823223 5.354055 4.615554 2.726710 12 H 2.158627 5.550449 4.307973 4.983761 4.621787 13 H 1.088335 5.928358 2.485134 4.308146 5.353442 14 H 4.578503 3.764995 5.985119 4.932081 2.715777 15 O 4.431707 3.632970 5.712998 4.760618 2.661374 16 O 6.330864 2.897248 6.843830 5.018467 2.677088 17 S 4.927422 2.505835 5.589189 4.081730 1.927248 18 H 4.093366 4.919637 5.923245 5.544093 3.825603 19 H 4.895210 1.752966 5.478439 3.603843 1.101721 11 12 13 14 15 11 C 0.000000 12 H 2.794105 0.000000 13 H 4.688790 2.487923 0.000000 14 H 1.103457 3.626305 5.504508 0.000000 15 O 1.452554 3.713328 5.317875 2.096203 0.000000 16 O 3.812574 6.244281 7.335647 3.790704 2.753399 17 S 2.743211 4.886603 5.908542 3.062484 1.667039 18 H 1.106048 2.514654 4.791730 1.803398 2.005395 19 H 2.710455 4.926906 5.974219 2.253786 2.918655 16 17 18 19 16 O 0.000000 17 S 1.453368 0.000000 18 H 4.629121 3.589110 0.000000 19 H 2.887089 2.500612 3.784455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809634 0.7263601 0.6064504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6572091592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662650038453E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663342 0.000301690 0.002707142 2 6 0.000951109 -0.000575026 0.000362213 3 6 0.003416842 -0.000958688 -0.007652442 4 6 0.003404476 -0.000779368 -0.006157764 5 6 0.001444636 0.000017652 0.001124948 6 6 -0.000022272 -0.000095510 0.002888815 7 1 0.000369244 -0.000120936 -0.000887498 8 1 -0.000139725 0.000020838 0.000405061 9 1 -0.000084916 -0.000054956 0.000209687 10 6 0.005373614 0.000191642 -0.009297269 11 6 0.002208817 0.001306478 -0.003294336 12 1 0.000035590 0.000003212 0.000315111 13 1 -0.000052567 0.000068548 0.000390142 14 1 -0.000328432 0.000251240 -0.000039851 15 8 0.003382332 0.006714873 0.003580342 16 8 -0.002640542 0.007569604 0.004036406 17 16 -0.016483456 -0.013381494 0.011787668 18 1 -0.000059124 0.000117812 -0.000192462 19 1 -0.000112284 -0.000597612 -0.000285914 ------------------------------------------------------------------- Cartesian Forces: Max 0.016483456 RMS 0.004223450 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003465138 at pt 36 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 = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.30534 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784755 -1.115521 -0.415736 2 6 0 -1.592138 -1.544743 0.169875 3 6 0 -0.630382 -0.603562 0.571952 4 6 0 -0.914866 0.772811 0.445357 5 6 0 -2.136570 1.196806 -0.093001 6 6 0 -3.059395 0.251999 -0.548304 7 1 0 0.943625 -2.060214 0.952356 8 1 0 -3.502708 -1.849232 -0.780882 9 1 0 -1.389720 -2.608546 0.276062 10 6 0 0.764761 -0.976650 0.900644 11 6 0 0.256902 1.693220 0.635572 12 1 0 -2.347257 2.260131 -0.197962 13 1 0 -3.986523 0.577275 -1.016559 14 1 0 0.703736 1.645313 1.643779 15 8 0 1.245334 1.320324 -0.353171 16 8 0 3.194616 -0.598097 -0.117089 17 16 0 1.833718 -0.243379 -0.488668 18 1 0 0.047254 2.748894 0.378602 19 1 0 1.110425 -0.577657 1.869321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396247 0.000000 3 C 2.424656 1.404444 0.000000 4 C 2.793522 2.430153 1.411155 0.000000 5 C 2.423047 2.807418 2.439690 1.400772 0.000000 6 C 1.401111 2.428355 2.808392 2.420251 1.396985 7 H 4.082271 2.703346 2.178082 3.425941 4.603103 8 H 1.089550 2.155674 3.410589 3.882744 3.408498 9 H 2.157274 1.088084 2.164280 3.418732 3.895471 10 C 3.788298 2.532138 1.481099 2.467599 3.758851 11 C 4.271529 3.757689 2.463032 1.502123 2.550678 12 H 3.410844 3.896482 3.426538 2.162805 1.089067 13 H 2.161202 3.412281 3.896335 3.407420 2.158495 14 H 4.902384 4.197604 2.825972 2.194845 3.359301 15 O 4.709445 4.066132 2.841742 2.367251 3.394145 16 O 6.009143 4.887893 3.886569 4.368475 5.625282 17 S 4.700664 3.723401 2.706738 3.075671 4.241918 18 H 4.856434 4.600706 3.425717 2.198871 2.720382 19 H 4.547880 3.335748 2.171231 2.820149 4.188366 6 7 8 9 10 6 C 0.000000 7 H 4.860296 0.000000 8 H 2.160044 4.776872 0.000000 9 H 3.413226 2.490490 2.481615 0.000000 10 C 4.270035 1.099444 4.669071 2.773981 0.000000 11 C 3.804801 3.828865 5.356303 4.620152 2.730639 12 H 2.159277 5.551443 4.308332 4.984536 4.622590 13 H 1.088408 5.927844 2.485469 4.308563 5.353974 14 H 4.572495 3.777107 5.982056 4.934422 2.725924 15 O 4.439605 3.636408 5.724764 4.772365 2.660656 16 O 6.326236 2.889370 6.845445 5.021216 2.661444 17 S 4.918486 2.483889 5.580465 4.070550 1.900143 18 H 4.092055 4.925464 5.923631 5.547754 3.829755 19 H 4.890873 1.751177 5.470053 3.593565 1.103184 11 12 13 14 15 11 C 0.000000 12 H 2.792457 0.000000 13 H 4.688447 2.487830 0.000000 14 H 1.103827 3.616430 5.496965 0.000000 15 O 1.446949 3.716724 5.325836 2.094458 0.000000 16 O 3.800894 6.236054 7.332073 3.786558 2.745136 17 S 2.738736 4.881866 5.901469 3.064529 1.676222 18 H 1.106541 2.510976 4.788921 1.802646 2.002923 19 H 2.721676 4.927704 5.970012 2.271092 2.925748 16 17 18 19 16 O 0.000000 17 S 1.454627 0.000000 18 H 4.621033 3.591282 0.000000 19 H 2.879253 2.488977 3.797172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871715 0.7290312 0.6071033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8345266956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679954403494E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699407 0.000107899 0.002694123 2 6 0.000798641 -0.000595617 -0.000244200 3 6 0.002645310 -0.000755763 -0.006462307 4 6 0.002949937 -0.000530757 -0.005238028 5 6 0.001154556 -0.000015384 0.000604670 6 6 -0.000196500 -0.000047085 0.002803108 7 1 0.000138994 -0.000217990 -0.000599058 8 1 -0.000180794 0.000023027 0.000454157 9 1 -0.000050996 -0.000047667 0.000146955 10 6 0.002658593 -0.001476448 -0.005703735 11 6 0.001186338 0.001514540 -0.002296754 12 1 0.000017498 -0.000002549 0.000259887 13 1 -0.000099617 0.000036533 0.000430007 14 1 -0.000258412 0.000214469 -0.000038434 15 8 0.004899693 0.004983626 0.002732323 16 8 -0.002428174 0.007463258 0.003985539 17 16 -0.012354097 -0.010214349 0.006831388 18 1 -0.000058042 0.000108983 -0.000178173 19 1 -0.000123520 -0.000548724 -0.000181467 ------------------------------------------------------------------- Cartesian Forces: Max 0.012354097 RMS 0.003227614 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 = 0.000001006 at pt 33 Maximum DWI gradient std dev = 0.003492841 at pt 36 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 = 0.26829 NET REACTION COORDINATE UP TO THIS POINT = 4.57364 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786644 -1.115396 -0.409635 2 6 0 -1.590583 -1.546136 0.168747 3 6 0 -0.625230 -0.605147 0.558545 4 6 0 -0.908533 0.771738 0.434119 5 6 0 -2.134125 1.196758 -0.092116 6 6 0 -3.060133 0.251857 -0.541863 7 1 0 0.944946 -2.066725 0.938897 8 1 0 -3.508331 -1.848718 -0.768198 9 1 0 -1.390770 -2.609990 0.278919 10 6 0 0.768692 -0.981291 0.890357 11 6 0 0.259344 1.696416 0.630628 12 1 0 -2.346870 2.260172 -0.191957 13 1 0 -3.989933 0.578078 -1.004306 14 1 0 0.697447 1.650827 1.643081 15 8 0 1.254426 1.327799 -0.348629 16 8 0 3.190801 -0.585276 -0.110230 17 16 0 1.824463 -0.251054 -0.484383 18 1 0 0.046211 2.751602 0.373263 19 1 0 1.106990 -0.591676 1.866526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396647 0.000000 3 C 2.422692 1.403321 0.000000 4 C 2.792937 2.430669 1.411224 0.000000 5 C 2.423356 2.808372 2.438644 1.399872 0.000000 6 C 1.400594 2.428441 2.806085 2.419132 1.397355 7 H 4.080236 2.700565 2.178607 3.427398 4.603692 8 H 1.089569 2.155732 3.408664 3.882178 3.408879 9 H 2.157865 1.088049 2.164172 3.419463 3.896354 10 C 3.787925 2.530998 1.481418 2.468673 3.759720 11 C 4.273930 3.761610 2.466750 1.502525 2.549650 12 H 3.411047 3.897442 3.425982 2.162457 1.089072 13 H 2.160878 3.412509 3.894067 3.406112 2.158444 14 H 4.899441 4.198727 2.831096 2.193982 3.351848 15 O 4.722623 4.076918 2.844705 2.366493 3.400772 16 O 6.008371 4.884948 3.874241 4.352280 5.615230 17 S 4.692012 3.710304 2.685903 3.059251 4.233255 18 H 4.857126 4.603419 3.428253 2.198886 2.718084 19 H 4.540438 3.327213 2.170617 2.823653 4.188030 6 7 8 9 10 6 C 0.000000 7 H 4.858923 0.000000 8 H 2.159751 4.774241 0.000000 9 H 3.413302 2.487223 2.481946 0.000000 10 C 4.269873 1.100721 4.668636 2.773048 0.000000 11 C 3.805314 3.837487 5.359111 4.625117 2.738067 12 H 2.159747 5.553100 4.308599 4.985412 4.624415 13 H 1.088486 5.926554 2.485362 4.308839 5.354054 14 H 4.566235 3.791744 5.979101 4.937221 2.738561 15 O 4.450889 3.643664 5.740223 4.785088 2.665130 16 O 6.321494 2.887772 6.848911 5.024112 2.650399 17 S 4.910754 2.468995 5.574206 4.060164 1.880906 18 H 4.090911 4.933958 5.924580 5.551620 3.837168 19 H 4.886389 1.750007 5.461054 3.582303 1.104152 11 12 13 14 15 11 C 0.000000 12 H 2.790488 0.000000 13 H 4.688288 2.487772 0.000000 14 H 1.104117 3.606457 5.489169 0.000000 15 O 1.443957 3.723332 5.338099 2.093199 0.000000 16 O 3.787932 6.226480 7.329100 3.780354 2.732441 17 S 2.735961 4.877683 5.896184 3.068129 1.684086 18 H 1.106833 2.507551 4.786686 1.802290 2.002031 19 H 2.735198 4.929456 5.965620 2.290518 2.934796 16 17 18 19 16 O 0.000000 17 S 1.455532 0.000000 18 H 4.610528 3.593561 0.000000 19 H 2.872259 2.481443 3.812163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918280 0.7313796 0.6075513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9600774454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693618139829E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894123 -0.000014180 0.002518023 2 6 0.000520075 -0.000559830 -0.000667884 3 6 0.001757301 -0.000645230 -0.005060383 4 6 0.002454661 -0.000379349 -0.004416066 5 6 0.000960428 -0.000049259 0.000188626 6 6 -0.000420493 -0.000040897 0.002702455 7 1 -0.000013085 -0.000249908 -0.000389735 8 1 -0.000203610 0.000024938 0.000454707 9 1 -0.000026124 -0.000041958 0.000059773 10 6 0.000877256 -0.002323311 -0.003247496 11 6 0.000967892 0.001193799 -0.001983710 12 1 0.000020973 -0.000007960 0.000174852 13 1 -0.000129378 0.000022574 0.000449591 14 1 -0.000212329 0.000177812 -0.000048266 15 8 0.005301667 0.003590562 0.002501696 16 8 -0.002039729 0.007134257 0.003762429 17 16 -0.008763266 -0.007425884 0.003299623 18 1 -0.000017843 0.000075213 -0.000199544 19 1 -0.000140273 -0.000481391 -0.000098692 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763266 RMS 0.002494942 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 = 0.000000443 at pt 33 Maximum DWI gradient std dev = 0.003274099 at pt 36 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 = 0.26832 NET REACTION COORDINATE UP TO THIS POINT = 4.84196 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789611 -1.115475 -0.402785 2 6 0 -1.589580 -1.547705 0.166487 3 6 0 -0.621271 -0.606902 0.545978 4 6 0 -0.902163 0.770686 0.422548 5 6 0 -2.131605 1.196601 -0.092075 6 6 0 -3.061700 0.251732 -0.534275 7 1 0 0.942993 -2.075118 0.927931 8 1 0 -3.515898 -1.848112 -0.753417 9 1 0 -1.391515 -2.611568 0.279509 10 6 0 0.769714 -0.988246 0.883037 11 6 0 0.262016 1.699170 0.625175 12 1 0 -2.346013 2.260079 -0.187649 13 1 0 -3.995033 0.578897 -0.989064 14 1 0 0.691074 1.656277 1.641924 15 8 0 1.265794 1.334257 -0.343456 16 8 0 3.187106 -0.570476 -0.102443 17 16 0 1.816540 -0.257832 -0.482035 18 1 0 0.046287 2.753659 0.366030 19 1 0 1.102447 -0.606461 1.864805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420847 1.402408 0.000000 4 C 2.793070 2.431676 1.411341 0.000000 5 C 2.423884 2.809246 2.437384 1.399202 0.000000 6 C 1.400207 2.428206 2.803550 2.418352 1.397639 7 H 4.077261 2.696643 2.179098 3.429084 4.604097 8 H 1.089583 2.155730 3.407037 3.882346 3.409387 9 H 2.158354 1.088029 2.164017 3.420463 3.897173 10 C 3.786598 2.528380 1.481172 2.470033 3.760592 11 C 4.276840 3.765767 2.470715 1.502815 2.548812 12 H 3.411368 3.898311 3.425277 2.162252 1.089078 13 H 2.160477 3.412322 3.891624 3.405183 2.158358 14 H 4.896796 4.200452 2.836428 2.193069 3.344483 15 O 4.738251 4.088876 2.849597 2.367364 3.409466 16 O 6.009024 4.883034 3.863354 4.335487 5.604583 17 S 4.685985 3.699460 2.668629 3.044251 4.225552 18 H 4.858354 4.606258 3.430945 2.198848 2.716156 19 H 4.533120 3.319222 2.170370 2.827561 4.188019 6 7 8 9 10 6 C 0.000000 7 H 4.856938 0.000000 8 H 2.159552 4.770762 0.000000 9 H 3.413246 2.481563 2.482500 0.000000 10 C 4.269198 1.101514 4.667314 2.769536 0.000000 11 C 3.806112 3.847160 5.362496 4.629915 2.747081 12 H 2.160050 5.554819 4.308824 4.986206 4.626633 13 H 1.088567 5.924758 2.485050 4.308903 5.353831 14 H 4.559814 3.807435 5.976371 4.940430 2.752380 15 O 4.464916 3.653007 5.758482 4.797802 2.672901 16 O 6.317442 2.891654 6.854661 5.027495 2.643763 17 S 4.905060 2.460410 5.571134 4.051128 1.868896 18 H 4.090205 4.943370 5.926097 5.555216 3.846101 19 H 4.881824 1.749317 5.452146 3.571199 1.104689 11 12 13 14 15 11 C 0.000000 12 H 2.788748 0.000000 13 H 4.688629 2.487550 0.000000 14 H 1.104404 3.596638 5.481098 0.000000 15 O 1.441867 3.731832 5.353847 2.091825 0.000000 16 O 3.773178 6.215682 7.327364 3.772455 2.716161 17 S 2.733554 4.873745 5.893349 3.072733 1.690347 18 H 1.107087 2.504652 4.785200 1.802193 2.001318 19 H 2.749353 4.931683 5.961035 2.310603 2.944398 16 17 18 19 16 O 0.000000 17 S 1.456121 0.000000 18 H 4.597182 3.594731 0.000000 19 H 2.866559 2.477726 3.827820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958621 0.7332042 0.6077287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0414421466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704742107893E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131043 -0.000059001 0.002266669 2 6 0.000166729 -0.000499973 -0.000873726 3 6 0.001019035 -0.000609482 -0.003790549 4 6 0.001969694 -0.000339738 -0.003685406 5 6 0.000807316 -0.000091024 -0.000130341 6 6 -0.000648903 -0.000009552 0.002578419 7 1 -0.000081264 -0.000233093 -0.000268834 8 1 -0.000210726 0.000029265 0.000418427 9 1 -0.000019550 -0.000039893 -0.000018971 10 6 -0.000022602 -0.002430178 -0.001973721 11 6 0.000907759 0.000751239 -0.001824077 12 1 0.000036779 -0.000009687 0.000084703 13 1 -0.000142935 0.000023053 0.000448655 14 1 -0.000178307 0.000138030 -0.000059159 15 8 0.005157208 0.002449913 0.002324359 16 8 -0.001556886 0.006609189 0.003411131 17 16 -0.005952657 -0.005316111 0.001364682 18 1 0.000018040 0.000037030 -0.000212743 19 1 -0.000137689 -0.000399985 -0.000059519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609189 RMS 0.001987910 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003179352 at pt 36 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 = 0.26863 NET REACTION COORDINATE UP TO THIS POINT = 5.11059 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793915 -1.115603 -0.395441 2 6 0 -1.589554 -1.549363 0.163422 3 6 0 -0.618674 -0.608961 0.534703 4 6 0 -0.896121 0.769439 0.411016 5 6 0 -2.129077 1.196295 -0.092933 6 6 0 -3.064307 0.251749 -0.525675 7 1 0 0.939189 -2.084124 0.918349 8 1 0 -3.525201 -1.847278 -0.737593 9 1 0 -1.392469 -2.613285 0.277584 10 6 0 0.768897 -0.996174 0.877245 11 6 0 0.264952 1.701026 0.619177 12 1 0 -2.344258 2.259867 -0.185851 13 1 0 -4.001702 0.580106 -0.971349 14 1 0 0.684661 1.661203 1.640273 15 8 0 1.278588 1.339417 -0.337806 16 8 0 3.183991 -0.554298 -0.094082 17 16 0 1.810220 -0.263659 -0.480946 18 1 0 0.047454 2.754708 0.357181 19 1 0 1.097330 -0.620990 1.863326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.419406 1.401718 0.000000 4 C 2.793811 2.432899 1.411475 0.000000 5 C 2.424539 2.809883 2.436020 1.398697 0.000000 6 C 1.399901 2.427705 2.801132 2.417938 1.397886 7 H 4.074327 2.692661 2.179502 3.430535 4.604139 8 H 1.089585 2.155762 3.405887 3.883114 3.409997 9 H 2.158718 1.088028 2.163836 3.421548 3.897791 10 C 3.785184 2.525441 1.480751 2.471243 3.761173 11 C 4.280130 3.769871 2.474665 1.503088 2.548182 12 H 3.411733 3.898949 3.424473 2.162112 1.089093 13 H 2.160058 3.411862 3.889338 3.404616 2.158246 14 H 4.894412 4.202484 2.841585 2.192073 3.337254 15 O 4.755599 4.101526 2.856055 2.369592 3.419449 16 O 6.011758 4.882949 3.854688 4.319111 5.594039 17 S 4.683073 3.691436 2.655240 3.031034 4.219014 18 H 4.859951 4.608944 3.433586 2.198755 2.714507 19 H 4.526418 3.312235 2.170266 2.831315 4.187980 6 7 8 9 10 6 C 0.000000 7 H 4.854841 0.000000 8 H 2.159455 4.767496 0.000000 9 H 3.413017 2.475322 2.483122 0.000000 10 C 4.268366 1.101964 4.665979 2.765167 0.000000 11 C 3.807237 3.856353 5.366241 4.634329 2.755983 12 H 2.160206 5.556127 4.309024 4.986811 4.628575 13 H 1.088648 5.922963 2.484731 4.308791 5.353557 14 H 4.553311 3.822752 5.973827 4.943949 2.766036 15 O 4.480965 3.662479 5.778516 4.810105 2.681626 16 O 6.314840 2.899055 6.862883 5.032053 2.640343 17 S 4.901903 2.455771 5.571394 4.043924 1.861616 18 H 4.089902 4.952211 5.927957 5.558333 3.854875 19 H 4.877317 1.748929 5.443928 3.561309 1.104983 11 12 13 14 15 11 C 0.000000 12 H 2.787176 0.000000 13 H 4.689410 2.487112 0.000000 14 H 1.104707 3.587126 5.472781 0.000000 15 O 1.440151 3.741033 5.372094 2.090237 0.000000 16 O 3.757128 6.203989 7.327391 3.763387 2.697428 17 S 2.730954 4.869800 5.893290 3.077587 1.694986 18 H 1.107337 2.502007 4.784303 1.802252 2.000436 19 H 2.762701 4.933862 5.956353 2.329903 2.953140 16 17 18 19 16 O 0.000000 17 S 1.456496 0.000000 18 H 4.581596 3.594488 0.000000 19 H 2.861826 2.476188 3.842662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003129 0.7343979 0.6075932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900470473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714022231930E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319205 -0.000036876 0.002021616 2 6 -0.000169310 -0.000430301 -0.000899957 3 6 0.000509234 -0.000607058 -0.002850687 4 6 0.001526408 -0.000363077 -0.003055200 5 6 0.000659041 -0.000127008 -0.000345571 6 6 -0.000835817 0.000054462 0.002413017 7 1 -0.000095736 -0.000196740 -0.000207832 8 1 -0.000208183 0.000034789 0.000369860 9 1 -0.000028765 -0.000037863 -0.000068178 10 6 -0.000367717 -0.002157923 -0.001441983 11 6 0.000814149 0.000367158 -0.001665584 12 1 0.000052111 -0.000008894 0.000011552 13 1 -0.000144025 0.000030065 0.000429771 14 1 -0.000152272 0.000100175 -0.000066786 15 8 0.004679208 0.001582590 0.002083637 16 8 -0.001050968 0.005934290 0.003016356 17 16 -0.003781275 -0.003822063 0.000513692 18 1 0.000036192 0.000005477 -0.000207666 19 1 -0.000123069 -0.000321202 -0.000050057 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934290 RMS 0.001616587 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003648017 at pt 36 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.37948 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799636 -1.115585 -0.387629 2 6 0 -1.590738 -1.551041 0.159934 3 6 0 -0.617252 -0.611408 0.524434 4 6 0 -0.890634 0.767835 0.399655 5 6 0 -2.126669 1.195850 -0.094602 6 6 0 -3.068041 0.252057 -0.516228 7 1 0 0.934671 -2.093006 0.909059 8 1 0 -3.536102 -1.846057 -0.721111 9 1 0 -1.394236 -2.615126 0.273704 10 6 0 0.767139 -1.004229 0.871757 11 6 0 0.267921 1.701878 0.612751 12 1 0 -2.341541 2.259597 -0.186586 13 1 0 -4.009754 0.581958 -0.951719 14 1 0 0.678136 1.665342 1.638159 15 8 0 1.291985 1.343286 -0.331933 16 8 0 3.181827 -0.537310 -0.085330 17 16 0 1.805669 -0.268639 -0.480475 18 1 0 0.049289 2.754704 0.347256 19 1 0 1.091946 -0.634831 1.861439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396740 0.000000 3 C 2.418440 1.401230 0.000000 4 C 2.794884 2.434090 1.411602 0.000000 5 C 2.425177 2.810235 2.434692 1.398310 0.000000 6 C 1.399651 2.427093 2.799092 2.417844 1.398104 7 H 4.072076 2.689350 2.179801 3.431565 4.603880 8 H 1.089579 2.155857 3.405206 3.884206 3.410603 9 H 2.158965 1.088041 2.163667 3.422558 3.898159 10 C 3.784222 2.522950 1.480364 2.472104 3.761425 11 C 4.283547 3.773744 2.478432 1.503362 2.547642 12 H 3.412056 3.899326 3.423652 2.161982 1.089123 13 H 2.159685 3.411319 3.887444 3.404361 2.158129 14 H 4.892063 4.204529 2.846403 2.190994 3.330138 15 O 4.773941 4.114505 2.863456 2.372802 3.430053 16 O 6.016950 4.885200 3.848416 4.303900 5.584269 17 S 4.683457 3.686497 2.645351 3.019761 4.213895 18 H 4.861643 4.611314 3.436042 2.198602 2.712943 19 H 4.520381 3.306259 2.170135 2.834591 4.187717 6 7 8 9 10 6 C 0.000000 7 H 4.853088 0.000000 8 H 2.159431 4.765108 0.000000 9 H 3.412675 2.469837 2.483689 0.000000 10 C 4.267711 1.102222 4.665167 2.761195 0.000000 11 C 3.808572 3.864389 5.370068 4.638345 2.763932 12 H 2.160251 5.556902 4.309186 4.987201 4.629961 13 H 1.088720 5.921594 2.484509 4.308589 5.353481 14 H 4.546714 3.837002 5.971256 4.947613 2.778832 15 O 4.498286 3.670946 5.799466 4.821992 2.689826 16 O 6.314240 2.908387 6.873690 5.038510 2.639082 17 S 4.901576 2.453112 5.575005 4.039082 1.856925 18 H 4.089816 4.959821 5.929877 5.560958 3.862640 19 H 4.872921 1.748725 5.436494 3.552967 1.105181 11 12 13 14 15 11 C 0.000000 12 H 2.785549 0.000000 13 H 4.690448 2.486531 0.000000 14 H 1.105022 3.577889 5.464203 0.000000 15 O 1.438653 3.750102 5.391864 2.088491 0.000000 16 O 3.740606 6.191974 7.329545 3.753740 2.677491 17 S 2.728141 4.865974 5.896163 3.082244 1.698305 18 H 1.107579 2.499238 4.783722 1.802385 1.999423 19 H 2.774608 4.935681 5.951620 2.347741 2.960379 16 17 18 19 16 O 0.000000 17 S 1.456755 0.000000 18 H 4.564788 3.593134 0.000000 19 H 2.857801 2.475492 3.856013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058241 0.7349238 0.6071128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1135347209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721836064884E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001426950 0.000022133 0.001819989 2 6 -0.000434854 -0.000356354 -0.000816710 3 6 0.000195225 -0.000604626 -0.002235975 4 6 0.001140845 -0.000397482 -0.002537036 5 6 0.000502056 -0.000143454 -0.000458747 6 6 -0.000953414 0.000132094 0.002204379 7 1 -0.000087295 -0.000159505 -0.000178043 8 1 -0.000200239 0.000040489 0.000326457 9 1 -0.000045434 -0.000033662 -0.000086744 10 6 -0.000446973 -0.001796135 -0.001249440 11 6 0.000667609 0.000089656 -0.001485775 12 1 0.000059185 -0.000007896 -0.000034653 13 1 -0.000135939 0.000037599 0.000397165 14 1 -0.000132565 0.000067928 -0.000070097 15 8 0.003997519 0.000963879 0.001790286 16 8 -0.000574530 0.005161749 0.002643141 17 16 -0.002055798 -0.002743520 0.000213586 18 1 0.000039310 -0.000016159 -0.000189254 19 1 -0.000107757 -0.000256733 -0.000052527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161749 RMS 0.001324353 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004428271 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 5.64847 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806755 -1.115262 -0.379230 2 6 0 -1.593208 -1.552677 0.156351 3 6 0 -0.616721 -0.614254 0.514619 4 6 0 -0.885841 0.765809 0.388435 5 6 0 -2.124555 1.195325 -0.096890 6 6 0 -3.072881 0.252769 -0.506126 7 1 0 0.930034 -2.101540 0.899241 8 1 0 -3.548563 -1.844331 -0.703801 9 1 0 -1.397280 -2.617035 0.268727 10 6 0 0.764970 -1.012101 0.865819 11 6 0 0.270634 1.701800 0.606042 12 1 0 -2.338127 2.259339 -0.189317 13 1 0 -4.018959 0.584556 -0.930734 14 1 0 0.671375 1.668575 1.635640 15 8 0 1.305213 1.345989 -0.326111 16 8 0 3.180892 -0.520077 -0.076206 17 16 0 1.803083 -0.272832 -0.480213 18 1 0 0.051320 2.753767 0.336778 19 1 0 1.086320 -0.648076 1.858812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417897 1.400900 0.000000 4 C 2.796007 2.435079 1.411709 0.000000 5 C 2.425681 2.810334 2.433533 1.398012 0.000000 6 C 1.399441 2.426509 2.797565 2.417973 1.398287 7 H 4.070728 2.686984 2.180000 3.432202 4.603488 8 H 1.089572 2.156000 3.404899 3.885345 3.411107 9 H 2.159118 1.088059 2.163531 3.423380 3.898293 10 C 3.783915 2.521224 1.480099 2.472658 3.761502 11 C 4.286832 3.777268 2.481907 1.503617 2.547069 12 H 3.412273 3.899469 3.422908 2.161843 1.089165 13 H 2.159392 3.410834 3.886054 3.404334 2.158032 14 H 4.889463 4.206317 2.850822 2.189847 3.323079 15 O 4.792584 4.127455 2.871099 2.376532 3.440719 16 O 6.024781 4.890028 3.844451 4.290420 5.575912 17 S 4.687270 3.684835 2.638506 3.010587 4.210553 18 H 4.863193 4.613295 3.438237 2.198389 2.711317 19 H 4.514768 3.300992 2.169872 2.837340 4.187197 6 7 8 9 10 6 C 0.000000 7 H 4.851923 0.000000 8 H 2.159440 4.763794 0.000000 9 H 3.412303 2.465699 2.484130 0.000000 10 C 4.267462 1.102379 4.665071 2.758198 0.000000 11 C 3.809947 3.871197 5.373733 4.641988 2.770761 12 H 2.160220 5.557256 4.309287 4.987386 4.630858 13 H 1.088778 5.920849 2.484405 4.308375 5.353774 14 H 4.539947 3.850059 5.968365 4.951185 2.790593 15 O 4.516109 3.678003 5.820648 4.833514 2.696878 16 O 6.315995 2.918712 6.887168 5.047362 2.639351 17 S 4.904279 2.451383 5.582089 4.037142 1.853645 18 H 4.089756 4.966136 5.931650 5.563145 3.869230 19 H 4.868614 1.748645 5.429563 3.545904 1.105358 11 12 13 14 15 11 C 0.000000 12 H 2.783717 0.000000 13 H 4.691537 2.485919 0.000000 14 H 1.105337 3.568834 5.455328 0.000000 15 O 1.437312 3.758570 5.412223 2.086692 0.000000 16 O 3.724487 6.180414 7.334050 3.744101 2.657598 17 S 2.725349 4.862729 5.902055 3.086529 1.700648 18 H 1.107806 2.496136 4.783224 1.802541 1.998376 19 H 2.785085 4.937077 5.946833 2.364077 2.966160 16 17 18 19 16 O 0.000000 17 S 1.456952 0.000000 18 H 4.547837 3.591162 0.000000 19 H 2.854455 2.474995 3.867861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126279 0.7347728 0.6062595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1144639074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000393 -0.000191 0.000039 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728426743153E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001457485 0.000087773 0.001662983 2 6 -0.000616383 -0.000281867 -0.000684432 3 6 0.000017817 -0.000585727 -0.001853082 4 6 0.000817158 -0.000414903 -0.002121368 5 6 0.000340248 -0.000139811 -0.000486120 6 6 -0.001000298 0.000202519 0.001968048 7 1 -0.000072925 -0.000128206 -0.000164553 8 1 -0.000188312 0.000045721 0.000293420 9 1 -0.000061916 -0.000027874 -0.000084261 10 6 -0.000420474 -0.001470889 -0.001190265 11 6 0.000493912 -0.000088288 -0.001295494 12 1 0.000056855 -0.000007445 -0.000055486 13 1 -0.000122062 0.000042799 0.000355882 14 1 -0.000117050 0.000042020 -0.000069735 15 8 0.003231851 0.000539902 0.001466077 16 8 -0.000163938 0.004343807 0.002329655 17 16 -0.000675401 -0.001921168 0.000151140 18 1 0.000033922 -0.000028508 -0.000164327 19 1 -0.000095518 -0.000209856 -0.000058081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343807 RMS 0.001090103 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005371905 at pt 36 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 = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 5.91746 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815170 -1.114541 -0.370109 2 6 0 -1.596924 -1.554210 0.152916 3 6 0 -0.616827 -0.617435 0.504772 4 6 0 -0.881842 0.763391 0.377314 5 6 0 -2.122930 1.194797 -0.099546 6 6 0 -3.078729 0.253938 -0.495569 7 1 0 0.925518 -2.109741 0.888200 8 1 0 -3.562512 -1.842053 -0.685332 9 1 0 -1.401820 -2.618930 0.263443 10 6 0 0.762676 -1.019743 0.858971 11 6 0 0.272834 1.700930 0.599190 12 1 0 -2.334450 2.259155 -0.193270 13 1 0 -4.029050 0.587878 -0.908971 14 1 0 0.664318 1.670834 1.632762 15 8 0 1.317578 1.347679 -0.320661 16 8 0 3.181354 -0.503217 -0.066594 17 16 0 1.802656 -0.276211 -0.479930 18 1 0 0.053176 2.752083 0.326198 19 1 0 1.080403 -0.661098 1.855285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417694 1.400693 0.000000 4 C 2.796968 2.435768 1.411792 0.000000 5 C 2.425993 2.810241 2.432639 1.397787 0.000000 6 C 1.399264 2.426042 2.796594 2.418219 1.398428 7 H 4.070198 2.685512 2.180097 3.432556 4.603113 8 H 1.089568 2.156165 3.404864 3.886328 3.411451 9 H 2.159197 1.088077 2.163432 3.423951 3.898240 10 C 3.784258 2.520294 1.479978 2.473054 3.761604 11 C 4.289777 3.780356 2.485000 1.503824 2.546388 12 H 3.412359 3.899428 3.422318 2.161700 1.089212 13 H 2.159192 3.410481 3.885192 3.404446 2.157965 14 H 4.886373 4.207620 2.854797 2.188655 3.316060 15 O 4.810881 4.139994 2.878356 2.380338 3.450995 16 O 6.035241 4.897419 3.842614 4.279125 5.569540 17 S 4.694590 3.686587 2.634382 3.003693 4.209369 18 H 4.864467 4.614868 3.440122 2.198128 2.709582 19 H 4.509266 3.296026 2.169419 2.839713 4.186533 6 7 8 9 10 6 C 0.000000 7 H 4.851370 0.000000 8 H 2.159453 4.763410 0.000000 9 H 3.411963 2.462945 2.484411 0.000000 10 C 4.267720 1.102483 4.665652 2.756283 0.000000 11 C 3.811202 3.876950 5.377044 4.645254 2.776597 12 H 2.160146 5.557358 4.309312 4.987394 4.631476 13 H 1.088819 5.920703 2.484399 4.308191 5.354503 14 H 4.532967 3.862039 5.964899 4.954396 2.801362 15 O 4.533694 3.683586 5.841460 4.844615 2.702616 16 O 6.320281 2.929393 6.903263 5.058721 2.640734 17 S 4.910115 2.450098 5.592770 4.038516 1.851231 18 H 4.089604 4.971334 5.933167 5.564956 3.874778 19 H 4.864379 1.748659 5.422734 3.539562 1.105539 11 12 13 14 15 11 C 0.000000 12 H 2.781643 0.000000 13 H 4.692509 2.485370 0.000000 14 H 1.105638 3.559933 5.446182 0.000000 15 O 1.436107 3.766209 5.432296 2.084955 0.000000 16 O 3.709585 6.170158 7.340982 3.734941 2.638945 17 S 2.722856 4.860649 5.910967 3.090350 1.702259 18 H 1.108015 2.492706 4.782676 1.802693 1.997371 19 H 2.794480 4.938186 5.942017 2.379191 2.970888 16 17 18 19 16 O 0.000000 17 S 1.457115 0.000000 18 H 4.531751 3.589023 0.000000 19 H 2.851761 2.474472 3.878544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206952 0.7339578 0.6050179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0930142149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 -0.000098 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733999651263E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001424865 0.000140013 0.001535437 2 6 -0.000719802 -0.000211087 -0.000543486 3 6 -0.000075837 -0.000547126 -0.001607034 4 6 0.000554070 -0.000407458 -0.001784167 5 6 0.000186216 -0.000124091 -0.000452002 6 6 -0.000991976 0.000251950 0.001728445 7 1 -0.000059256 -0.000103334 -0.000160838 8 1 -0.000172633 0.000049801 0.000268448 9 1 -0.000073601 -0.000021687 -0.000071562 10 6 -0.000360195 -0.001210625 -0.001182612 11 6 0.000324984 -0.000190187 -0.001111917 12 1 0.000047870 -0.000007199 -0.000058382 13 1 -0.000106058 0.000044907 0.000311370 14 1 -0.000103206 0.000021979 -0.000066756 15 8 0.002485444 0.000262031 0.001129831 16 8 0.000157131 0.003534208 0.002096314 17 16 0.000391967 -0.001269696 0.000171334 18 1 0.000025409 -0.000033660 -0.000138111 19 1 -0.000085662 -0.000178739 -0.000064312 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534208 RMS 0.000908533 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386308 at pt 36 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 = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.18639 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824658 -1.113417 -0.360234 2 6 0 -1.601731 -1.555580 0.149798 3 6 0 -0.617378 -0.620822 0.494624 4 6 0 -0.878708 0.760686 0.366351 5 6 0 -2.121970 1.194327 -0.102278 6 6 0 -3.085420 0.255535 -0.484764 7 1 0 0.921207 -2.117670 0.875336 8 1 0 -3.577693 -1.839270 -0.665574 9 1 0 -1.407797 -2.620726 0.258412 10 6 0 0.760411 -1.027166 0.850926 11 6 0 0.274369 1.699432 0.592325 12 1 0 -2.330971 2.259081 -0.197660 13 1 0 -4.039733 0.591790 -0.887002 14 1 0 0.657076 1.672086 1.629545 15 8 0 1.328519 1.348527 -0.315952 16 8 0 3.183220 -0.487400 -0.056297 17 16 0 1.804477 -0.278699 -0.479527 18 1 0 0.054623 2.749866 0.315907 19 1 0 1.074238 -0.674322 1.850756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396851 0.000000 3 C 2.417750 1.400581 0.000000 4 C 2.797661 2.436133 1.411847 0.000000 5 C 2.426107 2.810014 2.432048 1.397626 0.000000 6 C 1.399119 2.425725 2.796147 2.418502 1.398521 7 H 4.070216 2.684691 2.180077 3.432738 4.602823 8 H 1.089567 2.156325 3.405016 3.887050 3.411619 9 H 2.159213 1.088092 2.163371 3.424257 3.898047 10 C 3.785111 2.520023 1.479989 2.473446 3.761881 11 C 4.292255 3.782946 2.487637 1.503959 2.545593 12 H 3.412315 3.899250 3.421915 2.161565 1.089256 13 H 2.159079 3.410279 3.884821 3.404629 2.157929 14 H 4.882696 4.208288 2.858270 2.187451 3.309164 15 O 4.828251 4.151762 2.884768 2.383893 3.460536 16 O 6.048047 4.907060 3.842637 4.270317 5.565551 17 S 4.705303 3.691710 2.632755 2.999219 4.210595 18 H 4.865427 4.616055 3.441666 2.197837 2.707791 19 H 4.503629 3.291000 2.168760 2.841954 4.185921 6 7 8 9 10 6 C 0.000000 7 H 4.851292 0.000000 8 H 2.159452 4.763612 0.000000 9 H 3.411687 2.461284 2.484526 0.000000 10 C 4.268466 1.102565 4.666736 2.755291 0.000000 11 C 3.812235 3.881850 5.379879 4.648112 2.781626 12 H 2.160050 5.557331 4.309262 4.987261 4.632018 13 H 1.088841 5.920973 2.484465 4.308053 5.355631 14 H 4.525837 3.873093 5.960744 4.957010 2.811207 15 O 4.550383 3.687762 5.861331 4.855130 2.707077 16 O 6.327036 2.939800 6.921612 5.072234 2.642803 17 S 4.918997 2.449007 5.606937 4.043309 1.849428 18 H 4.089331 4.975624 5.934407 5.566438 3.879478 19 H 4.860251 1.748747 5.415670 3.533347 1.105733 11 12 13 14 15 11 C 0.000000 12 H 2.779403 0.000000 13 H 4.693267 2.484938 0.000000 14 H 1.105911 3.551291 5.436917 0.000000 15 O 1.435038 3.772926 5.451319 2.083383 0.000000 16 O 3.696533 6.161935 7.350222 3.726506 2.622587 17 S 2.720864 4.860217 5.922717 3.093587 1.703279 18 H 1.108200 2.489112 4.782052 1.802833 1.996449 19 H 2.803238 4.939262 5.937259 2.393447 2.975097 16 17 18 19 16 O 0.000000 17 S 1.457262 0.000000 18 H 4.517360 3.587048 0.000000 19 H 2.849490 2.473860 3.888501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298178 0.7325311 0.6034039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0496798979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738753962703E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345454 0.000170425 0.001420491 2 6 -0.000758379 -0.000148650 -0.000417800 3 6 -0.000122644 -0.000493639 -0.001431387 4 6 0.000349412 -0.000378903 -0.001503870 5 6 0.000053568 -0.000104524 -0.000380719 6 6 -0.000947940 0.000275576 0.001509049 7 1 -0.000048136 -0.000083306 -0.000162619 8 1 -0.000153981 0.000052101 0.000247257 9 1 -0.000078877 -0.000015919 -0.000056588 10 6 -0.000295996 -0.001009405 -0.001192554 11 6 0.000184751 -0.000239601 -0.000949129 12 1 0.000035954 -0.000006736 -0.000051248 13 1 -0.000091019 0.000044252 0.000268728 14 1 -0.000089217 0.000007135 -0.000062015 15 8 0.001832628 0.000091908 0.000800160 16 8 0.000376257 0.002787235 0.001948009 17 16 0.001158785 -0.000754753 0.000199074 18 1 0.000017032 -0.000033892 -0.000113907 19 1 -0.000076744 -0.000159305 -0.000070932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787235 RMS 0.000776198 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007340267 at pt 36 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.45527 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834867 -1.111959 -0.349740 2 6 0 -1.607358 -1.556749 0.147075 3 6 0 -0.618235 -0.624254 0.484148 4 6 0 -0.876442 0.757847 0.355713 5 6 0 -2.121766 1.193949 -0.104795 6 6 0 -3.092722 0.257463 -0.473887 7 1 0 0.917127 -2.125341 0.860283 8 1 0 -3.593624 -1.836115 -0.644773 9 1 0 -1.414882 -2.622352 0.253916 10 6 0 0.758263 -1.034358 0.841570 11 6 0 0.275227 1.697483 0.585552 12 1 0 -2.328064 2.259120 -0.201819 13 1 0 -4.050699 0.596078 -0.865305 14 1 0 0.649942 1.672360 1.625993 15 8 0 1.337695 1.348731 -0.312352 16 8 0 3.186280 -0.473200 -0.045082 17 16 0 1.808419 -0.280250 -0.479014 18 1 0 0.055576 2.747333 0.306211 19 1 0 1.067992 -0.688048 1.845181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417991 1.400546 0.000000 4 C 2.798083 2.436211 1.411868 0.000000 5 C 2.426051 2.809696 2.431732 1.397528 0.000000 6 C 1.399006 2.425544 2.796129 2.418784 1.398567 7 H 4.070449 2.684211 2.179926 3.432820 4.602600 8 H 1.089567 2.156460 3.405290 3.887504 3.411631 9 H 2.159176 1.088104 2.163341 3.424328 3.897757 10 C 3.786268 2.520195 1.480096 2.473927 3.762383 11 C 4.294231 3.785025 2.489784 1.504022 2.544739 12 H 3.412170 3.898974 3.421683 2.161451 1.089294 13 H 2.159038 3.410204 3.884848 3.404844 2.157918 14 H 4.878509 4.208295 2.861209 2.186273 3.302554 15 O 4.844241 4.162478 2.890112 2.387018 3.469136 16 O 6.062594 4.918330 3.844117 4.264014 5.564018 17 S 4.718957 3.699860 2.633376 2.997147 4.214220 18 H 4.866115 4.616903 3.442860 2.197536 2.706057 19 H 4.497743 3.285682 2.167913 2.844284 4.185555 6 7 8 9 10 6 C 0.000000 7 H 4.851458 0.000000 8 H 2.159438 4.764002 0.000000 9 H 3.411477 2.460278 2.484497 0.000000 10 C 4.269580 1.102648 4.668078 2.754927 0.000000 11 C 3.813023 3.886065 5.382195 4.650530 2.786005 12 H 2.159943 5.557231 4.309153 4.987019 4.632609 13 H 1.088847 5.921408 2.484575 4.307955 5.357038 14 H 4.518734 3.883327 5.955973 4.958895 2.820172 15 O 4.565693 3.690681 5.879766 4.864858 2.710422 16 O 6.335898 2.949290 6.941488 5.087135 2.645055 17 S 4.930552 2.447954 5.624078 4.051209 1.848093 18 H 4.088984 4.979178 5.935404 5.567629 3.883499 19 H 4.856296 1.748884 5.408196 3.526800 1.105937 11 12 13 14 15 11 C 0.000000 12 H 2.777141 0.000000 13 H 4.693795 2.484632 0.000000 14 H 1.106146 3.543120 5.427796 0.000000 15 O 1.434120 3.778732 5.468733 2.082047 0.000000 16 O 3.685621 6.156145 7.361385 3.718727 2.609239 17 S 2.719450 4.861659 5.936871 3.096095 1.703800 18 H 1.108360 2.485596 4.781406 1.802959 1.995630 19 H 2.811744 4.940567 5.932682 2.407142 2.979288 16 17 18 19 16 O 0.000000 17 S 1.457404 0.000000 18 H 4.505169 3.585428 0.000000 19 H 2.847174 2.473138 3.898109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396580 0.7306008 0.6014783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9870526387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 -0.000109 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742878070398E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236298 0.000180348 0.001307579 2 6 -0.000748040 -0.000098148 -0.000319331 3 6 -0.000143950 -0.000433428 -0.001289812 4 6 0.000199671 -0.000337985 -0.001268308 5 6 -0.000048534 -0.000085673 -0.000291833 6 6 -0.000884444 0.000276668 0.001324671 7 1 -0.000039688 -0.000066554 -0.000166055 8 1 -0.000134200 0.000052231 0.000226731 9 1 -0.000078343 -0.000011062 -0.000043774 10 6 -0.000239057 -0.000855161 -0.001201376 11 6 0.000084319 -0.000255441 -0.000815086 12 1 0.000024132 -0.000005887 -0.000039798 13 1 -0.000078527 0.000041655 0.000231626 14 1 -0.000074603 -0.000003233 -0.000056344 15 8 0.001310108 -0.000004231 0.000494911 16 8 0.000493986 0.002148139 0.001872421 17 16 0.001651205 -0.000363878 0.000204759 18 1 0.000010301 -0.000031268 -0.000093412 19 1 -0.000068038 -0.000147092 -0.000077569 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148139 RMS 0.000684526 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008117649 at pt 36 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 = 0.26891 NET REACTION COORDINATE UP TO THIS POINT = 6.72418 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845383 -1.110282 -0.338888 2 6 0 -1.613468 -1.557708 0.144722 3 6 0 -0.619292 -0.627583 0.473473 4 6 0 -0.874954 0.755027 0.345590 5 6 0 -2.122297 1.193672 -0.106843 6 6 0 -3.100370 0.259593 -0.463047 7 1 0 0.913286 -2.132734 0.843019 8 1 0 -3.609717 -1.832753 -0.623458 9 1 0 -1.422603 -2.623770 0.249970 10 6 0 0.756276 -1.041292 0.830974 11 6 0 0.275530 1.695257 0.578927 12 1 0 -2.325937 2.259258 -0.205252 13 1 0 -4.061674 0.600520 -0.844154 14 1 0 0.643287 1.671763 1.622092 15 8 0 1.345037 1.348483 -0.310131 16 8 0 3.190145 -0.460918 -0.032758 17 16 0 1.814129 -0.280908 -0.478461 18 1 0 0.056085 2.744675 0.297277 19 1 0 1.061894 -0.702379 1.838596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397027 0.000000 3 C 2.418348 1.400569 0.000000 4 C 2.798298 2.436081 1.411852 0.000000 5 C 2.425882 2.809321 2.431617 1.397487 0.000000 6 C 1.398925 2.425458 2.796408 2.419054 1.398575 7 H 4.070614 2.683795 2.179642 3.432841 4.602388 8 H 1.089565 2.156563 3.405633 3.887748 3.411533 9 H 2.159097 1.088115 2.163336 3.424227 3.897403 10 C 3.787517 2.520578 1.480253 2.474524 3.763077 11 C 4.295757 3.786638 2.491468 1.504026 2.543903 12 H 3.411962 3.898631 3.421572 2.161363 1.089324 13 H 2.159050 3.410210 3.885147 3.405076 2.157925 14 H 4.874016 4.207737 2.863638 2.185159 3.296398 15 O 4.858597 4.172001 2.894385 2.389670 3.476736 16 O 6.078073 4.930430 3.846538 4.259894 5.564637 17 S 4.734806 3.710391 2.635887 2.997230 4.219945 18 H 4.866612 4.617486 3.443734 2.197241 2.704490 19 H 4.491618 3.279994 2.166920 2.846837 4.185548 6 7 8 9 10 6 C 0.000000 7 H 4.851646 0.000000 8 H 2.159416 4.764252 0.000000 9 H 3.411316 2.459512 2.484362 0.000000 10 C 4.270891 1.102743 4.669441 2.754871 0.000000 11 C 3.813600 3.889729 5.384026 4.652511 2.789865 12 H 2.159830 5.557070 4.309007 4.986702 4.633296 13 H 1.088842 5.921778 2.484710 4.307882 5.358567 14 H 4.511873 3.892821 5.950813 4.960063 2.828304 15 O 4.579379 3.692566 5.896442 4.873637 2.712893 16 O 6.346248 2.957371 6.961967 5.102480 2.646995 17 S 4.944156 2.446853 5.643346 4.061533 1.847121 18 H 4.088634 4.982143 5.936219 5.568568 3.886984 19 H 4.852566 1.749049 5.400316 3.519688 1.106150 11 12 13 14 15 11 C 0.000000 12 H 2.775007 0.000000 13 H 4.694140 2.484430 0.000000 14 H 1.106341 3.535623 5.419095 0.000000 15 O 1.433360 3.783723 5.484264 2.080973 0.000000 16 O 3.676714 6.152745 7.373865 3.711245 2.599094 17 S 2.718563 4.864898 5.952790 3.097760 1.703906 18 H 1.108495 2.482376 4.780816 1.803076 1.994917 19 H 2.820247 4.942268 5.928376 2.420467 2.983829 16 17 18 19 16 O 0.000000 17 S 1.457557 0.000000 18 H 4.495229 3.584221 0.000000 19 H 2.844243 2.472296 3.907621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498374 0.7283205 0.5993396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9101385172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000525 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746530409575E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113270 0.000176519 0.001193775 2 6 -0.000705369 -0.000060662 -0.000251106 3 6 -0.000150306 -0.000374158 -0.001166993 4 6 0.000097669 -0.000293480 -0.001071292 5 6 -0.000118151 -0.000068869 -0.000198789 6 6 -0.000812575 0.000263394 0.001178808 7 1 -0.000033487 -0.000052240 -0.000168236 8 1 -0.000115349 0.000050267 0.000205766 9 1 -0.000073761 -0.000007336 -0.000034805 10 6 -0.000192340 -0.000737014 -0.001198149 11 6 0.000022695 -0.000251621 -0.000711145 12 1 0.000014140 -0.000004702 -0.000027261 13 1 -0.000068573 0.000038054 0.000201633 14 1 -0.000059922 -0.000009928 -0.000050735 15 8 0.000918034 -0.000056082 0.000226924 16 8 0.000524940 0.001640647 0.001844092 17 16 0.001919615 -0.000086778 0.000187992 18 1 0.000005592 -0.000027458 -0.000077095 19 1 -0.000059582 -0.000138552 -0.000083383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919615 RMS 0.000620853 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008705609 at pt 36 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 6.99317 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855834 -1.108489 -0.327968 2 6 0 -1.619740 -1.558477 0.142631 3 6 0 -0.620462 -0.630716 0.462768 4 6 0 -0.874087 0.752333 0.336118 5 6 0 -2.123450 1.193493 -0.108244 6 6 0 -3.108123 0.261818 -0.452273 7 1 0 0.909672 -2.139829 0.823822 8 1 0 -3.625461 -1.829322 -0.602218 9 1 0 -1.430497 -2.624983 0.246392 10 6 0 0.754459 -1.047961 0.819342 11 6 0 0.275471 1.692894 0.572446 12 1 0 -2.324627 2.259480 -0.207638 13 1 0 -4.072453 0.604954 -0.823593 14 1 0 0.637439 1.670468 1.617824 15 8 0 1.350691 1.347929 -0.309418 16 8 0 3.194370 -0.450505 -0.019229 17 16 0 1.821141 -0.280814 -0.477942 18 1 0 0.056270 2.742025 0.289107 19 1 0 1.056132 -0.717266 1.831115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418764 1.400637 0.000000 4 C 2.798390 2.435832 1.411804 0.000000 5 C 2.425652 2.808915 2.431619 1.397494 0.000000 6 C 1.398872 2.425421 2.796851 2.419315 1.398556 7 H 4.070543 2.683266 2.179241 3.432820 4.602132 8 H 1.089559 2.156635 3.406005 3.887863 3.411372 9 H 2.158988 1.088124 2.163348 3.424018 3.897013 10 C 3.788694 2.520989 1.480421 2.475222 3.763894 11 C 4.296925 3.787872 2.492767 1.503991 2.543140 12 H 3.411726 3.898249 3.421528 2.161303 1.089348 13 H 2.159096 3.410253 3.885595 3.405319 2.157943 14 H 4.869462 4.206796 2.865644 2.184137 3.290794 15 O 4.871261 4.180311 2.897715 2.391880 3.483386 16 O 6.093704 4.942616 3.849382 4.257397 5.566854 17 S 4.752014 3.722525 2.639847 2.999057 4.227300 18 H 4.866990 4.617876 3.444344 2.196964 2.703149 19 H 4.485328 3.273973 2.165832 2.849645 4.185911 6 7 8 9 10 6 C 0.000000 7 H 4.851702 0.000000 8 H 2.159395 4.764183 0.000000 9 H 3.411185 2.458697 2.484167 0.000000 10 C 4.272244 1.102854 4.670660 2.754869 0.000000 11 C 3.814019 3.892964 5.385454 4.654105 2.793326 12 H 2.159715 5.556845 4.308847 4.986340 4.634072 13 H 1.088831 5.921941 2.484856 4.307818 5.360079 14 H 4.505423 3.901656 5.945539 4.960653 2.835687 15 O 4.591413 3.693669 5.911239 4.881389 2.714752 16 O 6.357386 2.963848 6.982200 5.117450 2.648267 17 S 4.959109 2.445671 5.663815 4.073443 1.846422 18 H 4.088332 4.984649 5.936903 5.569297 3.890066 19 H 4.849071 1.749221 5.392132 3.511987 1.106367 11 12 13 14 15 11 C 0.000000 12 H 2.773096 0.000000 13 H 4.694357 2.484302 0.000000 14 H 1.106498 3.528892 5.411000 0.000000 15 O 1.432754 3.788040 5.497898 2.080150 0.000000 16 O 3.669361 6.151328 7.386996 3.703561 2.591857 17 S 2.718075 4.869656 5.969800 3.098530 1.703680 18 H 1.108606 2.479571 4.780327 1.803186 1.994308 19 H 2.828877 4.944396 5.924367 2.433530 2.988925 16 17 18 19 16 O 0.000000 17 S 1.457728 0.000000 18 H 4.487203 3.583391 0.000000 19 H 2.840245 2.471330 3.917168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600400 0.7258509 0.5970957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8251064723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000054 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) = -0.749827548847E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988619 0.000166145 0.001080774 2 6 -0.000645445 -0.000034654 -0.000210204 3 6 -0.000147165 -0.000320588 -0.001057886 4 6 0.000032925 -0.000251400 -0.000907631 5 6 -0.000159642 -0.000054016 -0.000109649 6 6 -0.000739099 0.000244362 0.001066657 7 1 -0.000028990 -0.000040131 -0.000167756 8 1 -0.000098672 0.000046796 0.000184657 9 1 -0.000067053 -0.000004690 -0.000029695 10 6 -0.000155348 -0.000646121 -0.001178549 11 6 -0.000008415 -0.000237727 -0.000633539 12 1 0.000006553 -0.000003353 -0.000015167 13 1 -0.000060373 0.000034233 0.000178461 14 1 -0.000046014 -0.000013808 -0.000046015 15 8 0.000633682 -0.000085853 0.000001128 16 8 0.000493708 0.001263530 0.001835424 17 16 0.002027048 0.000092378 0.000161221 18 1 0.000002694 -0.000023581 -0.000064651 19 1 -0.000051775 -0.000131521 -0.000087579 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027048 RMS 0.000573640 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 23 Maximum DWI gradient std dev = 0.009190205 at pt 36 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 7.26225 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865960 -1.106650 -0.317221 2 6 0 -1.625931 -1.559087 0.140650 3 6 0 -0.621675 -0.633620 0.452161 4 6 0 -0.873665 0.749819 0.327353 5 6 0 -2.125076 1.193410 -0.108892 6 6 0 -3.115800 0.264074 -0.441539 7 1 0 0.906258 -2.146630 0.803114 8 1 0 -3.640516 -1.825903 -0.581529 9 1 0 -1.438220 -2.626017 0.242915 10 6 0 0.752802 -1.054383 0.806933 11 6 0 0.275239 1.690489 0.566063 12 1 0 -2.324054 2.259779 -0.208801 13 1 0 -4.082915 0.609306 -0.803513 14 1 0 0.632609 1.668664 1.613168 15 8 0 1.354899 1.347142 -0.310225 16 8 0 3.198580 -0.441659 -0.004508 17 16 0 1.829010 -0.280163 -0.477499 18 1 0 0.056268 2.739457 0.281591 19 1 0 1.050800 -0.732590 1.822900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419198 1.400735 0.000000 4 C 2.798426 2.435530 1.411728 0.000000 5 C 2.425404 2.808498 2.431673 1.397538 0.000000 6 C 1.398841 2.425401 2.797358 2.419568 1.398519 7 H 4.070177 2.682545 2.178749 3.432767 4.601805 8 H 1.089550 2.156684 3.406384 3.887913 3.411187 9 H 2.158859 1.088133 2.163371 3.423758 3.896609 10 C 3.789709 2.521315 1.480572 2.475992 3.764770 11 C 4.297826 3.788822 2.493775 1.503936 2.542472 12 H 3.411489 3.897849 3.421508 2.161266 1.089365 13 H 2.159158 3.410300 3.886099 3.405567 2.157964 14 H 4.865054 4.205673 2.867347 2.183222 3.285754 15 O 4.882294 4.187457 2.900257 2.393699 3.489182 16 O 6.108899 4.954353 3.852239 4.255929 5.570069 17 S 4.769854 3.735555 2.644817 3.002182 4.235810 18 H 4.867292 4.618132 3.444757 2.196709 2.702036 19 H 4.478956 3.267713 2.164692 2.852676 4.186584 6 7 8 9 10 6 C 0.000000 7 H 4.851557 0.000000 8 H 2.159381 4.763744 0.000000 9 H 3.411067 2.457684 2.483948 0.000000 10 C 4.273534 1.102980 4.671649 2.754764 0.000000 11 C 3.814324 3.895877 5.386568 4.655383 2.796500 12 H 2.159599 5.556557 4.308688 4.985956 4.634914 13 H 1.088817 5.921848 2.485002 4.307753 5.361488 14 H 4.499474 3.909928 5.940394 4.960868 2.842437 15 O 4.601894 3.694217 5.924186 4.888094 2.716226 16 O 6.368709 2.968824 7.001594 5.131525 2.648716 17 S 4.974799 2.444409 5.684703 4.086174 1.845916 18 H 4.088087 4.986814 5.937482 5.569857 3.892861 19 H 4.845779 1.749389 5.383777 3.503803 1.106590 11 12 13 14 15 11 C 0.000000 12 H 2.771431 0.000000 13 H 4.694487 2.484217 0.000000 14 H 1.106624 3.522903 5.403587 0.000000 15 O 1.432283 3.791818 5.509769 2.079548 0.000000 16 O 3.662995 6.151341 7.400210 3.695206 2.586974 17 S 2.717848 4.875596 5.987345 3.098417 1.703197 18 H 1.108696 2.477198 4.779941 1.803293 1.993798 19 H 2.837683 4.946890 5.920621 2.446404 2.994659 16 17 18 19 16 O 0.000000 17 S 1.457918 0.000000 18 H 4.480567 3.582867 0.000000 19 H 2.834963 2.470250 3.926810 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700590 0.7233241 0.5948381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7376234180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000498 -0.000210 -0.000074 Rot= 1.000000 -0.000089 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752847435165E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870203 0.000154347 0.000971346 2 6 -0.000579596 -0.000017189 -0.000190684 3 6 -0.000138184 -0.000274632 -0.000960739 4 6 -0.000005752 -0.000214514 -0.000771656 5 6 -0.000179991 -0.000040654 -0.000028439 6 6 -0.000667986 0.000225288 0.000980133 7 1 -0.000025715 -0.000030159 -0.000164473 8 1 -0.000084465 0.000042609 0.000164135 9 1 -0.000059695 -0.000002892 -0.000027688 10 6 -0.000126447 -0.000575398 -0.001143203 11 6 -0.000018995 -0.000219889 -0.000576176 12 1 0.000001230 -0.000002023 -0.000004133 13 1 -0.000053227 0.000030684 0.000160815 14 1 -0.000033469 -0.000015684 -0.000042499 15 8 0.000428425 -0.000107124 -0.000184135 16 8 0.000426468 0.000998450 0.001826086 17 16 0.002031381 0.000193948 0.000136541 18 1 0.000001186 -0.000020189 -0.000055400 19 1 -0.000044965 -0.000124979 -0.000089834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031381 RMS 0.000535401 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009668173 at pt 36 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.53141 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875612 -1.104793 -0.306816 2 6 0 -1.631888 -1.559569 0.138630 3 6 0 -0.622883 -0.636298 0.441730 4 6 0 -0.873538 0.747497 0.319296 5 6 0 -2.127031 1.193424 -0.108740 6 6 0 -3.123283 0.266342 -0.430798 7 1 0 0.903004 -2.153156 0.781329 8 1 0 -3.654705 -1.822522 -0.561717 9 1 0 -1.445567 -2.626905 0.239270 10 6 0 0.751284 -1.060596 0.793997 11 6 0 0.274982 1.688099 0.559723 12 1 0 -2.324089 2.260161 -0.208662 13 1 0 -4.092997 0.613568 -0.783756 14 1 0 0.628902 1.666523 1.608108 15 8 0 1.357897 1.346139 -0.312495 16 8 0 3.202518 -0.433976 0.011309 17 16 0 1.837386 -0.279153 -0.477129 18 1 0 0.056196 2.736997 0.274571 19 1 0 1.045909 -0.748227 1.814127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419628 1.400853 0.000000 4 C 2.798446 2.435218 1.411633 0.000000 5 C 2.425162 2.808082 2.431741 1.397609 0.000000 6 C 1.398829 2.425377 2.797868 2.419815 1.398471 7 H 4.069529 2.681620 2.178191 3.432691 4.601405 8 H 1.089539 2.156715 3.406755 3.887940 3.410998 9 H 2.158718 1.088141 2.163403 3.423480 3.896205 10 C 3.790530 2.521505 1.480694 2.476810 3.765666 11 C 4.298532 3.789567 2.494576 1.503873 2.541891 12 H 3.411265 3.897447 3.421490 2.161248 1.089378 13 H 2.159227 3.410334 3.886602 3.405815 2.157986 14 H 4.860940 4.204545 2.868865 2.182423 3.281243 15 O 4.891799 4.193502 2.902137 2.395168 3.494218 16 O 6.123305 4.965345 3.854852 4.254993 5.573772 17 S 4.787801 3.748931 2.650429 3.006229 4.245091 18 H 4.867532 4.618288 3.445027 2.196478 2.701116 19 H 4.472568 3.261313 2.163531 2.855869 4.187478 6 7 8 9 10 6 C 0.000000 7 H 4.851206 0.000000 8 H 2.159375 4.762962 0.000000 9 H 3.410953 2.456430 2.483728 0.000000 10 C 4.274711 1.103117 4.672391 2.754487 0.000000 11 C 3.814542 3.898559 5.387442 4.656419 2.799478 12 H 2.159484 5.556220 4.308537 4.985565 4.635804 13 H 1.088802 5.921509 2.485143 4.307683 5.362759 14 H 4.494056 3.917734 5.935559 4.960913 2.848671 15 O 4.610958 3.694380 5.935378 4.893764 2.717476 16 O 6.379785 2.972588 7.019824 5.144472 2.648359 17 S 4.990786 2.443087 5.705454 4.099139 1.845544 18 H 4.087881 4.988736 5.937962 5.570277 3.895467 19 H 4.842644 1.749548 5.375362 3.495290 1.106816 11 12 13 14 15 11 C 0.000000 12 H 2.769989 0.000000 13 H 4.694549 2.484157 0.000000 14 H 1.106723 3.517558 5.396856 0.000000 15 O 1.431924 3.795160 5.520054 2.079133 0.000000 16 O 3.657107 6.152248 7.413097 3.685832 2.583851 17 S 2.717766 4.882425 6.005032 3.097467 1.702524 18 H 1.108768 2.475206 4.779625 1.803393 1.993379 19 H 2.846672 4.949642 5.917080 2.459137 3.001037 16 17 18 19 16 O 0.000000 17 S 1.458125 0.000000 18 H 4.474787 3.582577 0.000000 19 H 2.828404 2.469073 3.936566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2797856 0.7208310 0.5926310 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6519316466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755640691096E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000762040 0.000143763 0.000867669 2 6 -0.000514984 -0.000005459 -0.000186025 3 6 -0.000126149 -0.000236193 -0.000874292 4 6 -0.000027579 -0.000183405 -0.000657851 5 6 -0.000185997 -0.000028489 0.000043299 6 6 -0.000601448 0.000208794 0.000911510 7 1 -0.000023286 -0.000022139 -0.000158901 8 1 -0.000072536 0.000038328 0.000144792 9 1 -0.000052588 -0.000001649 -0.000027830 10 6 -0.000103889 -0.000519358 -0.001095440 11 6 -0.000017395 -0.000201683 -0.000533044 12 1 -0.000002251 -0.000000827 0.000005645 13 1 -0.000046755 0.000027605 0.000147215 14 1 -0.000022515 -0.000016253 -0.000040098 15 8 0.000278067 -0.000126677 -0.000333725 16 8 0.000344091 0.000820754 0.001805556 17 16 0.001975893 0.000238890 0.000120391 18 1 0.000000639 -0.000017435 -0.000048582 19 1 -0.000039279 -0.000118568 -0.000090290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975893 RMS 0.000502274 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010199754 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 7.80062 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884721 -1.102923 -0.296867 2 6 0 -1.637530 -1.559944 0.136446 3 6 0 -0.624052 -0.638775 0.431516 4 6 0 -0.873593 0.745360 0.311925 5 6 0 -2.129199 1.193538 -0.107777 6 6 0 -3.130505 0.268627 -0.420013 7 1 0 0.899868 -2.159438 0.758849 8 1 0 -3.667967 -1.819178 -0.542983 9 1 0 -1.452440 -2.627675 0.235235 10 6 0 0.749884 -1.066640 0.780749 11 6 0 0.274800 1.685748 0.553375 12 1 0 -2.324599 2.260638 -0.207198 13 1 0 -4.102673 0.617766 -0.764181 14 1 0 0.626348 1.664176 1.602637 15 8 0 1.359882 1.344902 -0.316142 16 8 0 3.206037 -0.427054 0.028075 17 16 0 1.846026 -0.277959 -0.476808 18 1 0 0.056142 2.734643 0.267898 19 1 0 1.041419 -0.764069 1.804960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420041 1.400985 0.000000 4 C 2.798466 2.434917 1.411525 0.000000 5 C 2.424934 2.807676 2.431805 1.397698 0.000000 6 C 1.398830 2.425344 2.798355 2.420054 1.398416 7 H 4.068645 2.680516 2.177589 3.432602 4.600949 8 H 1.089527 2.156734 3.407113 3.887962 3.410817 9 H 2.158571 1.088149 2.163441 3.423202 3.895810 10 C 3.791164 2.521552 1.480787 2.477664 3.766564 11 C 4.299089 3.790165 2.495234 1.503807 2.541378 12 H 3.411058 3.897050 3.421463 2.161243 1.089388 13 H 2.159297 3.410349 3.887080 3.406059 2.158003 14 H 4.857217 4.203547 2.870297 2.181739 3.277202 15 O 4.899884 4.198505 2.903439 2.396316 3.498572 16 O 6.136751 4.975472 3.857093 4.254234 5.577590 17 S 4.805508 3.762277 2.656412 3.010915 4.254867 18 H 4.867705 4.618364 3.445198 2.196269 2.700343 19 H 4.466215 3.254862 2.162369 2.859161 4.188509 6 7 8 9 10 6 C 0.000000 7 H 4.850682 0.000000 8 H 2.159378 4.761896 0.000000 9 H 3.410839 2.454948 2.483516 0.000000 10 C 4.275767 1.103260 4.672899 2.754024 0.000000 11 C 3.814685 3.901075 5.388128 4.657273 2.802328 12 H 2.159371 5.555853 4.308397 4.985179 4.636729 13 H 1.088788 5.920971 2.485276 4.307605 5.363892 14 H 4.489167 3.925151 5.931153 4.960961 2.854490 15 O 4.618737 3.694268 5.944924 4.898422 2.718603 16 O 6.390346 2.975500 7.036764 5.156263 2.647315 17 S 5.006780 2.441726 5.725719 4.111940 1.845263 18 H 4.087686 4.990485 5.938334 5.570579 3.897955 19 H 4.839620 1.749697 5.366974 3.486603 1.107046 11 12 13 14 15 11 C 0.000000 12 H 2.768726 0.000000 13 H 4.694550 2.484110 0.000000 14 H 1.106798 3.512742 5.390773 0.000000 15 O 1.431656 3.798136 5.528921 2.078875 0.000000 16 O 3.651304 6.153614 7.425399 3.675225 2.581976 17 S 2.717751 4.889915 6.022617 3.095737 1.701713 18 H 1.108824 2.473525 4.779340 1.803487 1.993043 19 H 2.855831 4.952545 5.913682 2.471758 3.008031 16 17 18 19 16 O 0.000000 17 S 1.458343 0.000000 18 H 4.469416 3.582463 0.000000 19 H 2.820721 2.467825 3.946431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891751 0.7184257 0.5905146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5707712110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758241412714E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665591 0.000135240 0.000771127 2 6 -0.000455392 0.000002631 -0.000190512 3 6 -0.000112981 -0.000204261 -0.000797269 4 6 -0.000039043 -0.000157653 -0.000561680 5 6 -0.000182960 -0.000017402 0.000105329 6 6 -0.000540464 0.000195413 0.000854876 7 1 -0.000021426 -0.000015783 -0.000151756 8 1 -0.000062557 0.000034311 0.000126955 9 1 -0.000046170 -0.000000725 -0.000029266 10 6 -0.000086141 -0.000473940 -0.001039418 11 6 -0.000009324 -0.000184904 -0.000499417 12 1 -0.000004341 0.000000164 0.000014142 13 1 -0.000040821 0.000025005 0.000136407 14 1 -0.000013153 -0.000016036 -0.000038560 15 8 0.000165423 -0.000146951 -0.000453027 16 8 0.000259873 0.000706664 0.001770874 17 16 0.001889014 0.000245725 0.000114015 18 1 0.000000712 -0.000015280 -0.000043513 19 1 -0.000034659 -0.000112219 -0.000089309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889014 RMS 0.000472534 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010799910 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.06987 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893265 -1.101034 -0.287445 2 6 0 -1.642825 -1.560229 0.134011 3 6 0 -0.625163 -0.641077 0.421542 4 6 0 -0.873755 0.743387 0.305211 5 6 0 -2.131491 1.193756 -0.106015 6 6 0 -3.137433 0.270944 -0.409158 7 1 0 0.896814 -2.165504 0.735980 8 1 0 -3.680303 -1.815856 -0.525441 9 1 0 -1.458811 -2.628351 0.230650 10 6 0 0.748582 -1.072551 0.767361 11 6 0 0.274757 1.683441 0.546985 12 1 0 -2.325463 2.261218 -0.204424 13 1 0 -4.111934 0.621938 -0.744688 14 1 0 0.624932 1.661718 1.596761 15 8 0 1.361003 1.343399 -0.321068 16 8 0 3.209064 -0.420554 0.045628 17 16 0 1.854767 -0.276714 -0.476500 18 1 0 0.056167 2.732380 0.261449 19 1 0 1.037273 -0.780027 1.795538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420436 1.401125 0.000000 4 C 2.798491 2.434630 1.411407 0.000000 5 C 2.424722 2.807284 2.431862 1.397798 0.000000 6 C 1.398840 2.425300 2.798811 2.420282 1.398355 7 H 4.067579 2.679271 2.176962 3.432509 4.600458 8 H 1.089514 2.156742 3.407457 3.887983 3.410645 9 H 2.158420 1.088156 2.163485 3.422932 3.895426 10 C 3.791633 2.521466 1.480857 2.478546 3.767460 11 C 4.299528 3.790655 2.495792 1.503741 2.540911 12 H 3.410869 3.896664 3.421428 2.161249 1.089396 13 H 2.159365 3.410346 3.887528 3.406294 2.158016 14 H 4.853941 4.202774 2.871714 2.181169 3.273576 15 O 4.906647 4.202516 2.904216 2.397162 3.502307 16 O 6.149180 4.984727 3.858917 4.253416 5.581265 17 S 4.822764 3.775352 2.662572 3.016042 4.264949 18 H 4.867802 4.618367 3.445294 2.196079 2.699674 19 H 4.459932 3.248433 2.161219 2.862498 4.189605 6 7 8 9 10 6 C 0.000000 7 H 4.850028 0.000000 8 H 2.159389 4.760613 0.000000 9 H 3.410724 2.453275 2.483314 0.000000 10 C 4.276715 1.103405 4.673207 2.753390 0.000000 11 C 3.814761 3.903467 5.388662 4.657991 2.805097 12 H 2.159259 5.555474 4.308268 4.984803 4.637686 13 H 1.088774 5.920284 2.485400 4.307519 5.364905 14 H 4.484792 3.932237 5.927251 4.961143 2.859969 15 O 4.625348 3.693944 5.952934 4.902096 2.719660 16 O 6.400236 2.977908 7.052401 5.166978 2.645745 17 S 5.022601 2.440349 5.745289 4.124324 1.845044 18 H 4.087476 4.992107 5.938590 5.570776 3.900370 19 H 4.836672 1.749839 5.358676 3.477875 1.107277 11 12 13 14 15 11 C 0.000000 12 H 2.767596 0.000000 13 H 4.694493 2.484070 0.000000 14 H 1.106854 3.508347 5.385297 0.000000 15 O 1.431459 3.800794 5.536515 2.078749 0.000000 16 O 3.645313 6.155113 7.436962 3.663278 2.580954 17 S 2.717749 4.897902 6.039952 3.093287 1.700802 18 H 1.108866 2.472083 4.779053 1.803571 1.992785 19 H 2.865134 4.955503 5.910380 2.484282 3.015586 16 17 18 19 16 O 0.000000 17 S 1.458570 0.000000 18 H 4.464115 3.582482 0.000000 19 H 2.812131 2.466531 3.956387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982165 0.7161365 0.5885113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4957105204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760674344100E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580874 0.000128802 0.000682434 2 6 -0.000402229 0.000008399 -0.000199658 3 6 -0.000099928 -0.000177728 -0.000728498 4 6 -0.000044241 -0.000136405 -0.000479740 5 6 -0.000174432 -0.000007439 0.000157989 6 6 -0.000485276 0.000184571 0.000806164 7 1 -0.000019946 -0.000010782 -0.000143717 8 1 -0.000054222 0.000030699 0.000110763 9 1 -0.000040599 0.000000056 -0.000031310 10 6 -0.000071953 -0.000436248 -0.000979068 11 6 0.000001671 -0.000170204 -0.000472032 12 1 -0.000005430 0.000000928 0.000021415 13 1 -0.000035372 0.000022798 0.000127478 14 1 -0.000005270 -0.000015392 -0.000037645 15 8 0.000079379 -0.000168054 -0.000546629 16 8 0.000180700 0.000636482 0.001723358 17 16 0.001787808 0.000229136 0.000115656 18 1 0.000001150 -0.000013630 -0.000039675 19 1 -0.000030934 -0.000105987 -0.000087285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787808 RMS 0.000445447 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011449536 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.33913 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901253 -1.099115 -0.278588 2 6 0 -1.647768 -1.560434 0.131270 3 6 0 -0.626205 -0.643229 0.411818 4 6 0 -0.873970 0.741558 0.299118 5 6 0 -2.133841 1.194080 -0.103482 6 6 0 -3.144048 0.273307 -0.398229 7 1 0 0.893816 -2.171376 0.712960 8 1 0 -3.691746 -1.812539 -0.509149 9 1 0 -1.464692 -2.628946 0.225423 10 6 0 0.747364 -1.078355 0.753964 11 6 0 0.274890 1.681177 0.540532 12 1 0 -2.326582 2.261908 -0.200382 13 1 0 -4.120780 0.626113 -0.725220 14 1 0 0.624609 1.659217 1.590495 15 8 0 1.361381 1.341600 -0.327169 16 8 0 3.211572 -0.414211 0.063809 17 16 0 1.863502 -0.275518 -0.476171 18 1 0 0.056314 2.730188 0.255132 19 1 0 1.033412 -0.796030 1.785973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420813 1.401272 0.000000 4 C 2.798518 2.434359 1.411285 0.000000 5 C 2.424526 2.806905 2.431914 1.397905 0.000000 6 C 1.398859 2.425248 2.799240 2.420497 1.398291 7 H 4.066381 2.677922 2.176323 3.432422 4.599954 8 H 1.089501 2.156742 3.407786 3.888004 3.410483 9 H 2.158267 1.088164 2.163533 3.422672 3.895056 10 C 3.791965 2.521271 1.480909 2.479455 3.768357 11 C 4.299868 3.791062 2.496278 1.503676 2.540473 12 H 3.410695 3.896290 3.421388 2.161260 1.089402 13 H 2.159431 3.410330 3.887948 3.406519 2.158025 14 H 4.851141 4.202284 2.873165 2.180709 3.270315 15 O 4.912179 4.205585 2.904505 2.397723 3.505477 16 O 6.160597 4.993152 3.860323 4.252390 5.584623 17 S 4.839446 3.788009 2.668779 3.021468 4.275203 18 H 4.867815 4.618298 3.445335 2.195908 2.699076 19 H 4.453747 3.242080 2.160088 2.865837 4.190712 6 7 8 9 10 6 C 0.000000 7 H 4.849284 0.000000 8 H 2.159405 4.759170 0.000000 9 H 3.410608 2.451454 2.483120 0.000000 10 C 4.277573 1.103550 4.673348 2.752614 0.000000 11 C 3.814775 3.905760 5.389071 4.658605 2.807811 12 H 2.159150 5.555103 4.308147 4.984438 4.638672 13 H 1.088761 5.919500 2.485515 4.307428 5.365820 14 H 4.480909 3.939033 5.923894 4.961547 2.865163 15 O 4.630895 3.693438 5.959514 4.904823 2.720671 16 O 6.409373 2.980104 7.066782 5.176738 2.643808 17 S 5.038139 2.438975 5.764053 4.136150 1.844869 18 H 4.087232 4.993630 5.938725 5.570877 3.902741 19 H 4.833776 1.749977 5.350514 3.469211 1.107508 11 12 13 14 15 11 C 0.000000 12 H 2.766561 0.000000 13 H 4.694380 2.484034 0.000000 14 H 1.106891 3.504284 5.380386 0.000000 15 O 1.431321 3.803171 5.542964 2.078737 0.000000 16 O 3.638958 6.156505 7.447699 3.649966 2.580493 17 S 2.717725 4.906261 6.056946 3.090172 1.699823 18 H 1.108897 2.470825 4.778738 1.803645 1.992599 19 H 2.874549 4.958443 5.907138 2.496712 3.023639 16 17 18 19 16 O 0.000000 17 S 1.458803 0.000000 18 H 4.458643 3.582597 0.000000 19 H 2.802858 2.465213 3.966410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069121 0.7139761 0.5866326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4275283111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000371 -0.000200 -0.000135 Rot= 1.000000 -0.000153 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762958805915E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.87D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507134 0.000123973 0.000601994 2 6 -0.000355744 0.000012641 -0.000210323 3 6 -0.000087607 -0.000155536 -0.000666951 4 6 -0.000045608 -0.000118895 -0.000409633 5 6 -0.000162765 0.000001288 0.000201785 6 6 -0.000435592 0.000175496 0.000762799 7 1 -0.000018713 -0.000006851 -0.000135324 8 1 -0.000047247 0.000027534 0.000096251 9 1 -0.000035863 0.000000777 -0.000033491 10 6 -0.000060408 -0.000404301 -0.000917572 11 6 0.000013557 -0.000157604 -0.000448793 12 1 -0.000005804 0.000001444 0.000027513 13 1 -0.000030405 0.000020887 0.000119814 14 1 0.000001262 -0.000014533 -0.000037160 15 8 0.000012924 -0.000189086 -0.000618205 16 8 0.000109235 0.000595055 0.001665896 17 16 0.001682053 0.000200035 0.000122676 18 1 0.000001785 -0.000012379 -0.000036698 19 1 -0.000027922 -0.000099947 -0.000084579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682053 RMS 0.000420657 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012129565 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.60840 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908706 -1.097162 -0.270312 2 6 0 -1.652372 -1.560566 0.128197 3 6 0 -0.627174 -0.645255 0.402350 4 6 0 -0.874201 0.739855 0.293611 5 6 0 -2.136198 1.194505 -0.100221 6 6 0 -3.150344 0.275724 -0.387231 7 1 0 0.890855 -2.177073 0.689960 8 1 0 -3.702350 -1.809218 -0.494114 9 1 0 -1.470117 -2.629472 0.219513 10 6 0 0.746218 -1.084074 0.740653 11 6 0 0.275217 1.678950 0.534009 12 1 0 -2.327872 2.262708 -0.195137 13 1 0 -4.129212 0.630313 -0.705754 14 1 0 0.625313 1.656720 1.583863 15 8 0 1.361114 1.339485 -0.334331 16 8 0 3.213555 -0.407836 0.082471 17 16 0 1.872162 -0.274433 -0.475796 18 1 0 0.056610 2.728050 0.248878 19 1 0 1.029786 -0.812026 1.776348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421174 1.401422 0.000000 4 C 2.798544 2.434101 1.411162 0.000000 5 C 2.424342 2.806542 2.431964 1.398015 0.000000 6 C 1.398883 2.425190 2.799648 2.420701 1.398222 7 H 4.065095 2.676502 2.175683 3.432344 4.599454 8 H 1.089488 2.156737 3.408103 3.888022 3.410327 9 H 2.158111 1.088171 2.163585 3.422422 3.894701 10 C 3.792188 2.520987 1.480951 2.480387 3.769259 11 C 4.300126 3.791404 2.496712 1.503613 2.540050 12 H 3.410534 3.895930 3.421347 2.161276 1.089406 13 H 2.159494 3.410303 3.888347 3.406733 2.158028 14 H 4.848827 4.202111 2.874680 2.180352 3.267373 15 O 4.916575 4.207770 2.904339 2.398020 3.508136 16 O 6.171037 5.000811 3.861332 4.251061 5.587551 17 S 4.855492 3.800169 2.674945 3.027090 4.285532 18 H 4.867740 4.618160 3.445330 2.195752 2.698525 19 H 4.447678 3.235844 2.158981 2.869148 4.191793 6 7 8 9 10 6 C 0.000000 7 H 4.848489 0.000000 8 H 2.159425 4.757614 0.000000 9 H 3.410493 2.449525 2.482931 0.000000 10 C 4.278361 1.103692 4.673355 2.751723 0.000000 11 C 3.814734 3.907972 5.389377 4.659141 2.810489 12 H 2.159043 5.554751 4.308034 4.984085 4.639686 13 H 1.088748 5.918658 2.485622 4.307332 5.366660 14 H 4.477494 3.945573 5.921097 4.962229 2.870117 15 O 4.635477 3.692763 5.964775 4.906652 2.721641 16 O 6.417716 2.982310 7.079976 5.185675 2.641638 17 S 5.053324 2.437619 5.781962 4.147348 1.844727 18 H 4.086941 4.995072 5.938738 5.570888 3.905085 19 H 4.830917 1.750113 5.342519 3.460688 1.107739 11 12 13 14 15 11 C 0.000000 12 H 2.765592 0.000000 13 H 4.694214 2.484002 0.000000 14 H 1.106913 3.500481 5.375999 0.000000 15 O 1.431231 3.805304 5.548384 2.078824 0.000000 16 O 3.632133 6.157619 7.457565 3.635321 2.580385 17 S 2.717654 4.914890 6.073544 3.086451 1.698798 18 H 1.108918 2.469705 4.778381 1.803706 1.992480 19 H 2.884050 4.961311 5.903934 2.509054 3.032119 16 17 18 19 16 O 0.000000 17 S 1.459038 0.000000 18 H 4.452838 3.582776 0.000000 19 H 2.793105 2.463891 3.976477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152684 0.7119483 0.5848828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3665014564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765110560027E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443306 0.000120240 0.000529904 2 6 -0.000315517 0.000015827 -0.000220421 3 6 -0.000076334 -0.000136867 -0.000611769 4 6 -0.000044564 -0.000104438 -0.000349654 5 6 -0.000149411 0.000008651 0.000237246 6 6 -0.000390956 0.000167444 0.000723200 7 1 -0.000017643 -0.000003744 -0.000126975 8 1 -0.000041394 0.000024804 0.000083396 9 1 -0.000031880 0.000001488 -0.000035495 10 6 -0.000050818 -0.000376739 -0.000857278 11 6 0.000025159 -0.000146825 -0.000428413 12 1 -0.000005680 0.000001715 0.000032504 13 1 -0.000025903 0.000019184 0.000113023 14 1 0.000006571 -0.000013577 -0.000036961 15 8 -0.000038331 -0.000208893 -0.000670595 16 8 0.000045862 0.000571390 0.001601475 17 16 0.001577100 0.000165938 0.000132634 18 1 0.000002499 -0.000011426 -0.000034340 19 1 -0.000025454 -0.000094172 -0.000081482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601475 RMS 0.000397897 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012823079 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.87768 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915655 -1.095169 -0.262611 2 6 0 -1.656656 -1.560632 0.124793 3 6 0 -0.628066 -0.647174 0.393136 4 6 0 -0.874422 0.738258 0.288646 5 6 0 -2.138523 1.195024 -0.096285 6 6 0 -3.156321 0.278197 -0.376177 7 1 0 0.887921 -2.182611 0.667093 8 1 0 -3.712178 -1.805883 -0.480308 9 1 0 -1.475128 -2.629936 0.212926 10 6 0 0.745135 -1.089723 0.727494 11 6 0 0.275742 1.676755 0.527410 12 1 0 -2.329263 2.263611 -0.188773 13 1 0 -4.137235 0.634548 -0.686289 14 1 0 0.626964 1.654263 1.576892 15 8 0 1.360294 1.337047 -0.342434 16 8 0 3.215016 -0.401302 0.101486 17 16 0 1.880700 -0.273496 -0.475357 18 1 0 0.057067 2.725949 0.242634 19 1 0 1.026354 -0.827977 1.766724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421521 1.401574 0.000000 4 C 2.798566 2.433852 1.411039 0.000000 5 C 2.424166 2.806192 2.432017 1.398127 0.000000 6 C 1.398910 2.425131 2.800041 2.420891 1.398151 7 H 4.063751 2.675036 2.175049 3.432281 4.598970 8 H 1.089475 2.156725 3.408410 3.888034 3.410177 9 H 2.157954 1.088178 2.163639 3.422180 3.894358 10 C 3.792323 2.520635 1.480988 2.481344 3.770168 11 C 4.300315 3.791693 2.497107 1.503550 2.539633 12 H 3.410383 3.895582 3.421309 2.161295 1.089410 13 H 2.159556 3.410270 3.888731 3.406934 2.158028 14 H 4.846988 4.202268 2.876280 2.180092 3.264711 15 O 4.919937 4.209136 2.903751 2.398075 3.510339 16 O 6.180546 5.007772 3.861968 4.249368 5.589969 17 S 4.870875 3.811795 2.681011 3.032827 4.295858 18 H 4.867575 4.617955 3.445289 2.195610 2.698002 19 H 4.441736 3.229746 2.157901 2.872412 4.192825 6 7 8 9 10 6 C 0.000000 7 H 4.847668 0.000000 8 H 2.159447 4.755982 0.000000 9 H 3.410380 2.447523 2.482746 0.000000 10 C 4.279095 1.103830 4.673254 2.750746 0.000000 11 C 3.814642 3.910112 5.389598 4.659617 2.813141 12 H 2.158939 5.554428 4.307927 4.983745 4.640724 13 H 1.088736 5.917788 2.485721 4.307233 5.367441 14 H 4.474515 3.951890 5.918854 4.963220 2.874874 15 O 4.639193 3.691920 5.968834 4.907646 2.722568 16 O 6.425249 2.984685 7.092062 5.193908 2.639341 17 S 5.068114 2.436293 5.799010 4.157899 1.844610 18 H 4.086598 4.996443 5.938632 5.570818 3.907413 19 H 4.828086 1.750252 5.334710 3.452355 1.107968 11 12 13 14 15 11 C 0.000000 12 H 2.764665 0.000000 13 H 4.693999 2.483975 0.000000 14 H 1.106921 3.496878 5.372094 0.000000 15 O 1.431182 3.807225 5.552887 2.078993 0.000000 16 O 3.624784 6.158332 7.466536 3.619418 2.580488 17 S 2.717519 4.923701 6.089710 3.082180 1.697745 18 H 1.108929 2.468692 4.777972 1.803756 1.992424 19 H 2.893613 4.964076 5.900754 2.521322 3.040953 16 17 18 19 16 O 0.000000 17 S 1.459275 0.000000 18 H 4.446602 3.582990 0.000000 19 H 2.783040 2.462576 3.986572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232920 0.7100516 0.5832620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3125913097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767142580872E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388254 0.000117161 0.000466058 2 6 -0.000280862 0.000018227 -0.000228671 3 6 -0.000066196 -0.000121112 -0.000562305 4 6 -0.000041963 -0.000092435 -0.000298540 5 6 -0.000135277 0.000014565 0.000264957 6 6 -0.000350861 0.000159845 0.000686368 7 1 -0.000016676 -0.000001252 -0.000118927 8 1 -0.000036457 0.000022473 0.000072139 9 1 -0.000028549 0.000002204 -0.000037130 10 6 -0.000042748 -0.000352618 -0.000799658 11 6 0.000035768 -0.000137485 -0.000410078 12 1 -0.000005216 0.000001758 0.000036443 13 1 -0.000021836 0.000017621 0.000106854 14 1 0.000010776 -0.000012576 -0.000036928 15 8 -0.000077213 -0.000226444 -0.000706102 16 8 -0.000009773 0.000557805 0.001532641 17 16 0.001475527 0.000131691 0.000143549 18 1 0.000003210 -0.000010698 -0.000032445 19 1 -0.000023401 -0.000088729 -0.000078224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532641 RMS 0.000376876 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013524926 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.14698 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.922138 -1.093137 -0.255459 2 6 0 -1.660648 -1.560638 0.121072 3 6 0 -0.628883 -0.649001 0.384170 4 6 0 -0.874612 0.736751 0.284178 5 6 0 -2.140785 1.195627 -0.091738 6 6 0 -3.161985 0.280722 -0.365083 7 1 0 0.885007 -2.188003 0.644427 8 1 0 -3.721296 -1.802533 -0.467669 9 1 0 -1.479773 -2.630343 0.205697 10 6 0 0.744109 -1.095315 0.714521 11 6 0 0.276463 1.674588 0.520736 12 1 0 -2.330698 2.264606 -0.181390 13 1 0 -4.144856 0.638818 -0.666831 14 1 0 0.629464 1.651877 1.569613 15 8 0 1.359004 1.334289 -0.351355 16 8 0 3.215965 -0.394534 0.120746 17 16 0 1.889085 -0.272721 -0.474844 18 1 0 0.057689 2.723873 0.236357 19 1 0 1.023083 -0.843866 1.757135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421858 1.401728 0.000000 4 C 2.798582 2.433609 1.410919 0.000000 5 C 2.423997 2.805854 2.432075 1.398239 0.000000 6 C 1.398941 2.425070 2.800423 2.421069 1.398077 7 H 4.062373 2.673546 2.174425 3.432233 4.598512 8 H 1.089463 2.156710 3.408707 3.888039 3.410030 9 H 2.157795 1.088185 2.163696 3.421945 3.894028 10 C 3.792391 2.520231 1.481025 2.482322 3.771085 11 C 4.300445 3.791942 2.497473 1.503487 2.539215 12 H 3.410239 3.895246 3.421277 2.161314 1.089413 13 H 2.159615 3.410233 3.889106 3.407125 2.158025 14 H 4.845602 4.202753 2.877977 2.179918 3.262288 15 O 4.922374 4.209762 2.902781 2.397915 3.512143 16 O 6.189175 5.014096 3.862254 4.247275 5.591827 17 S 4.885599 3.822885 2.686942 3.038613 4.306119 18 H 4.867322 4.617685 3.445216 2.195479 2.697493 19 H 4.435926 3.223799 2.156849 2.875622 4.193796 6 7 8 9 10 6 C 0.000000 7 H 4.846840 0.000000 8 H 2.159469 4.754301 0.000000 9 H 3.410268 2.445473 2.482562 0.000000 10 C 4.279789 1.103961 4.673068 2.749702 0.000000 11 C 3.814507 3.912190 5.389749 4.660049 2.815779 12 H 2.158837 5.554139 4.307823 4.983416 4.641785 13 H 1.088724 5.916911 2.485813 4.307132 5.368178 14 H 4.471934 3.958023 5.917143 4.964530 2.879478 15 O 4.642148 3.690907 5.971820 4.907879 2.723448 16 O 6.431971 2.987329 7.103118 5.201540 2.636994 17 S 5.082485 2.435004 5.815217 4.167820 1.844511 18 H 4.086199 4.997750 5.938412 5.570670 3.909734 19 H 4.825278 1.750396 5.327094 3.444234 1.108196 11 12 13 14 15 11 C 0.000000 12 H 2.763764 0.000000 13 H 4.693741 2.483951 0.000000 14 H 1.106918 3.493423 5.368622 0.000000 15 O 1.431168 3.808973 5.556589 2.079233 0.000000 16 O 3.616895 6.158554 7.474609 3.602360 2.580701 17 S 2.717304 4.932617 6.105424 3.077422 1.696678 18 H 1.108933 2.467758 4.777509 1.803794 1.992428 19 H 2.903229 4.966722 5.897589 2.533542 3.050072 16 17 18 19 16 O 0.000000 17 S 1.459513 0.000000 18 H 4.439881 3.583210 0.000000 19 H 2.772797 2.461280 3.996688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309885 0.7082819 0.5817667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2655456255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769065359260E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340852 0.000114367 0.000410154 2 6 -0.000251085 0.000020027 -0.000234404 3 6 -0.000057183 -0.000107782 -0.000517918 4 6 -0.000038373 -0.000082428 -0.000255304 5 6 -0.000120958 0.000019009 0.000285498 6 6 -0.000314810 0.000152346 0.000651668 7 1 -0.000015783 0.000000805 -0.000111332 8 1 -0.000032259 0.000020495 0.000062391 9 1 -0.000025763 0.000002917 -0.000038298 10 6 -0.000035853 -0.000331249 -0.000745581 11 6 0.000044983 -0.000129213 -0.000393258 12 1 -0.000004522 0.000001602 0.000039392 13 1 -0.000018166 0.000016155 0.000101151 14 1 0.000013986 -0.000011554 -0.000036956 15 8 -0.000105700 -0.000241002 -0.000726706 16 8 -0.000058720 0.000549159 0.001461032 17 16 0.001378869 0.000100125 0.000154369 18 1 0.000003862 -0.000010130 -0.000030913 19 1 -0.000021673 -0.000083650 -0.000074985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461032 RMS 0.000357298 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014248593 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 9.41628 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928194 -1.091070 -0.248818 2 6 0 -1.664378 -1.560590 0.117062 3 6 0 -0.629627 -0.650752 0.375438 4 6 0 -0.874757 0.735319 0.280151 5 6 0 -2.142959 1.196301 -0.086646 6 6 0 -3.167345 0.283293 -0.353961 7 1 0 0.882112 -2.193261 0.621985 8 1 0 -3.729778 -1.799167 -0.456104 9 1 0 -1.484103 -2.630697 0.197884 10 6 0 0.743134 -1.100864 0.701747 11 6 0 0.277369 1.672449 0.513985 12 1 0 -2.332128 2.265677 -0.173099 13 1 0 -4.152089 0.643118 -0.647390 14 1 0 0.632709 1.649589 1.562055 15 8 0 1.357328 1.331229 -0.360967 16 8 0 3.216412 -0.387492 0.140163 17 16 0 1.897300 -0.272107 -0.474252 18 1 0 0.058472 2.721814 0.230006 19 1 0 1.019947 -0.859692 1.747601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422186 1.401882 0.000000 4 C 2.798591 2.433371 1.410801 0.000000 5 C 2.423832 2.805528 2.432139 1.398350 0.000000 6 C 1.398972 2.425011 2.800799 2.421237 1.398001 7 H 4.060980 2.672046 2.173815 3.432203 4.598080 8 H 1.089452 2.156691 3.408996 3.888038 3.409886 9 H 2.157636 1.088191 2.163755 3.421715 3.893708 10 C 3.792404 2.519786 1.481065 2.483321 3.772011 11 C 4.300528 3.792159 2.497820 1.503425 2.538791 12 H 3.410100 3.894920 3.421252 2.161334 1.089415 13 H 2.159673 3.410194 3.889475 3.407307 2.158019 14 H 4.844637 4.203554 2.879778 2.179821 3.260064 15 O 4.924004 4.209731 2.901470 2.397570 3.513611 16 O 6.196976 5.019841 3.862211 4.244757 5.593094 17 S 4.899685 3.833457 2.692714 3.044393 4.316266 18 H 4.866983 4.617353 3.445117 2.195357 2.696990 19 H 4.430242 3.217998 2.155825 2.878779 4.194704 6 7 8 9 10 6 C 0.000000 7 H 4.846018 0.000000 8 H 2.159492 4.752590 0.000000 9 H 3.410158 2.443396 2.482378 0.000000 10 C 4.280451 1.104087 4.672814 2.748610 0.000000 11 C 3.814333 3.914217 5.389844 4.660448 2.818414 12 H 2.158737 5.553883 4.307723 4.983097 4.642865 13 H 1.088712 5.916040 2.485899 4.307030 5.368878 14 H 4.469709 3.964017 5.915926 4.966156 2.883975 15 O 4.644447 3.689722 5.973866 4.907433 2.724274 16 O 6.437893 2.990303 7.113221 5.208660 2.634650 17 S 5.096427 2.433758 5.830630 4.177152 1.844427 18 H 4.085743 4.998999 5.938084 5.570452 3.912054 19 H 4.822488 1.750547 5.319663 3.436328 1.108421 11 12 13 14 15 11 C 0.000000 12 H 2.762875 0.000000 13 H 4.693443 2.483930 0.000000 14 H 1.106906 3.490069 5.365531 0.000000 15 O 1.431183 3.810587 5.559605 2.079528 0.000000 16 O 3.608472 6.158225 7.481791 3.584271 2.580954 17 S 2.717000 4.941569 6.120679 3.072239 1.695608 18 H 1.108930 2.466884 4.776988 1.803821 1.992487 19 H 2.912897 4.969248 5.894435 2.545755 3.059414 16 17 18 19 16 O 0.000000 17 S 1.459752 0.000000 18 H 4.432656 3.583410 0.000000 19 H 2.762478 2.460007 4.006833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383644 0.7066329 0.5803917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2249746112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770887095176E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300011 0.000111532 0.000361717 2 6 -0.000225559 0.000021367 -0.000237355 3 6 -0.000049238 -0.000096429 -0.000478030 4 6 -0.000034200 -0.000074105 -0.000219061 5 6 -0.000106877 0.000022029 0.000299420 6 6 -0.000282326 0.000144801 0.000618676 7 1 -0.000014942 0.000002574 -0.000104255 8 1 -0.000028655 0.000018823 0.000054046 9 1 -0.000023431 0.000003609 -0.000038967 10 6 -0.000029875 -0.000312094 -0.000695398 11 6 0.000052593 -0.000121688 -0.000377570 12 1 -0.000003687 0.000001279 0.000041435 13 1 -0.000014856 0.000014758 0.000095810 14 1 0.000016307 -0.000010516 -0.000036940 15 8 -0.000125314 -0.000252068 -0.000734203 16 8 -0.000101530 0.000542067 0.001387894 17 16 0.001287384 0.000072660 0.000164334 18 1 0.000004420 -0.000009665 -0.000029666 19 1 -0.000020202 -0.000078937 -0.000071887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387894 RMS 0.000338841 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015001822 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 = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.68559 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933868 -1.088971 -0.242635 2 6 0 -1.667875 -1.560494 0.112797 3 6 0 -0.630300 -0.652440 0.366921 4 6 0 -0.874843 0.733946 0.276509 5 6 0 -2.145028 1.197031 -0.081081 6 6 0 -3.172415 0.285900 -0.342822 7 1 0 0.879233 -2.198397 0.599760 8 1 0 -3.737697 -1.795785 -0.445506 9 1 0 -1.488164 -2.631002 0.189555 10 6 0 0.742207 -1.106381 0.689169 11 6 0 0.278444 1.670337 0.507155 12 1 0 -2.333514 2.266808 -0.164014 13 1 0 -4.158949 0.647440 -0.627969 14 1 0 0.636589 1.647424 1.554248 15 8 0 1.355345 1.327887 -0.371145 16 8 0 3.216367 -0.380161 0.159666 17 16 0 1.905337 -0.271644 -0.473579 18 1 0 0.059403 2.719762 0.223543 19 1 0 1.016923 -0.875466 1.738122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422508 1.402035 0.000000 4 C 2.798593 2.433137 1.410688 0.000000 5 C 2.423670 2.805210 2.432210 1.398459 0.000000 6 C 1.399004 2.424953 2.801172 2.421395 1.397924 7 H 4.059580 2.670545 2.173220 3.432187 4.597676 8 H 1.089441 2.156670 3.409279 3.888030 3.409743 9 H 2.157477 1.088198 2.163815 3.421490 3.893398 10 C 3.792373 2.519309 1.481108 2.484339 3.772945 11 C 4.300572 3.792354 2.498155 1.503362 2.538357 12 H 3.409965 3.894604 3.421233 2.161353 1.089416 13 H 2.159729 3.410155 3.889840 3.407479 2.158012 14 H 4.844049 4.204649 2.881689 2.179790 3.257997 15 O 4.924943 4.209133 2.899866 2.397073 3.514807 16 O 6.204003 5.025058 3.861858 4.241803 5.593751 17 S 4.913173 3.843543 2.698315 3.050122 4.326259 18 H 4.866564 4.616963 3.444996 2.195242 2.696483 19 H 4.424673 3.212333 2.154826 2.881891 4.195554 6 7 8 9 10 6 C 0.000000 7 H 4.845208 0.000000 8 H 2.159514 4.750864 0.000000 9 H 3.410050 2.441308 2.482194 0.000000 10 C 4.281088 1.104206 4.672505 2.747479 0.000000 11 C 3.814126 3.916201 5.389894 4.660825 2.821058 12 H 2.158639 5.553661 4.307624 4.982787 4.643962 13 H 1.088701 5.915182 2.485980 4.306926 5.369550 14 H 4.467789 3.969920 5.915157 4.968087 2.888418 15 O 4.646197 3.688363 5.975109 4.906397 2.725044 16 O 6.443033 2.993637 7.122446 5.215342 2.632344 17 S 5.109943 2.432556 5.845308 4.185949 1.844354 18 H 4.085230 5.000195 5.937656 5.570170 3.914383 19 H 4.819715 1.750707 5.312403 3.428619 1.108644 11 12 13 14 15 11 C 0.000000 12 H 2.761986 0.000000 13 H 4.693110 2.483912 0.000000 14 H 1.106886 3.486771 5.362763 0.000000 15 O 1.431222 3.812106 5.562050 2.079868 0.000000 16 O 3.599540 6.157304 7.488099 3.565279 2.581201 17 S 2.716599 4.950497 6.135480 3.066696 1.694545 18 H 1.108921 2.466054 4.776409 1.803837 1.992594 19 H 2.922626 4.971663 5.891288 2.558014 3.068925 16 17 18 19 16 O 0.000000 17 S 1.459992 0.000000 18 H 4.424932 3.583568 0.000000 19 H 2.752163 2.458760 4.017020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454261 0.7050971 0.5791296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1903932626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772613920052E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000264790 0.000108517 0.000320137 2 6 -0.000203625 0.000022340 -0.000237490 3 6 -0.000042285 -0.000086771 -0.000442116 4 6 -0.000029792 -0.000067098 -0.000189017 5 6 -0.000093234 0.000023732 0.000307376 6 6 -0.000253029 0.000137067 0.000587039 7 1 -0.000014145 0.000004179 -0.000097701 8 1 -0.000025529 0.000017402 0.000046976 9 1 -0.000021475 0.000004267 -0.000039136 10 6 -0.000024644 -0.000294718 -0.000649078 11 6 0.000058490 -0.000114661 -0.000362679 12 1 -0.000002771 0.000000831 0.000042645 13 1 -0.000011855 0.000013408 0.000090757 14 1 0.000017841 -0.000009466 -0.000036803 15 8 -0.000137305 -0.000259435 -0.000730305 16 8 -0.000138919 0.000534413 0.001313889 17 16 0.001201150 0.000049839 0.000173168 18 1 0.000004859 -0.000009267 -0.000028642 19 1 -0.000018943 -0.000074576 -0.000069020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313889 RMS 0.000321218 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015812198 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.95491 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939202 -1.086846 -0.236853 2 6 0 -1.671171 -1.560355 0.108314 3 6 0 -0.630907 -0.654077 0.358594 4 6 0 -0.874861 0.732619 0.273191 5 6 0 -2.146977 1.197802 -0.075112 6 6 0 -3.177210 0.288532 -0.331671 7 1 0 0.876369 -2.203424 0.577718 8 1 0 -3.745124 -1.792389 -0.435750 9 1 0 -1.492004 -2.631259 0.180785 10 6 0 0.741322 -1.111878 0.676766 11 6 0 0.279671 1.668254 0.500243 12 1 0 -2.334824 2.267980 -0.154250 13 1 0 -4.165455 0.651773 -0.608568 14 1 0 0.640994 1.645405 1.546218 15 8 0 1.353129 1.324294 -0.381773 16 8 0 3.215844 -0.372546 0.179203 17 16 0 1.913196 -0.271314 -0.472826 18 1 0 0.060469 2.717712 0.216933 19 1 0 1.013991 -0.891213 1.728688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422823 1.402188 0.000000 4 C 2.798589 2.432905 1.410579 0.000000 5 C 2.423509 2.804901 2.432288 1.398567 0.000000 6 C 1.399036 2.424897 2.801542 2.421545 1.397846 7 H 4.058183 2.669051 2.172641 3.432185 4.597297 8 H 1.089431 2.156646 3.409557 3.888016 3.409600 9 H 2.157317 1.088204 2.163875 3.421269 3.893094 10 C 3.792306 2.518808 1.481158 2.485376 3.773886 11 C 4.300585 3.792534 2.498487 1.503300 2.537909 12 H 3.409831 3.894294 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890203 3.407645 2.158003 14 H 4.843794 4.206016 2.883713 2.179815 3.256047 15 O 4.925312 4.208061 2.898015 2.396455 3.515791 16 O 6.210307 5.029794 3.861208 4.238407 5.593793 17 S 4.926108 3.853185 2.703743 3.055763 4.336068 18 H 4.866067 4.616518 3.444855 2.195131 2.695967 19 H 4.419203 3.206783 2.153852 2.884972 4.196355 6 7 8 9 10 6 C 0.000000 7 H 4.844413 0.000000 8 H 2.159535 4.749132 0.000000 9 H 3.409943 2.439219 2.482008 0.000000 10 C 4.281704 1.104318 4.672150 2.746318 0.000000 11 C 3.813888 3.918155 5.389908 4.661191 2.823724 12 H 2.158542 5.553466 4.307526 4.982483 4.645073 13 H 1.088689 5.914340 2.486056 4.306823 5.370197 14 H 4.466123 3.975786 5.914782 4.970306 2.892857 15 O 4.647503 3.686829 5.975684 4.904860 2.725756 16 O 6.447415 2.997344 7.130861 5.221649 2.630102 17 S 5.123045 2.431399 5.859319 4.194274 1.844287 18 H 4.084660 5.001343 5.937132 5.569827 3.916729 19 H 4.816954 1.750877 5.305288 3.421078 1.108865 11 12 13 14 15 11 C 0.000000 12 H 2.761090 0.000000 13 H 4.692744 2.483896 0.000000 14 H 1.106861 3.483488 5.360258 0.000000 15 O 1.431283 3.813569 5.564036 2.080239 0.000000 16 O 3.590131 6.155768 7.493557 3.545519 2.581408 17 S 2.716098 4.959353 6.149839 3.060857 1.693497 18 H 1.108908 2.465252 4.775771 1.803844 1.992745 19 H 2.932434 4.973984 5.888143 2.570379 3.078559 16 17 18 19 16 O 0.000000 17 S 1.460233 0.000000 18 H 4.416730 3.583663 0.000000 19 H 2.741911 2.457541 4.027275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521811 0.7036665 0.5779725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612629026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774250189596E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234296 0.000105166 0.000284729 2 6 -0.000184767 0.000023014 -0.000234948 3 6 -0.000036219 -0.000078487 -0.000409652 4 6 -0.000025397 -0.000061170 -0.000164389 5 6 -0.000080211 0.000024257 0.000309991 6 6 -0.000226541 0.000129148 0.000556473 7 1 -0.000013381 0.000005714 -0.000091637 8 1 -0.000022788 0.000016177 0.000041042 9 1 -0.000019826 0.000004874 -0.000038835 10 6 -0.000020022 -0.000278742 -0.000606376 11 6 0.000062674 -0.000107951 -0.000348294 12 1 -0.000001819 0.000000294 0.000043104 13 1 -0.000009118 0.000012092 0.000085935 14 1 0.000018691 -0.000008411 -0.000036479 15 8 -0.000142804 -0.000263085 -0.000716665 16 8 -0.000171393 0.000524902 0.001239431 17 16 0.001119912 0.000031650 0.000180780 18 1 0.000005168 -0.000008905 -0.000027778 19 1 -0.000017863 -0.000070537 -0.000066433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239431 RMS 0.000304183 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016704912 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.22424 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944238 -1.084700 -0.231410 2 6 0 -1.674294 -1.560180 0.103649 3 6 0 -0.631451 -0.655673 0.350430 4 6 0 -0.874806 0.731328 0.270138 5 6 0 -2.148799 1.198600 -0.068805 6 6 0 -3.181749 0.291179 -0.320509 7 1 0 0.873519 -2.208350 0.555809 8 1 0 -3.752127 -1.788982 -0.426707 9 1 0 -1.495664 -2.631473 0.171645 10 6 0 0.740477 -1.117369 0.664509 11 6 0 0.281031 1.666201 0.493243 12 1 0 -2.336034 2.269176 -0.143916 13 1 0 -4.171630 0.656107 -0.589179 14 1 0 0.645818 1.643550 1.537989 15 8 0 1.350751 1.320479 -0.392742 16 8 0 3.214852 -0.364661 0.198733 17 16 0 1.920882 -0.271099 -0.471993 18 1 0 0.061651 2.715660 0.210142 19 1 0 1.011132 -0.906965 1.719281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423135 1.402339 0.000000 4 C 2.798581 2.432675 1.410475 0.000000 5 C 2.423349 2.804596 2.432371 1.398673 0.000000 6 C 1.399068 2.424842 2.801911 2.421690 1.397767 7 H 4.056793 2.667570 2.172078 3.432193 4.596940 8 H 1.089422 2.156622 3.409831 3.887998 3.409457 9 H 2.157157 1.088210 2.163935 3.421052 3.892796 10 C 3.792210 2.518286 1.481214 2.486432 3.774835 11 C 4.300574 3.792705 2.498823 1.503237 2.537445 12 H 3.409699 3.893989 3.421216 2.161390 1.089418 13 H 2.159837 3.410077 3.890565 3.407805 2.157993 14 H 4.843822 4.207628 2.885851 2.179883 3.254175 15 O 4.925224 4.206601 2.895963 2.395748 3.516623 16 O 6.215936 5.034089 3.860278 4.234571 5.593221 17 S 4.938544 3.862432 2.708999 3.061288 4.345673 18 H 4.865498 4.616021 3.444700 2.195023 2.695436 19 H 4.413812 3.201323 2.152900 2.888040 4.197120 6 7 8 9 10 6 C 0.000000 7 H 4.843633 0.000000 8 H 2.159555 4.747401 0.000000 9 H 3.409837 2.437139 2.481822 0.000000 10 C 4.282303 1.104425 4.671756 2.745132 0.000000 11 C 3.813624 3.920089 5.389894 4.661552 2.826426 12 H 2.158447 5.553295 4.307428 4.982184 4.646198 13 H 1.088678 5.913513 2.486129 4.306719 5.370823 14 H 4.464660 3.981665 5.914746 4.972792 2.897344 15 O 4.648465 3.685123 5.975722 4.902911 2.726411 16 O 6.451066 3.001421 7.138534 5.227632 2.627937 17 S 5.135752 2.430285 5.872738 4.202193 1.844225 18 H 4.084035 5.002448 5.936521 5.569430 3.919103 19 H 4.814202 1.751059 5.298288 3.413668 1.109084 11 12 13 14 15 11 C 0.000000 12 H 2.760178 0.000000 13 H 4.692347 2.483881 0.000000 14 H 1.106832 3.480180 5.357956 0.000000 15 O 1.431360 3.815013 5.565669 2.080632 0.000000 16 O 3.580285 6.153604 7.498193 3.525118 2.581553 17 S 2.715496 4.968094 6.163777 3.054782 1.692468 18 H 1.108891 2.464467 4.775075 1.803843 1.992932 19 H 2.942345 4.976232 5.884998 2.582914 3.088282 16 17 18 19 16 O 0.000000 17 S 1.460475 0.000000 18 H 4.408082 3.583682 0.000000 19 H 2.731765 2.456349 4.037626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586366 0.7023328 0.5769117 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370224287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775798820378E-01 A.U. after 14 cycles NFock= 13 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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207758 0.000101420 0.000254751 2 6 -0.000168493 0.000023435 -0.000229953 3 6 -0.000030944 -0.000071328 -0.000380126 4 6 -0.000021213 -0.000056083 -0.000144419 5 6 -0.000067899 0.000023773 0.000307904 6 6 -0.000202535 0.000121045 0.000526723 7 1 -0.000012646 0.000007255 -0.000086004 8 1 -0.000020359 0.000015098 0.000036103 9 1 -0.000018427 0.000005420 -0.000038104 10 6 -0.000015892 -0.000263839 -0.000566911 11 6 0.000065202 -0.000101429 -0.000334137 12 1 -0.000000867 -0.000000296 0.000042897 13 1 -0.000006604 0.000010800 0.000081293 14 1 0.000018961 -0.000007359 -0.000035926 15 8 -0.000142863 -0.000263156 -0.000694869 16 8 -0.000199353 0.000512794 0.001164766 17 16 0.001043279 0.000017781 0.000187186 18 1 0.000005346 -0.000008558 -0.000027021 19 1 -0.000016935 -0.000066773 -0.000064153 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164766 RMS 0.000287541 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017707487 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 10.49357 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949014 -1.082538 -0.226243 2 6 0 -1.677272 -1.559973 0.098837 3 6 0 -0.631937 -0.657237 0.342399 4 6 0 -0.874671 0.730060 0.267292 5 6 0 -2.150487 1.199411 -0.062222 6 6 0 -3.186050 0.293830 -0.309333 7 1 0 0.870683 -2.213184 0.533971 8 1 0 -3.758770 -1.785566 -0.418250 9 1 0 -1.499184 -2.631646 0.162207 10 6 0 0.739665 -1.122865 0.652364 11 6 0 0.282505 1.664180 0.486150 12 1 0 -2.337124 2.270380 -0.133115 13 1 0 -4.177494 0.660429 -0.569793 14 1 0 0.650960 1.641876 1.529583 15 8 0 1.348273 1.316475 -0.403957 16 8 0 3.213404 -0.356530 0.218229 17 16 0 1.928402 -0.270976 -0.471081 18 1 0 0.062929 2.713603 0.203142 19 1 0 1.008329 -0.922760 1.709874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423444 1.402490 0.000000 4 C 2.798569 2.432446 1.410374 0.000000 5 C 2.423188 2.804295 2.432459 1.398777 0.000000 6 C 1.399099 2.424788 2.802280 2.421831 1.397688 7 H 4.055413 2.666103 2.171529 3.432209 4.596599 8 H 1.089413 2.156596 3.410102 3.887978 3.409313 9 H 2.156997 1.088216 2.163995 3.420837 3.892500 10 C 3.792088 2.517745 1.481277 2.487508 3.775789 11 C 4.300544 3.792875 2.499169 1.503175 2.536962 12 H 3.409566 3.893688 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890927 3.407961 2.157982 14 H 4.844087 4.209458 2.888106 2.179986 3.252342 15 O 4.924787 4.204840 2.893756 2.394982 3.517359 16 O 6.220936 5.037980 3.859079 4.230300 5.592042 17 S 4.950532 3.871331 2.714090 3.066673 4.355059 18 H 4.864860 4.615477 3.444531 2.194915 2.694886 19 H 4.408474 3.195925 2.151967 2.891115 4.197863 6 7 8 9 10 6 C 0.000000 7 H 4.842867 0.000000 8 H 2.159573 4.745674 0.000000 9 H 3.409732 2.435075 2.481635 0.000000 10 C 4.282888 1.104526 4.671328 2.743924 0.000000 11 C 3.813335 3.922013 5.389860 4.661917 2.829177 12 H 2.158351 5.553141 4.307329 4.981889 4.647335 13 H 1.088667 5.912702 2.486200 4.306615 5.371430 14 H 4.463350 3.987607 5.914993 4.975523 2.901927 15 O 4.649177 3.683244 5.975346 4.900634 2.727013 16 O 6.454014 3.005861 7.145521 5.233333 2.625858 17 S 5.148086 2.429212 5.885635 4.209770 1.844164 18 H 4.083356 5.003513 5.935827 5.568982 3.921512 19 H 4.811455 1.751254 5.291369 3.406345 1.109302 11 12 13 14 15 11 C 0.000000 12 H 2.759243 0.000000 13 H 4.691921 2.483867 0.000000 14 H 1.106802 3.476813 5.355800 0.000000 15 O 1.431451 3.816470 5.567046 2.081036 0.000000 16 O 3.570044 6.150809 7.502037 3.504197 2.581622 17 S 2.714792 4.976688 6.177316 3.048528 1.691465 18 H 1.108871 2.463690 4.774321 1.803836 1.993150 19 H 2.952385 4.978434 5.881847 2.595684 3.098067 16 17 18 19 16 O 0.000000 17 S 1.460718 0.000000 18 H 4.399026 3.583612 0.000000 19 H 2.721760 2.455183 4.048105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647997 0.7010880 0.5759386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171142386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777261633588E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184491 0.000097240 0.000229459 2 6 -0.000154372 0.000023645 -0.000222770 3 6 -0.000026364 -0.000065074 -0.000353061 4 6 -0.000017399 -0.000051639 -0.000128369 5 6 -0.000056358 0.000022451 0.000301741 6 6 -0.000180714 0.000112799 0.000497565 7 1 -0.000011934 0.000008855 -0.000080735 8 1 -0.000018180 0.000014123 0.000032015 9 1 -0.000017229 0.000005898 -0.000036989 10 6 -0.000012161 -0.000249726 -0.000530238 11 6 0.000066194 -0.000095010 -0.000319976 12 1 0.000000061 -0.000000910 0.000042107 13 1 -0.000004276 0.000009528 0.000076789 14 1 0.000018748 -0.000006322 -0.000035125 15 8 -0.000138484 -0.000259881 -0.000666412 16 8 -0.000223111 0.000497718 0.001090069 17 16 0.000970808 0.000007756 0.000192430 18 1 0.000005400 -0.000008213 -0.000026316 19 1 -0.000016137 -0.000063237 -0.000062185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090069 RMS 0.000271150 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018850031 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.76291 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.953568 -1.080367 -0.221292 2 6 0 -1.680130 -1.559739 0.093912 3 6 0 -0.632370 -0.658779 0.334474 4 6 0 -0.874455 0.728806 0.264598 5 6 0 -2.152038 1.200223 -0.055421 6 6 0 -3.190130 0.296475 -0.298141 7 1 0 0.867859 -2.217932 0.512136 8 1 0 -3.765110 -1.782145 -0.410254 9 1 0 -1.502597 -2.631780 0.152537 10 6 0 0.738885 -1.128377 0.640294 11 6 0 0.284074 1.662193 0.478958 12 1 0 -2.338077 2.271577 -0.121944 13 1 0 -4.183069 0.664731 -0.550395 14 1 0 0.656330 1.640398 1.521020 15 8 0 1.345754 1.312314 -0.415333 16 8 0 3.211509 -0.348177 0.237670 17 16 0 1.935768 -0.270926 -0.470092 18 1 0 0.064285 2.711538 0.195907 19 1 0 1.005567 -0.938638 1.700439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423751 1.402640 0.000000 4 C 2.798555 2.432219 1.410276 0.000000 5 C 2.423026 2.803995 2.432549 1.398880 0.000000 6 C 1.399129 2.424734 2.802649 2.421970 1.397608 7 H 4.054044 2.664653 2.170993 3.432229 4.596268 8 H 1.089404 2.156569 3.410371 3.887955 3.409168 9 H 2.156837 1.088222 2.164055 3.420623 3.892207 10 C 3.791944 2.517188 1.481347 2.488602 3.776749 11 C 4.300501 3.793047 2.499531 1.503113 2.536458 12 H 3.409432 3.893389 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891289 3.408115 2.157971 14 H 4.844541 4.211480 2.890476 2.180114 3.250516 15 O 4.924098 4.202855 2.891434 2.394183 3.518046 16 O 6.225345 5.041496 3.857623 4.225603 5.590267 17 S 4.962126 3.879930 2.719024 3.071902 4.364217 18 H 4.864158 4.614888 3.444352 2.194806 2.694313 19 H 4.403167 3.190558 2.151051 2.894216 4.198599 6 7 8 9 10 6 C 0.000000 7 H 4.842113 0.000000 8 H 2.159591 4.743956 0.000000 9 H 3.409627 2.433032 2.481447 0.000000 10 C 4.283458 1.104622 4.670871 2.742694 0.000000 11 C 3.813025 3.923937 5.389811 4.662291 2.831990 12 H 2.158256 5.552997 4.307228 4.981595 4.648483 13 H 1.088656 5.911902 2.486268 4.306510 5.372020 14 H 4.462144 3.993658 5.915468 4.978476 2.906650 15 O 4.649721 3.681198 5.974666 4.898108 2.727565 16 O 6.456288 3.010650 7.151874 5.238787 2.623869 17 S 5.160071 2.428175 5.898082 4.217067 1.844101 18 H 4.082625 5.004539 5.935056 5.568488 3.923967 19 H 4.808710 1.751463 5.284495 3.399062 1.109517 11 12 13 14 15 11 C 0.000000 12 H 2.758280 0.000000 13 H 4.691467 2.483852 0.000000 14 H 1.106771 3.473355 5.353734 0.000000 15 O 1.431551 3.817968 5.568257 2.081444 0.000000 16 O 3.559451 6.147386 7.505119 3.482867 2.581606 17 S 2.713989 4.985106 6.190482 3.042145 1.690492 18 H 1.108851 2.462913 4.773510 1.803825 1.993391 19 H 2.962581 4.980614 5.878689 2.608751 3.107893 16 17 18 19 16 O 0.000000 17 S 1.460963 0.000000 18 H 4.389604 3.583447 0.000000 19 H 2.711922 2.454041 4.058745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706762 0.6999243 0.5750449 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010025278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000166 -0.000158 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778639673332E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163920 0.000092631 0.000208109 2 6 -0.000142013 0.000023676 -0.000213677 3 6 -0.000022398 -0.000059543 -0.000328005 4 6 -0.000014065 -0.000047673 -0.000115546 5 6 -0.000045619 0.000020467 0.000292109 6 6 -0.000160809 0.000104447 0.000468806 7 1 -0.000011243 0.000010555 -0.000075757 8 1 -0.000016200 0.000013218 0.000028646 9 1 -0.000016189 0.000006304 -0.000035545 10 6 -0.000008739 -0.000236163 -0.000495903 11 6 0.000065815 -0.000088642 -0.000305608 12 1 0.000000946 -0.000001525 0.000040818 13 1 -0.000002109 0.000008273 0.000072383 14 1 0.000018144 -0.000005314 -0.000034074 15 8 -0.000130619 -0.000253568 -0.000632676 16 8 -0.000242937 0.000479569 0.001015471 17 16 0.000902062 0.000001028 0.000196583 18 1 0.000005339 -0.000007863 -0.000025615 19 1 -0.000015447 -0.000059878 -0.000060520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015471 RMS 0.000254918 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020167031 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.03225 # 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 -2.957930 -1.078191 -0.216498 2 6 0 -1.682890 -1.559483 0.088906 3 6 0 -0.632755 -0.660303 0.326627 4 6 0 -0.874155 0.727560 0.262008 5 6 0 -2.153450 1.201027 -0.048453 6 6 0 -3.194004 0.299107 -0.286927 7 1 0 0.865044 -2.222598 0.490235 8 1 0 -3.771197 -1.778723 -0.402601 9 1 0 -1.505935 -2.631879 0.142697 10 6 0 0.738132 -1.133914 0.628258 11 6 0 0.285720 1.660245 0.471664 12 1 0 -2.338884 2.272756 -0.110490 13 1 0 -4.188373 0.669002 -0.530974 14 1 0 0.661847 1.639127 1.512318 15 8 0 1.343243 1.308028 -0.426797 16 8 0 3.209178 -0.339635 0.257045 17 16 0 1.942990 -0.270927 -0.469026 18 1 0 0.065697 2.709465 0.188418 19 1 0 1.002832 -0.954639 1.690943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424058 1.402790 0.000000 4 C 2.798540 2.431992 1.410182 0.000000 5 C 2.422862 2.803695 2.432642 1.398982 0.000000 6 C 1.399157 2.424680 2.803019 2.422107 1.397527 7 H 4.052687 2.663222 2.170469 3.432249 4.595943 8 H 1.089396 2.156543 3.410639 3.887932 3.409022 9 H 2.156677 1.088228 2.164114 3.420412 3.891912 10 C 3.791779 2.516615 1.481424 2.489717 3.777714 11 C 4.300449 3.793227 2.499914 1.503052 2.535932 12 H 3.409296 3.893089 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891651 3.408268 2.157959 14 H 4.845143 4.213668 2.892963 2.180259 3.248666 15 O 4.923246 4.200719 2.889037 2.393375 3.518728 16 O 6.229199 5.044663 3.855919 4.220490 5.587910 17 S 4.973375 3.888273 2.723810 3.076962 4.373140 18 H 4.863396 4.614258 3.444165 2.194695 2.693717 19 H 4.397867 3.185193 2.150148 2.897366 4.199346 6 7 8 9 10 6 C 0.000000 7 H 4.841369 0.000000 8 H 2.159608 4.742248 0.000000 9 H 3.409521 2.431015 2.481258 0.000000 10 C 4.284017 1.104713 4.670385 2.741442 0.000000 11 C 3.812694 3.925867 5.389751 4.662679 2.834876 12 H 2.158159 5.552858 4.307125 4.981301 4.649642 13 H 1.088646 5.911112 2.486336 4.306405 5.372594 14 H 4.461000 3.999858 5.916121 4.981630 2.911552 15 O 4.650171 3.678986 5.973785 4.895406 2.728072 16 O 6.457913 3.015773 7.157635 5.244020 2.621974 17 S 5.171732 2.427173 5.910144 4.224143 1.844035 18 H 4.081842 5.005527 5.934214 5.567951 3.926473 19 H 4.805963 1.751686 5.277632 3.391771 1.109732 11 12 13 14 15 11 C 0.000000 12 H 2.757284 0.000000 13 H 4.690986 2.483836 0.000000 14 H 1.106743 3.469780 5.351711 0.000000 15 O 1.431657 3.819530 5.569378 2.081849 0.000000 16 O 3.548547 6.143343 7.507468 3.461229 2.581501 17 S 2.713092 4.993328 6.203299 3.035681 1.689550 18 H 1.108829 2.462128 4.772644 1.803810 1.993650 19 H 2.972963 4.982801 5.875520 2.622175 3.117750 16 17 18 19 16 O 0.000000 17 S 1.461209 0.000000 18 H 4.379862 3.583183 0.000000 19 H 2.702269 2.452922 4.069578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762702 0.6988349 0.5742230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881870292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779933481567E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000145516 0.000087594 0.000190024 2 6 -0.000131114 0.000023551 -0.000202964 3 6 -0.000018954 -0.000054554 -0.000304549 4 6 -0.000011253 -0.000044057 -0.000105289 5 6 -0.000035728 0.000017981 0.000279572 6 6 -0.000142583 0.000096068 0.000440279 7 1 -0.000010569 0.000012383 -0.000070997 8 1 -0.000014380 0.000012355 0.000025858 9 1 -0.000015271 0.000006638 -0.000033822 10 6 -0.000005577 -0.000222956 -0.000463448 11 6 0.000064233 -0.000082304 -0.000290871 12 1 0.000001773 -0.000002121 0.000039119 13 1 -0.000000078 0.000007037 0.000068041 14 1 0.000017236 -0.000004347 -0.000032787 15 8 -0.000120137 -0.000244572 -0.000594932 16 8 -0.000259016 0.000458421 0.000941117 17 16 0.000836601 -0.000002963 0.000199673 18 1 0.000005179 -0.000007505 -0.000024879 19 1 -0.000014845 -0.000056648 -0.000059144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941117 RMS 0.000238792 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021694998 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.30159 # 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 -2.962127 -1.076018 -0.211809 2 6 0 -1.685570 -1.559209 0.083848 3 6 0 -0.633094 -0.661815 0.318833 4 6 0 -0.873771 0.726315 0.259478 5 6 0 -2.154722 1.201811 -0.041364 6 6 0 -3.197688 0.301715 -0.275686 7 1 0 0.862239 -2.227182 0.468198 8 1 0 -3.777074 -1.775304 -0.395186 9 1 0 -1.509221 -2.631946 0.132742 10 6 0 0.737403 -1.139483 0.616220 11 6 0 0.287426 1.658337 0.464263 12 1 0 -2.339536 2.273904 -0.098829 13 1 0 -4.193422 0.673232 -0.511516 14 1 0 0.667439 1.638071 1.503494 15 8 0 1.340782 1.303647 -0.438286 16 8 0 3.206417 -0.330934 0.276344 17 16 0 1.950081 -0.270962 -0.467884 18 1 0 0.067148 2.707385 0.180660 19 1 0 1.000114 -0.970805 1.681353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424364 1.402939 0.000000 4 C 2.798526 2.431765 1.410090 0.000000 5 C 2.422697 2.803394 2.432735 1.399084 0.000000 6 C 1.399185 2.424625 2.803389 2.422246 1.397447 7 H 4.051342 2.661812 2.169955 3.432265 4.595618 8 H 1.089388 2.156515 3.410907 3.887910 3.408875 9 H 2.156517 1.088234 2.164173 3.420201 3.891616 10 C 3.791594 2.516026 1.481508 2.490853 3.778685 11 C 4.300391 3.793419 2.500322 1.502991 2.535382 12 H 3.409158 3.892788 3.421232 2.161453 1.089422 13 H 2.160043 3.409923 3.892013 3.408421 2.157947 14 H 4.845853 4.215998 2.895562 2.180414 3.246768 15 O 4.922309 4.198497 2.886600 2.392579 3.519442 16 O 6.232526 5.047500 3.853976 4.214973 5.584985 17 S 4.984324 3.896402 2.728458 3.081844 4.381825 18 H 4.862579 4.613590 3.443971 2.194580 2.693094 19 H 4.392549 3.179801 2.149256 2.900584 4.200120 6 7 8 9 10 6 C 0.000000 7 H 4.840630 0.000000 8 H 2.159624 4.740554 0.000000 9 H 3.409414 2.429030 2.481069 0.000000 10 C 4.284564 1.104800 4.669872 2.740166 0.000000 11 C 3.812344 3.927809 5.389684 4.663086 2.837846 12 H 2.158062 5.552716 4.307020 4.981005 4.650812 13 H 1.088635 5.910326 2.486404 4.306299 5.373152 14 H 4.459880 4.006241 5.916908 4.984962 2.916669 15 O 4.650594 3.676612 5.972792 4.892595 2.728541 16 O 6.458912 3.021214 7.162842 5.249049 2.620172 17 S 5.183091 2.426200 5.921878 4.231048 1.843963 18 H 4.081011 5.006475 5.933307 5.567377 3.929039 19 H 4.803212 1.751924 5.270745 3.384426 1.109945 11 12 13 14 15 11 C 0.000000 12 H 2.756252 0.000000 13 H 4.690477 2.483819 0.000000 14 H 1.106716 3.466066 5.349687 0.000000 15 O 1.431768 3.821174 5.570476 2.082244 0.000000 16 O 3.537375 6.138691 7.509108 3.439373 2.581307 17 S 2.712105 5.001335 6.215790 3.029176 1.688643 18 H 1.108808 2.461330 4.771723 1.803793 1.993920 19 H 2.983558 4.985022 5.872338 2.636008 3.127628 16 17 18 19 16 O 0.000000 17 S 1.461455 0.000000 18 H 4.369845 3.582819 0.000000 19 H 2.692816 2.451823 4.080635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815840 0.6978135 0.5734659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782100806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781143320720E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128885 0.000082183 0.000174535 2 6 -0.000121350 0.000023299 -0.000190925 3 6 -0.000015967 -0.000050000 -0.000282340 4 6 -0.000009028 -0.000040669 -0.000097020 5 6 -0.000026660 0.000015148 0.000264698 6 6 -0.000125838 0.000087701 0.000411853 7 1 -0.000009911 0.000014356 -0.000066387 8 1 -0.000012685 0.000011516 0.000023549 9 1 -0.000014444 0.000006901 -0.000031863 10 6 -0.000002631 -0.000209960 -0.000432435 11 6 0.000061644 -0.000075994 -0.000275653 12 1 0.000002528 -0.000002683 0.000037076 13 1 0.000001827 0.000005823 0.000063743 14 1 0.000016101 -0.000003434 -0.000031288 15 8 -0.000107845 -0.000233285 -0.000554295 16 8 -0.000271503 0.000434484 0.000867168 17 16 0.000774027 -0.000004747 0.000201696 18 1 0.000004937 -0.000007138 -0.000024075 19 1 -0.000014315 -0.000053502 -0.000058035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867168 RMS 0.000222751 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023480259 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.57093 # 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 -2.966184 -1.073852 -0.207176 2 6 0 -1.688187 -1.558921 0.078765 3 6 0 -0.633393 -0.663320 0.311070 4 6 0 -0.873305 0.725066 0.256968 5 6 0 -2.155856 1.202570 -0.034197 6 6 0 -3.201194 0.304294 -0.264414 7 1 0 0.859442 -2.231683 0.445957 8 1 0 -3.782775 -1.771894 -0.387909 9 1 0 -1.512476 -2.631982 0.122726 10 6 0 0.736696 -1.145092 0.604141 11 6 0 0.289178 1.656473 0.456753 12 1 0 -2.340026 2.275012 -0.087035 13 1 0 -4.198232 0.677414 -0.492014 14 1 0 0.673044 1.637237 1.494562 15 8 0 1.338410 1.299201 -0.449750 16 8 0 3.203234 -0.322106 0.295564 17 16 0 1.957051 -0.271013 -0.466666 18 1 0 0.068620 2.705297 0.172622 19 1 0 0.997402 -0.987172 1.671635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396543 0.000000 3 C 2.424672 1.403089 0.000000 4 C 2.798513 2.431539 1.410000 0.000000 5 C 2.422529 2.803088 2.432827 1.399186 0.000000 6 C 1.399211 2.424569 2.803759 2.422386 1.397366 7 H 4.050009 2.660423 2.169450 3.432272 4.595286 8 H 1.089380 2.156488 3.411176 3.887890 3.408726 9 H 2.156356 1.088241 2.164231 3.419990 3.891317 10 C 3.791390 2.515419 1.481600 2.492012 3.779662 11 C 4.300332 3.793627 2.500759 1.502931 2.534808 12 H 3.409017 3.892483 3.421239 2.161467 1.089424 13 H 2.160093 3.409884 3.892376 3.408574 2.157935 14 H 4.846638 4.218450 2.898274 2.180572 3.244798 15 O 4.921357 4.196246 2.884154 2.391813 3.520215 16 O 6.235350 5.050021 3.851801 4.209066 5.581507 17 S 4.995011 3.904352 2.732980 3.086541 4.390271 18 H 4.861712 4.612888 3.443772 2.194460 2.692444 19 H 4.387193 3.174354 2.148374 2.903892 4.200937 6 7 8 9 10 6 C 0.000000 7 H 4.839894 0.000000 8 H 2.159640 4.738873 0.000000 9 H 3.409306 2.427079 2.480878 0.000000 10 C 4.285101 1.104884 4.669333 2.738865 0.000000 11 C 3.811977 3.929767 5.389616 4.663516 2.840908 12 H 2.157963 5.552564 4.306913 4.980706 4.651994 13 H 1.088625 5.909543 2.486473 4.306192 5.373695 14 H 4.458751 4.012837 5.917787 4.988454 2.922029 15 O 4.651043 3.674077 5.971766 4.889733 2.728977 16 O 6.459308 3.026956 7.167520 5.253887 2.618460 17 S 5.194168 2.425253 5.933334 4.237828 1.843884 18 H 4.080135 5.007382 5.932342 5.566768 3.931670 19 H 4.800457 1.752178 5.263802 3.376983 1.110157 11 12 13 14 15 11 C 0.000000 12 H 2.755179 0.000000 13 H 4.689943 2.483799 0.000000 14 H 1.106694 3.462195 5.347623 0.000000 15 O 1.431879 3.822913 5.571608 2.082626 0.000000 16 O 3.525972 6.133444 7.510061 3.417380 2.581027 17 S 2.711033 5.009115 6.227974 3.022665 1.687772 18 H 1.108787 2.460516 4.770752 1.803776 1.994196 19 H 2.994391 4.987303 5.869143 2.650300 3.137525 16 17 18 19 16 O 0.000000 17 S 1.461703 0.000000 18 H 4.359598 3.582356 0.000000 19 H 2.683576 2.450743 4.091944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866180 0.6968549 0.5727674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706602602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782269345597E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113673 0.000076440 0.000161061 2 6 -0.000112498 0.000022938 -0.000177831 3 6 -0.000013360 -0.000045769 -0.000261072 4 6 -0.000007384 -0.000037429 -0.000090204 5 6 -0.000018439 0.000012100 0.000247976 6 6 -0.000110402 0.000079429 0.000383456 7 1 -0.000009266 0.000016486 -0.000061863 8 1 -0.000011084 0.000010692 0.000021609 9 1 -0.000013682 0.000007093 -0.000029725 10 6 0.000000148 -0.000197054 -0.000402501 11 6 0.000058236 -0.000069724 -0.000259885 12 1 0.000003205 -0.000003200 0.000034764 13 1 0.000003617 0.000004636 0.000059462 14 1 0.000014805 -0.000002584 -0.000029607 15 8 -0.000094444 -0.000220115 -0.000511760 16 8 -0.000280586 0.000408075 0.000793747 17 16 0.000714020 -0.000004849 0.000202724 18 1 0.000004630 -0.000006765 -0.000023179 19 1 -0.000013843 -0.000050399 -0.000057171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793747 RMS 0.000206801 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025586977 at pt 95 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.84028 # 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 -2.970119 -1.071698 -0.202556 2 6 0 -1.690754 -1.558622 0.073682 3 6 0 -0.633654 -0.664819 0.303319 4 6 0 -0.872758 0.723810 0.254446 5 6 0 -2.156852 1.203295 -0.026987 6 6 0 -3.204532 0.306836 -0.253110 7 1 0 0.856651 -2.236095 0.423450 8 1 0 -3.788331 -1.768498 -0.380687 9 1 0 -1.515719 -2.631992 0.112697 10 6 0 0.736009 -1.150743 0.591990 11 6 0 0.290963 1.654656 0.449133 12 1 0 -2.340351 2.276074 -0.075168 13 1 0 -4.202813 0.681538 -0.472460 14 1 0 0.678611 1.636631 1.485538 15 8 0 1.336157 1.294716 -0.461146 16 8 0 3.199635 -0.313186 0.314701 17 16 0 1.963910 -0.271064 -0.465371 18 1 0 0.070096 2.703204 0.164297 19 1 0 0.994691 -1.003776 1.661758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424981 1.403239 0.000000 4 C 2.798504 2.431314 1.409911 0.000000 5 C 2.422359 2.802778 2.432917 1.399288 0.000000 6 C 1.399236 2.424510 2.804129 2.422530 1.397284 7 H 4.048688 2.659057 2.168951 3.432266 4.594942 8 H 1.089372 2.156462 3.411446 3.887873 3.408575 9 H 2.156195 1.088247 2.164289 3.419780 3.891013 10 C 3.791166 2.514794 1.481698 2.493194 3.780644 11 C 4.300275 3.793853 2.501228 1.502872 2.534209 12 H 3.408873 3.892175 3.421245 2.161481 1.089425 13 H 2.160143 3.409842 3.892738 3.408731 2.157923 14 H 4.847468 4.221004 2.901095 2.180729 3.242740 15 O 4.920447 4.194017 2.881725 2.391090 3.521074 16 O 6.237689 5.052238 3.849400 4.202782 5.577492 17 S 5.005470 3.912155 2.737383 3.091051 4.398476 18 H 4.860800 4.612154 3.443569 2.194334 2.691768 19 H 4.381780 3.168826 2.147499 2.907308 4.201814 6 7 8 9 10 6 C 0.000000 7 H 4.839157 0.000000 8 H 2.159655 4.737208 0.000000 9 H 3.409195 2.425169 2.480688 0.000000 10 C 4.285626 1.104966 4.668766 2.737535 0.000000 11 C 3.811594 3.931743 5.389548 4.663972 2.844070 12 H 2.157862 5.552396 4.306803 4.980403 4.653188 13 H 1.088614 5.908757 2.486543 4.306084 5.374223 14 H 4.457584 4.019669 5.918722 4.992086 2.927657 15 O 4.651564 3.671384 5.970774 4.886873 2.729385 16 O 6.459117 3.032981 7.171692 5.258539 2.616838 17 S 5.204980 2.424329 5.944557 4.244522 1.843797 18 H 4.079215 5.008243 5.931323 5.566128 3.934370 19 H 4.797697 1.752447 5.256775 3.369397 1.110369 11 12 13 14 15 11 C 0.000000 12 H 2.754063 0.000000 13 H 4.689383 2.483777 0.000000 14 H 1.106676 3.458153 5.345489 0.000000 15 O 1.431990 3.824755 5.572818 2.082991 0.000000 16 O 3.514377 6.127618 7.510348 3.395322 2.580666 17 S 2.709883 5.016655 6.239870 3.016180 1.686938 18 H 1.108768 2.459683 4.769732 1.803758 1.994474 19 H 3.005487 4.989672 5.865937 2.665091 3.147441 16 17 18 19 16 O 0.000000 17 S 1.461951 0.000000 18 H 4.349165 3.581798 0.000000 19 H 2.674557 2.449679 4.103530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913706 0.6959546 0.5721221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651751571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783311731526E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099633 0.000070451 0.000149089 2 6 -0.000104305 0.000022503 -0.000163951 3 6 -0.000011083 -0.000041821 -0.000240481 4 6 -0.000006322 -0.000034253 -0.000084405 5 6 -0.000011045 0.000008958 0.000229905 6 6 -0.000096145 0.000071285 0.000355027 7 1 -0.000008632 0.000018777 -0.000057368 8 1 -0.000009555 0.000009875 0.000019945 9 1 -0.000012962 0.000007220 -0.000027453 10 6 0.000002784 -0.000184141 -0.000373318 11 6 0.000054198 -0.000063526 -0.000243551 12 1 0.000003798 -0.000003664 0.000032247 13 1 0.000005303 0.000003483 0.000055180 14 1 0.000013404 -0.000001807 -0.000027779 15 8 -0.000080559 -0.000205455 -0.000468171 16 8 -0.000286372 0.000379580 0.000721033 17 16 0.000656265 -0.000003766 0.000202753 18 1 0.000004277 -0.000006388 -0.000022174 19 1 -0.000013417 -0.000047312 -0.000056528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721033 RMS 0.000190965 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028095743 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.10962 # 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 -2.973947 -1.069564 -0.197912 2 6 0 -1.693283 -1.558316 0.068622 3 6 0 -0.633880 -0.666314 0.295565 4 6 0 -0.872131 0.722544 0.251883 5 6 0 -2.157712 1.203982 -0.019768 6 6 0 -3.207709 0.309334 -0.241772 7 1 0 0.853867 -2.240411 0.400618 8 1 0 -3.793764 -1.765124 -0.373441 9 1 0 -1.518962 -2.631976 0.102700 10 6 0 0.735341 -1.156440 0.579734 11 6 0 0.292767 1.652890 0.441404 12 1 0 -2.340509 2.277082 -0.063286 13 1 0 -4.207174 0.685597 -0.452852 14 1 0 0.684094 1.636257 1.476435 15 8 0 1.334049 1.290218 -0.472437 16 8 0 3.195624 -0.304205 0.333753 17 16 0 1.970666 -0.271101 -0.464001 18 1 0 0.071562 2.701108 0.155685 19 1 0 0.991975 -1.020648 1.651688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425292 1.403390 0.000000 4 C 2.798499 2.431089 1.409822 0.000000 5 C 2.422186 2.802463 2.433004 1.399391 0.000000 6 C 1.399260 2.424448 2.804500 2.422677 1.397203 7 H 4.047379 2.657714 2.168457 3.432243 4.594581 8 H 1.089364 2.156435 3.411718 3.887861 3.408422 9 H 2.156034 1.088254 2.164346 3.419569 3.890704 10 C 3.790922 2.514150 1.481803 2.494400 3.781633 11 C 4.300221 3.794101 2.501730 1.502814 2.533584 12 H 3.408725 3.891861 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893099 3.408890 2.157911 14 H 4.848316 4.223642 2.904022 2.180879 3.240578 15 O 4.919630 4.191852 2.879339 2.390423 3.522036 16 O 6.239555 5.054156 3.846776 4.196134 5.572953 17 S 5.015730 3.919838 2.741677 3.095370 4.406440 18 H 4.859848 4.611393 3.443363 2.194203 2.691065 19 H 4.376294 3.163193 2.146631 2.910852 4.202769 6 7 8 9 10 6 C 0.000000 7 H 4.838416 0.000000 8 H 2.159670 4.735561 0.000000 9 H 3.409082 2.423303 2.480497 0.000000 10 C 4.286141 1.105045 4.668171 2.736174 0.000000 11 C 3.811195 3.933737 5.389484 4.664458 2.847340 12 H 2.157760 5.552206 4.306690 4.980095 4.654396 13 H 1.088604 5.907966 2.486614 4.305974 5.374736 14 H 4.456354 4.026755 5.919683 4.995841 2.933574 15 O 4.652194 3.668534 5.969873 4.884062 2.729771 16 O 6.458354 3.039275 7.175371 5.263006 2.615302 17 S 5.215541 2.423424 5.955582 4.251163 1.843702 18 H 4.078256 5.009052 5.930257 5.565462 3.937143 19 H 4.794934 1.752732 5.249637 3.361628 1.110579 11 12 13 14 15 11 C 0.000000 12 H 2.752902 0.000000 13 H 4.688797 2.483752 0.000000 14 H 1.106663 3.453928 5.343258 0.000000 15 O 1.432098 3.826706 5.574146 2.083335 0.000000 16 O 3.502626 6.121229 7.509985 3.373262 2.580230 17 S 2.708661 5.023947 6.251488 3.009747 1.686141 18 H 1.108750 2.458827 4.768667 1.803742 1.994748 19 H 3.016867 4.992155 5.862722 2.680420 3.157376 16 17 18 19 16 O 0.000000 17 S 1.462200 0.000000 18 H 4.338591 3.581150 0.000000 19 H 2.665767 2.448631 4.115416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958385 0.6951088 0.5715255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614400809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784270763605E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086511 0.000064255 0.000138152 2 6 -0.000096660 0.000021997 -0.000149554 3 6 -0.000009090 -0.000038050 -0.000220394 4 6 -0.000005794 -0.000031124 -0.000079231 5 6 -0.000004501 0.000005807 0.000210896 6 6 -0.000082935 0.000063385 0.000326563 7 1 -0.000008017 0.000021227 -0.000052856 8 1 -0.000008083 0.000009063 0.000018480 9 1 -0.000012268 0.000007285 -0.000025083 10 6 0.000005338 -0.000171215 -0.000344591 11 6 0.000049672 -0.000057420 -0.000226629 12 1 0.000004299 -0.000004069 0.000029578 13 1 0.000006875 0.000002371 0.000050905 14 1 0.000011958 -0.000001110 -0.000025834 15 8 -0.000066686 -0.000189745 -0.000424280 16 8 -0.000289042 0.000349420 0.000649145 17 16 0.000600578 -0.000001872 0.000201873 18 1 0.000003895 -0.000006012 -0.000021056 19 1 -0.000013028 -0.000044195 -0.000056080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649145 RMS 0.000175282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031111032 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.37897 # 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 -2.977679 -1.067454 -0.193209 2 6 0 -1.695780 -1.558005 0.063608 3 6 0 -0.634075 -0.667807 0.287796 4 6 0 -0.871426 0.721267 0.249258 5 6 0 -2.158438 1.204627 -0.012568 6 6 0 -3.210733 0.311784 -0.230400 7 1 0 0.851088 -2.244621 0.377408 8 1 0 -3.799090 -1.761779 -0.366109 9 1 0 -1.522215 -2.631940 0.092776 10 6 0 0.734689 -1.162184 0.567345 11 6 0 0.294581 1.651180 0.433567 12 1 0 -2.340499 2.278033 -0.051438 13 1 0 -4.211322 0.689584 -0.433192 14 1 0 0.689458 1.636118 1.467266 15 8 0 1.332106 1.285729 -0.483596 16 8 0 3.191206 -0.295194 0.352720 17 16 0 1.977326 -0.271114 -0.462554 18 1 0 0.073004 2.699012 0.146784 19 1 0 0.989250 -1.037819 1.641395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425606 1.403542 0.000000 4 C 2.798500 2.430865 1.409733 0.000000 5 C 2.422011 2.802140 2.433086 1.399496 0.000000 6 C 1.399283 2.424383 2.804870 2.422830 1.397120 7 H 4.046083 2.656398 2.167967 3.432197 4.594196 8 H 1.089357 2.156408 3.411992 3.887854 3.408268 9 H 2.155871 1.088261 2.164404 3.419358 3.890388 10 C 3.790658 2.513484 1.481915 2.495631 3.782628 11 C 4.300175 3.794374 2.502269 1.502758 2.532933 12 H 3.408574 3.891540 3.421248 2.161507 1.089431 13 H 2.160242 3.409753 3.893460 3.409053 2.157898 14 H 4.849161 4.226350 2.907053 2.181021 3.238302 15 O 4.918947 4.189791 2.877015 2.389821 3.523115 16 O 6.240958 5.055779 3.843934 4.189138 5.567906 17 S 5.025811 3.927422 2.745870 3.099498 4.414163 18 H 4.858860 4.610608 3.443155 2.194065 2.690337 19 H 4.370718 3.157434 2.145769 2.914540 4.203819 6 7 8 9 10 6 C 0.000000 7 H 4.837668 0.000000 8 H 2.159686 4.733932 0.000000 9 H 3.408965 2.421487 2.480306 0.000000 10 C 4.286646 1.105122 4.667548 2.734778 0.000000 11 C 3.810783 3.935749 5.389426 4.664976 2.850721 12 H 2.157654 5.551985 4.306575 4.979781 4.655617 13 H 1.088593 5.907167 2.486687 4.305863 5.375234 14 H 4.455044 4.034111 5.920644 4.999703 2.939795 15 O 4.652963 3.665525 5.969111 4.881340 2.730140 16 O 6.457033 3.045821 7.178567 5.267285 2.613850 17 S 5.225861 2.422536 5.966437 4.257778 1.843596 18 H 4.077261 5.009802 5.929151 5.564772 3.939992 19 H 4.792171 1.753033 5.242366 3.353640 1.110789 11 12 13 14 15 11 C 0.000000 12 H 2.751695 0.000000 13 H 4.688187 2.483724 0.000000 14 H 1.106656 3.449515 5.340908 0.000000 15 O 1.432201 3.828767 5.575618 2.083658 0.000000 16 O 3.490750 6.114295 7.508985 3.351256 2.579727 17 S 2.707374 5.030982 6.262840 3.003389 1.685381 18 H 1.108735 2.457949 4.767559 1.803727 1.995016 19 H 3.028551 4.994776 5.859503 2.696318 3.167335 16 17 18 19 16 O 0.000000 17 S 1.462449 0.000000 18 H 4.327916 3.580417 0.000000 19 H 2.657213 2.447597 4.127623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000174 0.6943146 0.5709738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591859219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000127 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785146897679E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074161 0.000057944 0.000127865 2 6 -0.000089399 0.000021444 -0.000134862 3 6 -0.000007340 -0.000034458 -0.000200640 4 6 -0.000005760 -0.000027990 -0.000074353 5 6 0.000001216 0.000002737 0.000191308 6 6 -0.000070706 0.000055751 0.000298097 7 1 -0.000007413 0.000023839 -0.000048275 8 1 -0.000006648 0.000008262 0.000017134 9 1 -0.000011585 0.000007300 -0.000022662 10 6 0.000007781 -0.000158237 -0.000316099 11 6 0.000044828 -0.000051452 -0.000209201 12 1 0.000004709 -0.000004414 0.000026832 13 1 0.000008345 0.000001307 0.000046630 14 1 0.000010496 -0.000000501 -0.000023811 15 8 -0.000053268 -0.000173299 -0.000380660 16 8 -0.000288721 0.000318057 0.000578285 17 16 0.000546799 0.000000382 0.000200045 18 1 0.000003498 -0.000005642 -0.000019816 19 1 -0.000012671 -0.000041030 -0.000055816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578285 RMS 0.000159800 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034775807 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.64831 # 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 -2.981323 -1.065373 -0.188422 2 6 0 -1.698252 -1.557692 0.058660 3 6 0 -0.634239 -0.669296 0.280002 4 6 0 -0.870647 0.719980 0.246552 5 6 0 -2.159032 1.205226 -0.005412 6 6 0 -3.213608 0.314179 -0.218996 7 1 0 0.848314 -2.248714 0.353773 8 1 0 -3.804323 -1.758469 -0.358634 9 1 0 -1.525484 -2.631884 0.082962 10 6 0 0.734053 -1.167975 0.554800 11 6 0 0.296396 1.649528 0.425625 12 1 0 -2.340322 2.278923 -0.039667 13 1 0 -4.215260 0.693492 -0.413484 14 1 0 0.694671 1.636216 1.458042 15 8 0 1.330344 1.281269 -0.494600 16 8 0 3.186384 -0.286183 0.371600 17 16 0 1.983895 -0.271091 -0.461031 18 1 0 0.074409 2.696919 0.137599 19 1 0 0.986516 -1.055311 1.630851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396317 0.000000 3 C 2.425923 1.403696 0.000000 4 C 2.798507 2.430642 1.409644 0.000000 5 C 2.421833 2.801810 2.433164 1.399601 0.000000 6 C 1.399305 2.424314 2.805239 2.422989 1.397037 7 H 4.044799 2.655109 2.167480 3.432123 4.593783 8 H 1.089349 2.156382 3.412269 3.887854 3.408113 9 H 2.155707 1.088268 2.164461 3.419147 3.890065 10 C 3.790373 2.512796 1.482032 2.496889 3.783631 11 C 4.300138 3.794673 2.502845 1.502703 2.532256 12 H 3.408420 3.891213 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893819 3.409221 2.157886 14 H 4.849986 4.229113 2.910183 2.181151 3.235903 15 O 4.918430 4.187862 2.874770 2.389292 3.524320 16 O 6.241905 5.057107 3.840876 4.181806 5.562365 17 S 5.035732 3.934924 2.749969 3.103435 4.421645 18 H 4.857842 4.609802 3.442945 2.193921 2.689584 19 H 4.365043 3.151531 2.144912 2.918389 4.204979 6 7 8 9 10 6 C 0.000000 7 H 4.836910 0.000000 8 H 2.159702 4.732325 0.000000 9 H 3.408846 2.419726 2.480115 0.000000 10 C 4.287140 1.105198 4.666894 2.733344 0.000000 11 C 3.810357 3.937774 5.389378 4.665528 2.854217 12 H 2.157546 5.551729 4.306457 4.979461 4.656854 13 H 1.088582 5.906357 2.486763 4.305750 5.375718 14 H 4.453637 4.041744 5.921583 5.003659 2.946334 15 O 4.653893 3.662359 5.968526 4.878739 2.730495 16 O 6.455163 3.052608 7.181285 5.271368 2.612479 17 S 5.235949 2.421661 5.977144 4.264389 1.843480 18 H 4.076232 5.010484 5.928009 5.564062 3.942917 19 H 4.789413 1.753350 5.234942 3.345398 1.110997 11 12 13 14 15 11 C 0.000000 12 H 2.750440 0.000000 13 H 4.687553 2.483692 0.000000 14 H 1.106655 3.444908 5.338424 0.000000 15 O 1.432298 3.830936 5.577257 2.083958 0.000000 16 O 3.478782 6.106832 7.507360 3.329355 2.579165 17 S 2.706028 5.037755 6.273931 2.997125 1.684659 18 H 1.108722 2.457045 4.766411 1.803715 1.995273 19 H 3.040557 4.997560 5.856287 2.712813 3.177321 16 17 18 19 16 O 0.000000 17 S 1.462696 0.000000 18 H 4.317180 3.579605 0.000000 19 H 2.648903 2.446576 4.140166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039016 0.6935698 0.5704638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581879750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 -0.000113 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785940798369E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062474 0.000051592 0.000117930 2 6 -0.000082423 0.000020866 -0.000120122 3 6 -0.000005779 -0.000031016 -0.000181133 4 6 -0.000006187 -0.000024851 -0.000069546 5 6 0.000006122 -0.000000182 0.000171506 6 6 -0.000059381 0.000048441 0.000269668 7 1 -0.000006826 0.000026598 -0.000043594 8 1 -0.000005246 0.000007477 0.000015858 9 1 -0.000010902 0.000007260 -0.000020230 10 6 0.000010123 -0.000145220 -0.000287630 11 6 0.000039805 -0.000045664 -0.000191316 12 1 0.000005028 -0.000004699 0.000024055 13 1 0.000009704 0.000000298 0.000042357 14 1 0.000009056 0.000000020 -0.000021740 15 8 -0.000040650 -0.000156475 -0.000337819 16 8 -0.000285501 0.000285942 0.000508648 17 16 0.000494769 0.000002692 0.000197275 18 1 0.000003100 -0.000005282 -0.000018462 19 1 -0.000012337 -0.000037795 -0.000055706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508648 RMS 0.000144571 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039271636 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 12.91766 # 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 -2.984885 -1.063327 -0.183526 2 6 0 -1.700702 -1.557380 0.053796 3 6 0 -0.634376 -0.670782 0.272179 4 6 0 -0.869797 0.718682 0.243751 5 6 0 -2.159496 1.205777 0.001680 6 6 0 -3.216337 0.316516 -0.207564 7 1 0 0.845546 -2.252675 0.329673 8 1 0 -3.809468 -1.755201 -0.350973 9 1 0 -1.528772 -2.631812 0.073292 10 6 0 0.733434 -1.173812 0.542078 11 6 0 0.298203 1.647939 0.417581 12 1 0 -2.339980 2.279750 -0.028010 13 1 0 -4.218993 0.697316 -0.393736 14 1 0 0.699712 1.636553 1.448773 15 8 0 1.328777 1.276857 -0.505432 16 8 0 3.181162 -0.277202 0.390392 17 16 0 1.990378 -0.271024 -0.459430 18 1 0 0.075769 2.694832 0.128132 19 1 0 0.983773 -1.073147 1.620026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.426242 1.403851 0.000000 4 C 2.798521 2.430420 1.409553 0.000000 5 C 2.421653 2.801471 2.433235 1.399709 0.000000 6 C 1.399327 2.424241 2.805607 2.423154 1.396954 7 H 4.043528 2.653850 2.166993 3.432017 4.593337 8 H 1.089342 2.156355 3.412550 3.887861 3.407956 9 H 2.155543 1.088276 2.164518 3.418934 3.889734 10 C 3.790066 2.512083 1.482156 2.498175 3.784642 11 C 4.300111 3.795000 2.503460 1.502650 2.531554 12 H 3.408262 3.890878 3.421234 2.161534 1.089438 13 H 2.160341 3.409652 3.894177 3.409393 2.157873 14 H 4.850774 4.231921 2.913410 2.181267 3.233375 15 O 4.918105 4.186093 2.872620 2.388840 3.525658 16 O 6.242396 5.058136 3.837604 4.174153 5.556343 17 S 5.045504 3.942357 2.753977 3.107182 4.428884 18 H 4.856799 4.608978 3.442733 2.193771 2.688807 19 H 4.359259 3.145467 2.144060 2.922414 4.206266 6 7 8 9 10 6 C 0.000000 7 H 4.836140 0.000000 8 H 2.159718 4.730741 0.000000 9 H 3.408723 2.418028 2.479924 0.000000 10 C 4.287625 1.105274 4.666210 2.731868 0.000000 11 C 3.809919 3.939810 5.389341 4.666116 2.857832 12 H 2.157436 5.551431 4.306336 4.979133 4.658107 13 H 1.088572 5.905533 2.486841 4.305635 5.376188 14 H 4.452122 4.049661 5.922482 5.007697 2.953199 15 O 4.655001 3.659031 5.968148 4.876289 2.730840 16 O 6.452754 3.059621 7.183524 5.275246 2.611186 17 S 5.245809 2.420799 5.987717 4.271010 1.843354 18 H 4.075173 5.011088 5.926838 5.563335 3.945920 19 H 4.786666 1.753683 5.227351 3.336870 1.111205 11 12 13 14 15 11 C 0.000000 12 H 2.749136 0.000000 13 H 4.686894 2.483655 0.000000 14 H 1.106661 3.440105 5.335791 0.000000 15 O 1.432389 3.833211 5.579076 2.084232 0.000000 16 O 3.466751 6.098859 7.505121 3.307601 2.578552 17 S 2.704630 5.044261 6.284766 2.990972 1.683973 18 H 1.108712 2.456118 4.765228 1.803705 1.995517 19 H 3.052899 5.000528 5.853080 2.729926 3.187338 16 17 18 19 16 O 0.000000 17 S 1.462943 0.000000 18 H 4.306418 3.578723 0.000000 19 H 2.640843 2.445567 4.153058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074848 0.6928727 0.5699932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582609500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786653360803E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051376 0.000045275 0.000108081 2 6 -0.000075652 0.000020277 -0.000105545 3 6 -0.000004385 -0.000027724 -0.000161809 4 6 -0.000007019 -0.000021690 -0.000064628 5 6 0.000010244 -0.000002903 0.000151787 6 6 -0.000048920 0.000041501 0.000241360 7 1 -0.000006255 0.000029492 -0.000038783 8 1 -0.000003872 0.000006710 0.000014609 9 1 -0.000010212 0.000007177 -0.000017816 10 6 0.000012376 -0.000132190 -0.000259065 11 6 0.000034715 -0.000040097 -0.000173059 12 1 0.000005256 -0.000004926 0.000021289 13 1 0.000010949 -0.000000650 0.000038099 14 1 0.000007663 0.000000448 -0.000019650 15 8 -0.000029091 -0.000139585 -0.000296156 16 8 -0.000279545 0.000253517 0.000440403 17 16 0.000444439 0.000004780 0.000193615 18 1 0.000002711 -0.000004937 -0.000016997 19 1 -0.000012025 -0.000034474 -0.000055734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444439 RMS 0.000129657 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 = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044870716 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.18701 # 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 -2.988366 -1.061321 -0.178504 2 6 0 -1.703132 -1.557069 0.049033 3 6 0 -0.634485 -0.672262 0.264324 4 6 0 -0.868877 0.717375 0.240845 5 6 0 -2.159833 1.206279 0.008690 6 6 0 -3.218921 0.318791 -0.196109 7 1 0 0.842781 -2.256487 0.305073 8 1 0 -3.814530 -1.751984 -0.343089 9 1 0 -1.532081 -2.631726 0.063798 10 6 0 0.732830 -1.179690 0.529161 11 6 0 0.299995 1.646417 0.409438 12 1 0 -2.339476 2.280513 -0.016499 13 1 0 -4.222521 0.701049 -0.373958 14 1 0 0.704560 1.637133 1.439470 15 8 0 1.327412 1.272508 -0.516079 16 8 0 3.175543 -0.268277 0.409093 17 16 0 1.996776 -0.270907 -0.457753 18 1 0 0.077073 2.692755 0.118390 19 1 0 0.981021 -1.091343 1.608897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396198 0.000000 3 C 2.426566 1.404009 0.000000 4 C 2.798544 2.430199 1.409461 0.000000 5 C 2.421470 2.801124 2.433300 1.399818 0.000000 6 C 1.399347 2.424162 2.805974 2.423325 1.396870 7 H 4.042272 2.652624 2.166506 3.431873 4.592852 8 H 1.089335 2.156329 3.412834 3.887876 3.407798 9 H 2.155377 1.088284 2.164576 3.418722 3.889394 10 C 3.789737 2.511344 1.482286 2.499489 3.785662 11 C 4.300098 3.795357 2.504113 1.502600 2.530825 12 H 3.408102 3.890535 3.421218 2.161547 1.089442 13 H 2.160391 3.409596 3.894533 3.409572 2.157860 14 H 4.851516 4.234764 2.916731 2.181367 3.230715 15 O 4.917993 4.184502 2.870574 2.388470 3.527130 16 O 6.242433 5.058863 3.834120 4.166191 5.549854 17 S 5.055134 3.949729 2.757900 3.110740 4.435882 18 H 4.855734 4.608139 3.442521 2.193615 2.688009 19 H 4.353359 3.139227 2.143214 2.926627 4.207694 6 7 8 9 10 6 C 0.000000 7 H 4.835356 0.000000 8 H 2.159736 4.729185 0.000000 9 H 3.408596 2.416400 2.479733 0.000000 10 C 4.288100 1.105349 4.665493 2.730347 0.000000 11 C 3.809469 3.941849 5.389318 4.666742 2.861566 12 H 2.157322 5.551084 4.306213 4.978797 4.659379 13 H 1.088561 5.904693 2.486922 4.305518 5.376645 14 H 4.450489 4.057862 5.923328 5.011806 2.960398 15 O 4.656297 3.655539 5.968001 4.874013 2.731178 16 O 6.449813 3.066852 7.185283 5.278906 2.609969 17 S 5.255444 2.419946 5.998167 4.277653 1.843216 18 H 4.074088 5.011603 5.925643 5.562594 3.948998 19 H 4.783935 1.754031 5.219579 3.328031 1.111411 11 12 13 14 15 11 C 0.000000 12 H 2.747782 0.000000 13 H 4.686212 2.483615 0.000000 14 H 1.106673 3.435104 5.333002 0.000000 15 O 1.432471 3.835585 5.581086 2.084482 0.000000 16 O 3.454682 6.090393 7.502274 3.286034 2.577897 17 S 2.703185 5.050497 6.295345 2.984944 1.683324 18 H 1.108705 2.455167 4.764012 1.803699 1.995746 19 H 3.065588 5.003701 5.849892 2.747676 3.197390 16 17 18 19 16 O 0.000000 17 S 1.463189 0.000000 18 H 4.295665 3.577778 0.000000 19 H 2.633039 2.444568 4.166310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107606 0.6922220 0.5695599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592572396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787285717466E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040809 0.000039053 0.000098130 2 6 -0.000069058 0.000019691 -0.000091316 3 6 -0.000003121 -0.000024568 -0.000142652 4 6 -0.000008199 -0.000018531 -0.000059451 5 6 0.000013597 -0.000005391 0.000132395 6 6 -0.000039287 0.000034980 0.000213276 7 1 -0.000005702 0.000032505 -0.000033821 8 1 -0.000002527 0.000005969 0.000013349 9 1 -0.000009513 0.000007055 -0.000015459 10 6 0.000014535 -0.000119190 -0.000230317 11 6 0.000029652 -0.000034797 -0.000154523 12 1 0.000005396 -0.000005096 0.000018566 13 1 0.000012077 -0.000001532 0.000033870 14 1 0.000006337 0.000000784 -0.000017568 15 8 -0.000018776 -0.000122899 -0.000255997 16 8 -0.000270995 0.000221202 0.000373737 17 16 0.000395784 0.000006430 0.000189095 18 1 0.000002343 -0.000004611 -0.000015435 19 1 -0.000011733 -0.000031055 -0.000055879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395784 RMS 0.000115128 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051959887 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.45635 # 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 -2.991768 -1.059358 -0.173342 2 6 0 -1.705542 -1.556763 0.044386 3 6 0 -0.634568 -0.673734 0.256434 4 6 0 -0.867891 0.716060 0.237827 5 6 0 -2.160046 1.206731 0.015603 6 6 0 -3.221362 0.321000 -0.184636 7 1 0 0.840022 -2.260134 0.279946 8 1 0 -3.819508 -1.748823 -0.334956 9 1 0 -1.535410 -2.631628 0.054505 10 6 0 0.732242 -1.185607 0.516035 11 6 0 0.301768 1.644966 0.401200 12 1 0 -2.338812 2.281211 -0.005161 13 1 0 -4.225845 0.704688 -0.354162 14 1 0 0.709203 1.637957 1.430139 15 8 0 1.326255 1.268237 -0.526531 16 8 0 3.169531 -0.259431 0.427701 17 16 0 2.003091 -0.270734 -0.455997 18 1 0 0.078314 2.690692 0.108379 19 1 0 0.978263 -1.109913 1.597437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426892 1.404169 0.000000 4 C 2.798575 2.429980 1.409366 0.000000 5 C 2.421285 2.800768 2.433358 1.399930 0.000000 6 C 1.399368 2.424079 2.806340 2.423504 1.396785 7 H 4.041033 2.651436 2.166017 3.431686 4.592323 8 H 1.089327 2.156303 3.413122 3.887900 3.407639 9 H 2.155209 1.088293 2.164634 3.418509 3.889047 10 C 3.789384 2.510577 1.482422 2.500832 3.786693 11 C 4.300099 3.795745 2.504806 1.502551 2.530072 12 H 3.407938 3.890184 3.421196 2.161562 1.089447 13 H 2.160441 3.409536 3.894887 3.409756 2.157846 14 H 4.852201 4.237634 2.920141 2.181452 3.227919 15 O 4.918106 4.183105 2.868643 2.388184 3.528737 16 O 6.242014 5.059282 3.830424 4.157934 5.542909 17 S 5.064626 3.957045 2.761740 3.114112 4.442636 18 H 4.854652 4.607289 3.442308 2.193452 2.687192 19 H 4.347340 3.132802 2.142374 2.931041 4.209278 6 7 8 9 10 6 C 0.000000 7 H 4.834556 0.000000 8 H 2.159755 4.727659 0.000000 9 H 3.408465 2.414851 2.479542 0.000000 10 C 4.288565 1.105424 4.664743 2.728778 0.000000 11 C 3.809008 3.943884 5.389308 4.667406 2.865421 12 H 2.157205 5.550683 4.306088 4.978454 4.660670 13 H 1.088550 5.903835 2.487006 4.305399 5.377089 14 H 4.448733 4.066346 5.924109 5.015976 2.967934 15 O 4.657786 3.651880 5.968101 4.871927 2.731510 16 O 6.446346 3.074289 7.186557 5.282334 2.608828 17 S 5.264855 2.419102 6.008498 4.284322 1.843067 18 H 4.072979 5.012016 5.924428 5.561843 3.952151 19 H 4.781229 1.754395 5.211618 3.318856 1.111615 11 12 13 14 15 11 C 0.000000 12 H 2.746380 0.000000 13 H 4.685507 2.483569 0.000000 14 H 1.106692 3.429907 5.330049 0.000000 15 O 1.432544 3.838054 5.583288 2.084707 0.000000 16 O 3.442600 6.081453 7.498828 3.264686 2.577207 17 S 2.701702 5.056461 6.305669 2.979053 1.682710 18 H 1.108701 2.454193 4.762765 1.803696 1.995957 19 H 3.078633 5.007098 5.846731 2.766075 3.207481 16 17 18 19 16 O 0.000000 17 S 1.463432 0.000000 18 H 4.284952 3.576776 0.000000 19 H 2.625501 2.443580 4.179928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137224 0.6916170 0.5691628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610630120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787839244361E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030769 0.000032999 0.000087936 2 6 -0.000062602 0.000019116 -0.000077602 3 6 -0.000001973 -0.000021564 -0.000123668 4 6 -0.000009678 -0.000015373 -0.000053948 5 6 0.000016226 -0.000007621 0.000113548 6 6 -0.000030467 0.000028898 0.000185527 7 1 -0.000005167 0.000035618 -0.000028695 8 1 -0.000001213 0.000005261 0.000012056 9 1 -0.000008803 0.000006902 -0.000013184 10 6 0.000016595 -0.000106277 -0.000201343 11 6 0.000024698 -0.000029800 -0.000135818 12 1 0.000005453 -0.000005213 0.000015921 13 1 0.000013085 -0.000002345 0.000029688 14 1 0.000005094 0.000001026 -0.000015517 15 8 -0.000009826 -0.000106650 -0.000217578 16 8 -0.000260025 0.000189379 0.000308834 17 16 0.000348829 0.000007484 0.000183755 18 1 0.000002002 -0.000004310 -0.000013785 19 1 -0.000011459 -0.000027529 -0.000056127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348829 RMS 0.000101063 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061119228 at pt 143 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.72570 # 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 -2.995088 -1.057444 -0.168030 2 6 0 -1.707930 -1.556463 0.039868 3 6 0 -0.634625 -0.675197 0.248512 4 6 0 -0.866843 0.714739 0.234694 5 6 0 -2.160137 1.207133 0.022408 6 6 0 -3.223661 0.323141 -0.173152 7 1 0 0.837267 -2.263595 0.254269 8 1 0 -3.824399 -1.745725 -0.326555 9 1 0 -1.538754 -2.631521 0.045439 10 6 0 0.731670 -1.191557 0.502689 11 6 0 0.303516 1.643589 0.392873 12 1 0 -2.337995 2.281844 0.005985 13 1 0 -4.228965 0.708229 -0.334363 14 1 0 0.713631 1.639027 1.420789 15 8 0 1.325309 1.264055 -0.536781 16 8 0 3.163128 -0.250687 0.446213 17 16 0 2.009322 -0.270503 -0.454163 18 1 0 0.079485 2.688644 0.098106 19 1 0 0.975502 -1.128864 1.585626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427222 1.404331 0.000000 4 C 2.798615 2.429762 1.409269 0.000000 5 C 2.421099 2.800403 2.433409 1.400045 0.000000 6 C 1.399388 2.423990 2.806704 2.423691 1.396699 7 H 4.039812 2.650289 2.165527 3.431450 4.591747 8 H 1.089320 2.156276 3.413414 3.887933 3.407479 9 H 2.155040 1.088302 2.164692 3.418295 3.888690 10 C 3.789008 2.509782 1.482564 2.502205 3.787734 11 C 4.300114 3.796164 2.505538 1.502506 2.529293 12 H 3.407771 3.889824 3.421167 2.161576 1.089453 13 H 2.160490 3.409471 3.895239 3.409946 2.157832 14 H 4.852824 4.240525 2.923638 2.181519 3.224988 15 O 4.918452 4.181911 2.866832 2.387981 3.530477 16 O 6.241136 5.059385 3.826516 4.149392 5.535522 17 S 5.073980 3.964306 2.765499 3.117299 4.449148 18 H 4.853556 4.606428 3.442093 2.193284 2.686357 19 H 4.341198 3.126183 2.141541 2.935665 4.211029 6 7 8 9 10 6 C 0.000000 7 H 4.833738 0.000000 8 H 2.159775 4.726169 0.000000 9 H 3.408331 2.413391 2.479352 0.000000 10 C 4.289022 1.105499 4.663959 2.727159 0.000000 11 C 3.808535 3.945908 5.389315 4.668108 2.869395 12 H 2.157085 5.550220 4.305961 4.978102 4.661981 13 H 1.088539 5.902959 2.487092 4.305277 5.377521 14 H 4.446849 4.075108 5.924819 5.020199 2.975808 15 O 4.659471 3.648048 5.968456 4.870046 2.731837 16 O 6.442357 3.081926 7.187339 5.285516 2.607760 17 S 5.274039 2.418265 6.018710 4.291020 1.842906 18 H 4.071850 5.012313 5.923199 5.561081 3.955375 19 H 4.778555 1.754774 5.203461 3.309326 1.111817 11 12 13 14 15 11 C 0.000000 12 H 2.744928 0.000000 13 H 4.684779 2.483520 0.000000 14 H 1.106718 3.424515 5.326931 0.000000 15 O 1.432608 3.840610 5.585684 2.084907 0.000000 16 O 3.430527 6.072056 7.494788 3.243587 2.576490 17 S 2.700184 5.062151 6.315734 2.973309 1.682132 18 H 1.108700 2.453198 4.761493 1.803698 1.996150 19 H 3.092042 5.010734 5.843607 2.785133 3.217614 16 17 18 19 16 O 0.000000 17 S 1.463672 0.000000 18 H 4.274307 3.575727 0.000000 19 H 2.618237 2.442602 4.193916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163641 0.6910574 0.5688008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635952331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788315556972E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021261 0.000027178 0.000077422 2 6 -0.000056276 0.000018564 -0.000064541 3 6 -0.000000924 -0.000018731 -0.000104908 4 6 -0.000011407 -0.000012231 -0.000048077 5 6 0.000018173 -0.000009578 0.000095421 6 6 -0.000022444 0.000023265 0.000158232 7 1 -0.000004654 0.000038810 -0.000023398 8 1 0.000000064 0.000004589 0.000010714 9 1 -0.000008085 0.000006723 -0.000011013 10 6 0.000018552 -0.000093519 -0.000172150 11 6 0.000019918 -0.000025144 -0.000117049 12 1 0.000005432 -0.000005283 0.000013379 13 1 0.000013969 -0.000003086 0.000025572 14 1 0.000003942 0.000001175 -0.000013517 15 8 -0.000002308 -0.000091028 -0.000181085 16 8 -0.000246809 0.000158388 0.000245874 17 16 0.000303625 0.000007837 0.000177645 18 1 0.000001695 -0.000004036 -0.000012062 19 1 -0.000011204 -0.000023893 -0.000056459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303625 RMS 0.000087560 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073247354 at pt 286 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 13.99504 # 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 -2.998324 -1.055581 -0.162561 2 6 0 -1.710294 -1.556169 0.035490 3 6 0 -0.634656 -0.676648 0.240561 4 6 0 -0.865735 0.713416 0.231446 5 6 0 -2.160110 1.207485 0.029096 6 6 0 -3.225815 0.325212 -0.161664 7 1 0 0.834517 -2.266849 0.228028 8 1 0 -3.829198 -1.742697 -0.317873 9 1 0 -1.542108 -2.631406 0.036620 10 6 0 0.731115 -1.197533 0.489116 11 6 0 0.305235 1.642291 0.384461 12 1 0 -2.337027 2.282415 0.016922 13 1 0 -4.231879 0.711668 -0.314575 14 1 0 0.717838 1.640344 1.411424 15 8 0 1.324575 1.259970 -0.546827 16 8 0 3.156339 -0.242065 0.464624 17 16 0 2.015470 -0.270211 -0.452250 18 1 0 0.080583 2.686615 0.087579 19 1 0 0.972743 -1.148202 1.573442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800029 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 4.038614 2.649189 2.165033 3.431158 4.591118 8 H 1.089312 2.156250 3.413709 3.887976 3.407318 9 H 2.154870 1.088312 2.164750 3.418081 3.888325 10 C 3.788608 2.508959 1.482711 2.503607 3.788788 11 C 4.300146 3.796615 2.506308 1.502462 2.528491 12 H 3.407601 3.889456 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895588 3.410142 2.157817 14 H 4.853380 4.243432 2.927219 2.181570 3.221922 15 O 4.919034 4.180929 2.865145 2.387863 3.532346 16 O 6.239796 5.059165 3.822396 4.140579 5.527704 17 S 5.083194 3.971511 2.769178 3.120305 4.455418 18 H 4.852450 4.605559 3.441876 2.193110 2.685507 19 H 4.334935 3.119362 2.140716 2.940506 4.212960 6 7 8 9 10 6 C 0.000000 7 H 4.832902 0.000000 8 H 2.159796 4.724720 0.000000 9 H 3.408192 2.412030 2.479163 0.000000 10 C 4.289471 1.105575 4.663141 2.725489 0.000000 11 C 3.808053 3.947909 5.389337 4.668850 2.873487 12 H 2.156961 5.549690 4.305832 4.977743 4.663315 13 H 1.088528 5.902063 2.487181 4.305154 5.377943 14 H 4.444837 4.084140 5.925451 5.024470 2.984020 15 O 4.661349 3.644038 5.969071 4.868377 2.732160 16 O 6.437852 3.089756 7.187623 5.288436 2.606767 17 S 5.282995 2.417435 6.028799 4.297744 1.842733 18 H 4.070703 5.012480 5.921958 5.560313 3.958665 19 H 4.775922 1.755168 5.195107 3.299423 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743428 0.000000 13 H 4.684028 2.483465 0.000000 14 H 1.106751 3.418932 5.323646 0.000000 15 O 1.432662 3.843246 5.588270 2.085081 0.000000 16 O 3.418482 6.062220 7.490162 3.222760 2.575753 17 S 2.698639 5.067569 6.325536 2.967719 1.681587 18 H 1.108702 2.452185 4.760197 1.803703 1.996322 19 H 3.105816 5.014626 5.840532 2.804856 3.227790 16 17 18 19 16 O 0.000000 17 S 1.463910 0.000000 18 H 4.263755 3.574636 0.000000 19 H 2.611256 2.441634 4.208273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186802 0.6905429 0.5684734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667973414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex4_DA_irc_pm6.chk" B after Tr= -0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 -0.000117 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788716502300E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012296 0.000021636 0.000066563 2 6 -0.000050096 0.000018039 -0.000052254 3 6 0.000000031 -0.000016077 -0.000086410 4 6 -0.000013334 -0.000009131 -0.000041837 5 6 0.000019483 -0.000011258 0.000078140 6 6 -0.000015220 0.000018097 0.000131501 7 1 -0.000004157 0.000042057 -0.000017927 8 1 0.000001299 0.000003961 0.000009306 9 1 -0.000007359 0.000006523 -0.000008970 10 6 0.000020417 -0.000080977 -0.000142799 11 6 0.000015372 -0.000020866 -0.000098341 12 1 0.000005341 -0.000005308 0.000010951 13 1 0.000014730 -0.000003754 0.000021565 14 1 0.000002885 0.000001229 -0.000011582 15 8 0.000003780 -0.000076225 -0.000146631 16 8 -0.000231505 0.000128518 0.000185066 17 16 0.000260173 0.000007472 0.000170802 18 1 0.000001425 -0.000003791 -0.000010277 19 1 -0.000010972 -0.000020146 -0.000056863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260173 RMS 0.000074741 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089818324 at pt 380 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 14.26439 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001351 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26439 2 -0.07510 -13.99504 3 -0.07506 -13.72570 4 -0.07500 -13.45635 5 -0.07494 -13.18701 6 -0.07487 -12.91766 7 -0.07479 -12.64831 8 -0.07470 -12.37897 9 -0.07460 -12.10962 10 -0.07450 -11.84028 11 -0.07439 -11.57093 12 -0.07427 -11.30159 13 -0.07414 -11.03225 14 -0.07400 -10.76291 15 -0.07385 -10.49357 16 -0.07370 -10.22424 17 -0.07353 -9.95491 18 -0.07336 -9.68559 19 -0.07318 -9.41628 20 -0.07299 -9.14698 21 -0.07278 -8.87768 22 -0.07257 -8.60840 23 -0.07234 -8.33913 24 -0.07210 -8.06987 25 -0.07184 -7.80062 26 -0.07156 -7.53141 27 -0.07125 -7.26225 28 -0.07093 -6.99317 29 -0.07056 -6.72418 30 -0.07015 -6.45527 31 -0.06967 -6.18639 32 -0.06911 -5.91746 33 -0.06846 -5.64847 34 -0.06767 -5.37948 35 -0.06675 -5.11059 36 -0.06563 -4.84196 37 -0.06427 -4.57364 38 -0.06253 -4.30534 39 -0.06031 -4.03710 40 -0.05742 -3.76896 41 -0.05367 -3.50042 42 -0.04898 -3.23143 43 -0.04346 -2.96222 44 -0.03734 -2.69294 45 -0.03090 -2.42363 46 -0.02446 -2.15431 47 -0.01834 -1.88498 48 -0.01286 -1.61566 49 -0.00828 -1.34634 50 -0.00478 -1.07703 51 -0.00237 -0.80774 52 -0.00091 -0.53847 53 -0.00020 -0.26927 54 0.00000 0.00000 55 -0.00015 0.26926 56 -0.00050 0.53851 57 -0.00098 0.80780 58 -0.00152 1.07710 59 -0.00207 1.34640 60 -0.00262 1.61571 61 -0.00315 1.88502 62 -0.00365 2.15434 63 -0.00412 2.42366 64 -0.00455 2.69298 65 -0.00494 2.96230 66 -0.00531 3.23163 67 -0.00564 3.50096 68 -0.00595 3.77029 69 -0.00623 4.03963 70 -0.00649 4.30896 71 -0.00673 4.57830 72 -0.00695 4.84764 73 -0.00716 5.11698 74 -0.00735 5.38633 75 -0.00752 5.65567 76 -0.00769 5.92502 77 -0.00784 6.19436 78 -0.00798 6.46371 79 -0.00811 6.73305 80 -0.00823 7.00240 81 -0.00835 7.27175 82 -0.00846 7.54109 83 -0.00856 7.81043 84 -0.00865 8.07977 85 -0.00874 8.34910 86 -0.00882 8.61843 87 -0.00890 8.88776 88 -0.00897 9.15708 89 -0.00904 9.42640 90 -0.00910 9.69573 91 -0.00917 9.96505 92 -0.00922 10.23437 93 -0.00928 10.50370 94 -0.00933 10.77303 95 -0.00938 11.04235 96 -0.00943 11.31168 97 -0.00948 11.58101 98 -0.00952 11.85033 99 -0.00956 12.11965 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998324 -1.055581 -0.162561 2 6 0 -1.710294 -1.556169 0.035490 3 6 0 -0.634656 -0.676648 0.240561 4 6 0 -0.865735 0.713416 0.231446 5 6 0 -2.160110 1.207485 0.029096 6 6 0 -3.225815 0.325212 -0.161664 7 1 0 0.834517 -2.266849 0.228028 8 1 0 -3.829198 -1.742697 -0.317873 9 1 0 -1.542108 -2.631406 0.036620 10 6 0 0.731115 -1.197533 0.489116 11 6 0 0.305235 1.642291 0.384461 12 1 0 -2.337027 2.282415 0.016922 13 1 0 -4.231879 0.711668 -0.314575 14 1 0 0.717838 1.640344 1.411424 15 8 0 1.324575 1.259970 -0.546827 16 8 0 3.156339 -0.242065 0.464624 17 16 0 2.015470 -0.270211 -0.452250 18 1 0 0.080583 2.686615 0.087579 19 1 0 0.972743 -1.148202 1.573442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427556 1.404496 0.000000 4 C 2.798666 2.429546 1.409169 0.000000 5 C 2.420910 2.800029 2.433451 1.400163 0.000000 6 C 1.399408 2.423895 2.807065 2.423885 1.396612 7 H 4.038614 2.649189 2.165033 3.431158 4.591118 8 H 1.089312 2.156250 3.413709 3.887976 3.407318 9 H 2.154870 1.088312 2.164750 3.418081 3.888325 10 C 3.788608 2.508959 1.482711 2.503607 3.788788 11 C 4.300146 3.796615 2.506308 1.502462 2.528491 12 H 3.407601 3.889456 3.421131 2.161592 1.089459 13 H 2.160540 3.409402 3.895588 3.410142 2.157817 14 H 4.853380 4.243432 2.927219 2.181570 3.221922 15 O 4.919034 4.180929 2.865145 2.387863 3.532346 16 O 6.239796 5.059165 3.822396 4.140579 5.527704 17 S 5.083194 3.971511 2.769178 3.120305 4.455418 18 H 4.852450 4.605559 3.441876 2.193110 2.685507 19 H 4.334935 3.119362 2.140716 2.940506 4.212960 6 7 8 9 10 6 C 0.000000 7 H 4.832902 0.000000 8 H 2.159796 4.724720 0.000000 9 H 3.408192 2.412030 2.479163 0.000000 10 C 4.289471 1.105575 4.663141 2.725489 0.000000 11 C 3.808053 3.947909 5.389337 4.668850 2.873487 12 H 2.156961 5.549690 4.305832 4.977743 4.663315 13 H 1.088528 5.902063 2.487181 4.305154 5.377943 14 H 4.444837 4.084140 5.925451 5.024470 2.984020 15 O 4.661349 3.644038 5.969071 4.868377 2.732160 16 O 6.437852 3.089756 7.187623 5.288436 2.606767 17 S 5.282995 2.417435 6.028799 4.297744 1.842733 18 H 4.070703 5.012480 5.921958 5.560313 3.958665 19 H 4.775922 1.755168 5.195107 3.299423 1.112016 11 12 13 14 15 11 C 0.000000 12 H 2.743428 0.000000 13 H 4.684028 2.483465 0.000000 14 H 1.106751 3.418932 5.323646 0.000000 15 O 1.432662 3.843246 5.588270 2.085081 0.000000 16 O 3.418482 6.062220 7.490162 3.222760 2.575753 17 S 2.698639 5.067569 6.325536 2.967719 1.681587 18 H 1.108702 2.452185 4.760197 1.803703 1.996322 19 H 3.105816 5.014626 5.840532 2.804856 3.227790 16 17 18 19 16 O 0.000000 17 S 1.463910 0.000000 18 H 4.263755 3.574636 0.000000 19 H 2.611256 2.441634 4.208273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186802 0.6905429 0.5684734 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018031 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863599 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562142 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699621 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779399 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845718 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.792090 Mulliken charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123438 6 C -0.167082 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018031 12 H 0.149115 13 H 0.151021 14 H 0.136401 15 O -0.562142 16 O -0.699621 17 S 1.220601 18 H 0.154282 19 H 0.207910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025677 6 C -0.016060 10 C -0.214182 11 C 0.272652 15 O -0.562142 16 O -0.699621 17 S 1.220601 APT charges: 1 1 C -0.110839 2 C -0.206678 3 C 0.092989 4 C -0.102341 5 C -0.123438 6 C -0.167082 7 H 0.189310 8 H 0.146014 9 H 0.153932 10 C -0.611403 11 C -0.018031 12 H 0.149115 13 H 0.151021 14 H 0.136401 15 O -0.562142 16 O -0.699621 17 S 1.220601 18 H 0.154282 19 H 0.207910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092989 4 C -0.102341 5 C 0.025677 6 C -0.016060 10 C -0.214182 11 C 0.272652 15 O -0.562142 16 O -0.699621 17 S 1.220601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0451 Y= -0.9981 Z= -0.6145 Tot= 4.2115 N-N= 3.410667973414D+02 E-N=-6.103378416970D+02 KE=-3.436847839291D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.393 -5.622 95.103 11.356 -2.412 30.589 This type of calculation cannot be archived. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 10 minutes 52.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:22:30 2017.